CID,SMILES,description,polararea,xlogp,inchi,iupacname,SELFIES
5354212,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]\\4([C@H]3CC/C4=C/C(=O)OC)C,"The molecule is a steroid ester that is methyl (17E)-pregna-4,17-dien-21-oate substituted by oxo groups at positions 3 and 11. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a steroid ester and a methyl ester. It derives from a hydride of a pregnane.",60.4,2.5,"InChI=1S/C22H28O4/c1-21-9-8-15(23)10-13(21)4-6-16-17-7-5-14(11-19(25)26-3)22(17,2)12-18(24)20(16)21/h10-11,16-17,20H,4-9,12H2,1-3H3/b14-11-/t16-,17-,20+,21-,22+/m0/s1","methyl (2Z)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate",
53239731,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O,The molecule is a branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine having two alpha-L-fucosyl residues at the 3- and 6-positions as well as an N-acetyl-beta-D-glucosaminyl residue at the 4-position. It has a role as a carbohydrate allergen. It is a glucosamine oligosaccharide and an amino tetrasaccharide. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc.,325.0,-6.9,"InChI=1S/C28H48N2O19/c1-7-15(34)19(38)21(40)27(44-7)43-6-12-23(48-26-13(29-9(3)32)18(37)17(36)11(5-31)47-26)24(14(25(42)46-12)30-10(4)33)49-28-22(41)20(39)16(35)8(2)45-28/h7-8,11-28,31,34-42H,5-6H2,1-4H3,(H,29,32)(H,30,33)/t7-,8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27+,28-/m0/s1","N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][#Branch1][O][C@H1][Branch2][#Branch1][=Branch1][C@@H1][Branch2][=Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring2][=Branch2][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][O]
49859627,COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"The molecule is an indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a 4-methoxyglucobrassicin.",228.0,-0.2,"InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12-/t11-,14-,15+,16-,17+/m1/s1","[(Z)-[2-(4-methoxy-1H-indol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][Branch1][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][/S][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
3955,CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4,"The molecule is a synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has a role as a mu-opioid receptor agonist, an antidiarrhoeal drug and an anticoronaviral agent. It is a member of piperidines, a monocarboxylic acid amide, a member of monochlorobenzenes and a tertiary alcohol. It is a conjugate base of a loperamide(1+).",43.8,5.0,"InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3","4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
440649,CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O,"The molecule is a 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 and a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5. It has a role as a human metabolite and a mouse metabolite.",255.0,-2.1,"InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1","4-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-4-hydroxybutanoic acid",[C][C][=C][Branch2][Ring1][S][S][C][=Branch1][P][=N+1][Ring1][Branch1][C][C][=C][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
5780,C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O,"The molecule is the D-enantiomer of glucitol (also known as D-sorbitol). It has a role as a sweetening agent, a laxative, a metabolite, a cathartic, a human metabolite, a food humectant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a L-glucitol.",121.0,-3.1,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1","(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol",[C][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][O][O]
52929771,CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)O)O,The molecule is a 1-(alk-1-enyl)-sn-glycero-3-phosphate in which the alkenyl group is specified as 1Z-octadecenyl. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-).,96.2,6.7,"InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h17-18,21-22H,2-16,19-20H2,1H3,(H2,23,24,25)/b18-17-/t21-/m1/s1",[(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propyl] dihydrogen phosphate,
56955923,C1=CC=C(C=C1)[As](=O)(O)[O-],The molecule is the organoarsonic acid anion formed by loss of a single proton from the arsonic acid grouping in phenylarsonic acid. It is a conjugate base of a phenylarsonic acid.,60.4,,"InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)/p-1",hydroxy(phenyl)arsinate,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][As][=Branch1][C][=O][Branch1][C][O][O-1]
69527,CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC,The molecule is an acyclic carboxylic anhydride resulting from the formal condensation of the carboxy groups of two molecules of dodecanoic acid. It derives from a dodecanoic acid.,43.4,10.2,"InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3",dodecanoyl dodecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
86289485,CC1=C2C=C(C=C(C2=CC=C1)C(=O)O)[O-],The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at positions 3 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-5-methyl-1-naphthoic acid.,60.4,3.4,"InChI=1S/C12H10O3/c1-7-3-2-4-9-10(7)5-8(13)6-11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1",4-carboxy-8-methylnaphthalen-2-olate,[C][C][=C][C][=C][Branch2][Ring1][C][C][=C][Branch1][=Branch2][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][O-1]
23724633,CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)OP(=O)(O)O)O,"The molecule is an optically active 9-(phosphonooxy)-10-hydroxy derivative of stearic acid with (9S,10S)-configuration. It is a carboxyalkyl phosphate and a hydroxyalkyl phosphate. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate.",124.0,4.0,"InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1","(9S,10S)-10-hydroxy-9-phosphonooxyoctadecanoic acid",[C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
71298190,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O,The molecule is an amino tetrasaccharide that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc in which the hydroxy group at position 4 of the beta-D-galactopyranosyl moiety has been glycosylated by an alpha-D-galactopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.,337.0,-7.4,"InChI=1S/C26H45NO20/c1-6-12(32)15(35)17(37)24(41-6)47-22-19(39)20(45-25-18(38)16(36)13(33)8(3-28)43-25)10(5-30)44-26(22)46-21-11(27-7(2)31)23(40)42-9(4-29)14(21)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17-,18+,19-,20-,21+,22+,23?,24-,25+,26-/m0/s1","N-[(3R,4R,5R,6R)-2,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][#Branch1][=Branch1][C@H1][Branch2][=Branch1][P][C@@H1][Branch2][=Branch1][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][#C][C@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][#C][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][#C][O][C][Branch1][#Branch2][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][O][O][C][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O]
23674745,CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].O.O.[Na+],"The molecule is a hydrate that is the dihydrate form of loxoprofen sodium. The parent acid, loxoprofen, is a prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antipyretic. It contains a loxoprofen sodium.",59.2,,"InChI=1S/C15H18O3.Na.2H2O/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;2*1H2/q;+1;;/p-1",sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate,[C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][O-1].[O].[O].[Na+1]
70678725,COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NO[C@]4(C3)C=C(C(=O)[C@@H]([C@H]4O)Br)Br)C=C1Br)O)Br,"The molecule is an alklaoid obtained from the marine sponge Aplysinella. It has a role as an antineoplastic agent and a marine metabolite. It is a spiro compound, an alpha-bromoketone, an alkaloid, a secondary alcohol, an ether, a methylium and a monocarboxylic acid amide. It derives from a N-substituted putrescine.",168.0,1.1,"InChI=1S/C23H24Br4N4O8/c1-37-17-11(25)7-23(19(34)15(17)27)9-13(31-39-23)21(36)29-5-3-2-4-28-20(35)12-8-22(38-30-12)6-10(24)16(32)14(26)18(22)33/h6-7,14,18-19,33-34H,2-5,8-9H2,1H3,(H,28,35)(H,29,36)/t14-,18+,19-,22-,23+/m0/s1","(5S,6R)-7,9-dibromo-N-[4-[[(5R,6S,7R)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide",[C][O][C][=C][Branch2][Branch1][S][C@@H1][Branch2][Branch1][O][C@][Branch2][Ring2][P][C][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][C][=N][O][C@][Branch1][Ring2][C][Ring1][Branch1][C][=C][Branch1][=N][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C@H1][Ring1][Branch2][O][Br][Br][C][=C][Ring2][Ring2][C][Br][O][Br]
69212,CC1=CC(=O)C(=O)C=C1O,"The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is 2-hydroxy-1,4-benzoquinone carrying an additional methyl substituent at position 5. It is a conjugate acid of a 2-oxido-5-methylquinone.",54.4,-0.4,"InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8H,1H3","4-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione",[C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O]
12308716,CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@@H]([C@@]4(CC3)C)C5=COC=C5)C)C,"The molecule is a limonoid that is the C-17 epimer of azadiradione. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid.",73.6,4.8,"InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24+,26-,27-,28-/m1/s1","[(5R,7R,8R,9R,10R,13S,17S)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate",[C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][C@][Branch1][=C][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][Branch2][Ring2][Ring1][C@@H1][C@@][Ring1][=N][Branch2][Ring1][O][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][O][C@@][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][#Branch2][C][C][=C][O][C][=C][Ring1][Branch1][C][C]
5471966,CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C,"The molecule is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid, a secondary alcohol and a tricyclic triterpenoid.",94.8,6.2,"InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,20-21,24,26,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1","(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid",[C][C][=Branch2][Branch1][=N][=C][C][C][C@H1][Branch2][Ring2][P][C@H1][C@@H1][Branch2][Ring2][O][C][C@@][Branch2][Ring2][Branch1][C@@][Ring1][Branch1][Branch2][Ring1][=C][C][C][C][=C][Ring1][=Branch1][C][C][C@H1][Branch1][=C][C@][Ring1][=Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=C][C][C][C][O][C][=Branch1][C][=O][O][C]
13376,CCCCNC=O,The molecule is a member of the class of formamides that is formamide substituted by a butyl group at the N atom. It has a role as a human metabolite. It derives from a formamide.,29.1,0.8,"InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)",N-butylformamide,[C][C][C][C][N][C][=O]
6913121,CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C,"The molecule is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a quinolinium ion.",16.4,4.6,"InChI=1S/C24H29N3O/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2","trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium",
86289860,C(CCC[C@H](CC(=O)O)O)CCCO,"The molecule is a dihydroxy monocarboxylic acid that is 10-hydroxydecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 10-hydroxycapric acid.",77.8,0.9,"InChI=1S/C10H20O4/c11-7-5-3-1-2-4-6-9(12)8-10(13)14/h9,11-12H,1-8H2,(H,13,14)/t9-/m1/s1","(3R)-3,10-dihydroxydecanoic acid",[C][Branch1][=C][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][C][C][O]
14345637,CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,"The molecule is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid.",72.8,14.3,"InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-","(1-hydroxy-3-octadecanoyloxypropan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate",
10825777,C1C(=O)NC2=C(C=C(C=C2S1)CC(C(=O)O)N)O,"The molecule is a member of the class of benzothiazines that is 3,4-dihydro-2H-1,4-benzothiazin-3-one bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a lactam, a member of phenols and a non-proteinogenic alpha-amino acid.",138.0,-2.3,"InChI=1S/C11H12N2O4S/c12-6(11(16)17)1-5-2-7(14)10-8(3-5)18-4-9(15)13-10/h2-3,6,14H,1,4,12H2,(H,13,15)(H,16,17)","2-amino-3-(5-hydroxy-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid",[C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O]
11060176,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)N)O)CO)CO)N)O)O)O,The molecule is an amino trisaccharide comprising of three 2-amino-2-deoxy-D-glucopyranose units joined by beta-(1->4) linkages. It has a role as a marine metabolite and a eukaryotic metabolite.,286.0,-7.6,"InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1","(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol",[C][Branch2][Branch1][#C][C@@H1][C@H1][Branch2][Branch1][=Branch2][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring2][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][P][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][O][C@@H1][C@H1][Branch1][=C][O][C][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][O][C][O][C][O][N][O][O][O]
279,C(C(C(=O)O)NC(=O)N)C(=O)O,"The molecule is an N-carbamoylamino acid that is aspartic acid with one of its amino hydrogens replaced by a carbamoyl group. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a N-carbamoyl-amino acid, an aspartic acid derivative and a C4-dicarboxylic acid. It is a conjugate acid of a N-carbamoylaspartate(2-).",130.0,-1.9,"InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)",2-(carbamoylamino)butanedioic acid,[C][Branch1][#C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O]
135814272,C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)[O-],The molecule is the conjugate base of Photinus luciferin; major species at pH 7.3. It is a conjugate base of a Photinus luciferin. It is an enantiomer of an ent-Photinus luciferin(1-).,139.0,2.9,"InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1","(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate",[C][C@@H1][Branch2][Ring1][#Branch2][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O-1]
72189985,CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,"The molecule is a FAHFA (fatty acid ester of a hydroxy fatty acid) obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxyoctadecanoic acid (9-hydroxystearic acid). It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 9-PAHSA(1-).",63.6,14.2,"InChI=1S/C34H66O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)",9-hexadecanoyloxyoctadecanoic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
443078,C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O,The molecule is a steroid glucosiduronic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a 3alpha-hydroxy-5beta-androstan-17-one.,134.0,2.3,"InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1","(2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][C@][C][C][C@H1][Branch2][Ring1][#Branch2][C][C@H1][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C][C@][Branch1][#Branch2][C@H1][Ring1][=Branch1][C][C][C][Ring1][Branch1][=O][C][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O]
132282124,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O,The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#12. It is a conjugate acid of an oscr#12-CoA(4-).,448.0,-5.4,"InChI=1S/C33H56N7O21P3S/c1-18-19(41)13-20(42)32(58-18)55-11-6-4-5-7-23(44)65-12-10-35-22(43)8-9-36-30(47)27(46)33(2,3)15-57-64(53,54)61-63(51,52)56-14-21-26(60-62(48,49)50)25(45)31(59-21)40-17-39-24-28(34)37-16-38-29(24)40/h16-21,25-27,31-32,41-42,45-46H,4-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t18-,19+,20+,21+,25+,26+,27-,31+,32+/m0/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanethioate",[C][C@H1][C@@H1][Branch2][Branch2][=C][C][C@H1][Branch2][Branch2][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O]
68057,CC1=CC2=C(C=C1)C(CCC2)(C)C,"The molecule is a member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has a role as a metabolite. It is a member of tetralins and an ortho-fused bicyclic hydrocarbon. It derives from a hydride of a tetralin.",0.0,4.5,"InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3","4,4,7-trimethyl-2,3-dihydro-1H-naphthalene",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Branch2][Branch1][C][C][C]
134160296,CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H](C(O6)O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)CO)O)O)O)CO)O)O,"The molecule is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.",528.0,-10.8,"InChI=1S/C42H70O33S/c1-76-9-17-21(50)28(57)40(71-17)72-31-13(5-46)68-36(29(58)24(31)53)61-7-15-20(49)27(56)39(69-15)74-33-22(51)11(3-44)66-41(33)63-8-16-32(30(59)37(70-16)62-6-14-19(48)25(54)35(60)64-14)73-42-34(23(52)12(4-45)67-42)75-38-26(55)18(47)10(2-43)65-38/h10-60H,2-9H2,1H3/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33+,34+,35?,36+,37+,38+,39+,40-,41+,42-/m1/s1","(3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2R,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol",[C][S][C][C@@H1][C@@H1][Branch2][#Branch2][O][C@H1][Branch2][#Branch2][=Branch1][C@H1][Branch1][Ring2][O][Ring1][Branch1][O][C@@H1][C@H1][Branch2][=Branch2][Branch2][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][C@@H1][C@H1][Branch2][Branch2][Ring2][C@@H1][Branch2][#Branch1][#C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][O][C@H1][C@@H1][Branch2][#Branch1][C][C@H1][Branch2][=Branch1][N][O][C@@H1][Ring1][Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][O][C][C@@H1][C@H1][Branch1][N][C@@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][Branch1][O][O][O][O][O][C@@H1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][C@H1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][C][O][O][O][O][C][O][O][O]
6433272,C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,The molecule is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. It is a member of nystatins and a carboxylic acid.,320.0,-0.2,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1","(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",[C][C@H1][/C][=C][/C][=C][/C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][Branch2][=Branch1][=N][C][C][C][Branch2][=Branch1][C][C][Branch2][Branch1][=N][C][C@][Branch1][Ring2][O][Ring1][=Branch1][Branch2][Branch1][C][C][C][Branch2][Ring2][N][C][Branch2][Ring2][#Branch1][C][C][C][Branch2][Ring1][S][C][C][Branch2][Ring1][#Branch2][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C@@H1][Ring2][Ring2][Branch2][O][C][C][O][O][O][O][O][O][O][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch1][S][C@H1][Branch1][N][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][N][O]
57330977,C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O,"The molecule is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative.",244.0,-0.3,"InChI=1S/C21H18O14/c22-6-3-9-11(10(4-6)34-21-17(30)14(27)16(29)19(35-21)20(31)32)13(26)15(28)18(33-9)5-1-7(23)12(25)8(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1","(2S,3S,4S,5R,6S)-6-[3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][O][C][=C][Branch2][Ring2][S][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][Branch2][Ring1][#C][C][=C][Ring1][#Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][O]
5315318,CC1=C(C2=C(C3=C1OC4=C([C@@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O,"The molecule is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,R-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, an extended flavonoid, an organic heterotetracyclic compound and a member of phenols.",82.1,5.5,"InChI=1S/C30H32O6/c1-14(2)20-22-25(36-26-16(4)29(34-7)30(5,6)28(33)23(20)26)15(3)24(32)21-18(31)13-19(35-27(21)22)17-11-9-8-10-12-17/h8-12,14,19-20,32H,13H2,1-7H3/t19-,20+/m0/s1","(2S,12R)-5-hydroxy-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-12-propan-2-yl-3,12-dihydro-2H-pyrano[2,3-a]xanthene-4,11-dione",[C][C][=C][Branch2][Branch1][=N][C][=C][Branch2][Ring2][=Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][=Branch2][C@@H1][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][O][C][O][C][Branch1][C][C][C][O][C@@H1][Branch1][#Branch1][C][C][Ring2][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
25031915,CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC,"The molecule is a naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine. It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It is a member of quinolines, an aromatic ether, a member of cyclopropanes, a primary amino compound and a naphthalenecarboxamide. It is a conjugate base of an E-3810(1+).",95.7,3.6,"InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)",6-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-N-methylnaphthalene-1-carboxamide,[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][#Branch2][=C][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][N][O][C]
443144,CC(=O)C[C@@H]1CCCN1C,The molecule is a 1-(1-methylpyrrolidin-2-yl)acetone that has S configuration. It is a pyrrolidine alkaloid and a 1-(1-methylpyrrolidin-2-yl)acetone. It is an enantiomer of a hygrine.,20.3,0.5,"InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1",1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one,[C][C][=Branch1][C][=O][C][C@@H1][C][C][C][N][Ring1][Branch1][C]
108086,C1[C@@H]([C@@H]([C@H](N1)C(=O)O)CC(=O)O)C2=CC=C(NC2=O)C(=O)O,"The molecule is a pyrrolidinecarboxylic acid that is siolated from the poisonous mushroom Clitocybe amoenolens. It has a role as a NMDA receptor agonist, a fungal metabolite and a neurotoxin. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid and a pyridone. It derives from a L-proline.",153.0,-3.5,"InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1","5-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxylic acid",[C][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][N][C@H1][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][O]
14212362,C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,The molecule is a purine ribonucleoside 5'-monophosphate that is the 2-oxo derivative of AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2-oxo-AMP(2-). It is a tautomer of a 2-hydroxy-AMP.,200.0,-4.6,"InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1","[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",[C][=N][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][N]
73271,C1=C(NC(=O)NC1=O)CC(=O)O,The molecule is a monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position. It derives from a uracil and an acetic acid.,95.5,-1.7,"InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)","2-(2,4-dioxo-1H-pyrimidin-6-yl)acetic acid",[C][=C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C][=Branch1][C][=O][O]
5280695,COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O,"The molecule is a monomethoxyflavone that is the 8-O-methyl derivative of gossypetin. It is a pentahydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a gossypetin. It is a conjugate acid of a 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate.",137.0,2.1,"InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3","2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one",[C][O][C][=C][Branch2][Ring2][Branch1][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O]
119035,CC1=CC(=O)C(=C(C1=O)O)OC,"The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a methoxy, hydroxy and methyl group at positions 2,3 and 5, respectively. It is a mycotoxin isolated from Aspergillus fumigatus. It has a role as an Aspergillus metabolite and a mycotoxin. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.",63.6,0.5,"InChI=1S/C8H8O4/c1-4-3-5(9)8(12-2)7(11)6(4)10/h3,11H,1-2H3","3-hydroxy-2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione",[C][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][O][C]
121596220,CC(C(=O)[O-])C(=O)OC(CC(=O)[O-])C[N+](C)(C)C,The molecule is a dicarboxylic acid monoanion that is the conjugate base of O-methylmalonylcarnitine; major species at pH 7.3. It is a conjugate base of an O-methylmalonylcarnitine.,107.0,1.3,"InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/p-1",3-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-2-methyl-3-oxopropanoate,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
30951,C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl,"The molecule is an aromatic ether in which the ether oxygen links an allyl group to the 4-position of (3-chlorophenyl)acetic acid.A non-steroidal anti-inflammatory drug, it was withdrawn from the UK market in 1979 due to concerns with its association with vasculitis and rash. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a drug allergen. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes.",46.5,2.5,"InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)",2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid,[C][=C][C][O][C][=C][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][Cl]
91972219,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O,"The molecule is an amino disaccharide that consists of N-acetyl-D-glucosamine having an N-acetyl-6-O-sulfo-beta-D-galactosaminyl residue attached at O-4. It is an amino disaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.",259.0,-5.7,"InChI=1S/C16H28N2O14S/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H,26,27,28)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16+/m1/s1","[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][C][C@H1][Branch2][Ring2][=N][C@H1][Branch2][Ring1][#C][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O]
514186,C1=CC(=CC=C1C[C@@H](C(=O)O)N)OS(=O)(=O)O,"The molecule is an O-sulfoamino acid that is L-tyrosine in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite. It is an aryl sulfate, a L-tyrosine derivative and an O-sulfoamino acid. It is a conjugate acid of an O(4')-sulfo-L-tyrosinate(1-).",135.0,-2.1,"InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1",(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid,[C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
11001318,C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl,"The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a dichlorobenzene. It is a conjugate acid of a tafamidis(1-).",63.3,4.2,"InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)","2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid",[C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][=Branch1][Ring2][=N][Ring1][#Branch2][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl]
97783,CCCCCCCCCCC(C(=O)O)O,"The molecule is a monohydroxy fatty acid with a lauric acid core substituted at position 2 by a hydroxy group, which confers chirality; a component of cellular lipids in Pseudomonas strains. It is a 2-hydroxy monocarboxylic acid and a 2-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoate.",57.5,4.2,"InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)",2-hydroxydodecanoic acid,[C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
5284552,C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C,"The molecule is the (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. It is a quaternary ammonium ion, a diester and a succinate ester.",163.0,7.4,"InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40+,57-,58+","1-O-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate",[C][N@+1][Branch2][Branch1][C][C][C][C][=C][C][=Branch2][Ring2][Branch2][=C][Branch2][Ring2][C][C][=Branch2][Ring1][N][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][O][C][O][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C][N@+1][Branch2][Branch1][C][C][C][C][=C][C][=Branch2][Ring2][Branch2][=C][Branch2][Ring2][C][C][=Branch2][Ring1][N][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][O][C][O][C][C]
25244168,C(=C\\C(=O)[O-])\\C(=C(/C(=O)[O-])\\Cl)\\Cl,"The molecule is a 2,3-dichloromuconate(2-) obtained by deprotonation of the carboxy groups of (2Z,4Z)-2,3-dichloromuconic acid. Major species at pH 7.3 It is a conjugate base of a (2Z,4Z)-2,3-dichloromuconic acid.",80.3,2.8,"InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b2-1-,5-3-","(2Z,4Z)-2,3-dichlorohexa-2,4-dienedioate",
46931152,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC)O)O,The molecule is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as oleoyl. It has a role as an antigen. It is a conjugate acid of a tetraoleoyl cardiolipin(2-).,237.0,26.7,"InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1","[(2R)-3-[[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate",
108976,C(CN)[C@H](C[C@@H](C(=O)O)N)O,The molecule is a 4-hydrox-L-lysine that is L-lysine substituted at position 4 by a hydroxy group (the 4R-threo-stereoisomer). It is a conjugate base of a (4R)-4-hydroxy-L-lysine(1+).,110.0,-4.2,"InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1","(2S,4R)-2,6-diamino-4-hydroxyhexanoic acid",[C][Branch1][Ring1][C][N][C@H1][Branch1][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O]
54699185,CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)OC)C(=C(C(=O)O2)C4=CC=C(C=C4)OC)O)C,"The molecule is a hydroxycoumarin that is 2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one substituted by a hydroxy group at position 4, a methoxy group at position 5, 4-methoxyphenyl group at position 3 and two methyl groups at position 8 respectively. It has a role as a plant metabolite and an antiprotozoal drug. It is a hydroxycoumarin and a monomethoxybenzene.",74.2,5.7,"InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3","6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one",[C][C][=Branch2][Branch1][#Branch2][=C][C][C][=C][C][=Branch2][Ring1][=Branch1][=C][Branch1][P][C][=C][Ring1][=Branch1][O][C][Branch1][Branch1][C][=C][Ring1][=Branch1][Branch1][C][C][C][O][C][C][=Branch2][Ring1][Branch2][=C][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C]
6245,C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,"The molecule is an N-glycosylpyrrolopyrimidine that is adenosine in which the in the 5-membered ring that is not attached to the ribose moiety is replaced by a carbon. Tubercidin is produced in the culture broth of Streptomyces tubericidus. It has a role as an antineoplastic agent, a bacterial metabolite and an antimetabolite. It is a N-glycosylpyrrolopyrimidine, a ribonucleoside and an antibiotic antifungal agent.",127.0,-1.3,"InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1","(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol",[C][=C][N][Branch1][=C][C][=N][C][=N][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][=Branch2][N][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O]
31101,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O,"The molecule is an indole alkaloid. It has a role as an antiparkinson drug, a hormone antagonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergotaman.",118.0,3.8,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1","(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide",[C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@][Branch2][Branch1][N][N][Ring1][#Branch2][C][=Branch1][C][=O][C@][Branch1][Ring2][O][Ring1][=Branch1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][N][C@@H1][C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][Br][C][O]
91828250,CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O)CO)CO)O)O,"The molecule is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an Nacetyl-beta-D-glucosaminyl residue, together with two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is an amino oligosaccharide and a glucosamine oligosaccharide.",1160.0,-24.6,"InChI=1S/C92H151N7O67/c1-22(111)93-43-29(118)8-91(89(140)141,163-72(43)50(122)31(120)10-100)165-74-55(127)36(15-105)147-84(64(74)136)156-68-40(19-109)152-82(48(60(68)132)98-27(6)116)161-77-62(134)53(125)34(13-103)149-87(77)144-21-42-71(159-80-46(96-25(4)114)57(129)52(124)33(12-102)146-80)76(66(138)86(154-42)158-70-39(18-108)151-81(47(59(70)131)97-26(5)115)155-67-38(17-107)145-79(139)45(58(67)130)95-24(3)113)160-88-78(63(135)54(126)35(14-104)150-88)162-83-49(99-28(7)117)61(133)69(41(20-110)153-83)157-85-65(137)75(56(128)37(16-106)148-85)166-92(90(142)143)9-30(119)44(94-23(2)112)73(164-92)51(123)32(121)11-101/h29-88,100-110,118-139H,8-21H2,1-7H3,(H,93,111)(H,94,112)(H,95,113)(H,96,114)(H,97,115)(H,98,116)(H,99,117)(H,140,141)(H,142,143)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62-,63-,64+,65+,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,86-,87-,88+,91-,92-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4R,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch3][Ring1][Branch1][Ring2][C][C@@][Branch1][#C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][C@H1][Branch3][Ring1][Ring1][Ring1][C@H1][Branch3][Ring1][C][N][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][P][N][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@H1][Branch2][S][Ring2][C@@H1][Branch2][#C][#C][C@H1][Branch2][#C][=Branch2][O][C@@H1][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][=N][Ring1][C@@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][N][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][=Branch1][S][C@H1][Branch2][=Branch1][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][C][O][O][O][C][O][C][O][O][O]
1119,O=S=O,"The molecule is a sulfur oxide. It has a role as a food bleaching agent, a refrigerant and an Escherichia coli metabolite.",35.1,0.1,InChI=1S/O2S/c1-3-2,sulfur dioxide,[O][=S][=O]
53239760,C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CSC=N3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CN)O,"The molecule is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.",836.0,-19.2,"InChI=1S/C66H106N20O29S/c1-30(77-60(107)37(11-15-44(71)90)78-45(91)22-69)56(103)72-23-48(94)81-40(20-32-28-116-29-76-32)63(110)83-35(9-8-33(21-68)114-66-55(102)54(101)53(100)42(27-87)115-66)58(105)74-25-46(92)79-38(12-16-50(96)97)61(108)82-36(10-14-43(70)89)59(106)75-26-49(95)86-19-5-7-41(86)64(111)84-34(6-3-4-18-67)57(104)73-24-47(93)80-39(13-17-51(98)99)62(109)85-52(31(2)88)65(112)113/h28-31,33-42,52-55,66,87-88,100-102H,3-27,67-69H2,1-2H3,(H2,70,89)(H2,71,90)(H,72,103)(H,73,104)(H,74,105)(H,75,106)(H,77,107)(H,78,91)(H,79,92)(H,80,93)(H,81,94)(H,82,108)(H,83,110)(H,84,111)(H,85,109)(H,96,97)(H,98,99)(H,112,113)/t30-,31+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,52-,53-,54-,55+,66+/m0/s1","(4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid",[C][C@H1][Branch2][=N][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=C][C][C][C@H1][Branch1][Ring1][C][N][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][O]
86289183,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)[O-],"The molecule is a triacontatetraenoate that is the conjugate base of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid.",40.1,12.4,"InChI=1S/C30H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-29H2,1H3,(H,31,32)/p-1/b7-6-,10-9-,13-12-,16-15-","(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate",
10922936,CC(=O)OC1=C(C=C(C=C1OC)/C=C/C=O)OC,"The molecule is an acetate ester obtained by the formal condensation of hydroxy group of sinapoyl aldehyde with acetic acid. It is a dimethoxybenzene, a member of cinnamaldehydes and a member of phenyl acetates. It derives from an (E)-sinapaldehyde.",61.8,1.5,"InChI=1S/C13H14O5/c1-9(15)18-13-11(16-2)7-10(5-4-6-14)8-12(13)17-3/h4-8H,1-3H3/b5-4+","[2,6-dimethoxy-4-[(E)-3-oxoprop-1-enyl]phenyl] acetate",[C][C][=Branch1][C][=O][O][C][=C][Branch1][#C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][/C][=C][/C][=O][O][C]
71668339,CCCCC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\CCCC(=O)[O-],"The molecule is an unsaturated fatty acid anion that is the conjugate base of 8-KETE, obtained by deprotonation of the carboxy group. It is an oxo fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of an 8-oxo-ETE.",57.2,5.8,"InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+","(5Z,9E,11Z,14Z)-8-oxoicosa-5,9,11,14-tetraenoate",
21953369,CC(C)CCCCCCCCCCCC(=O)[O-],"The molecule is a methyl-branched fatty acid anion that is the conjugate base of isopentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion, a saturated fatty acid anion and a fatty acid anion 15:0. It is a conjugate base of an isopentadecanoic acid.",40.1,6.9,"InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1",13-methyltetradecanoate,[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
91855080,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O,The molecule is a glycosylglucose consisting of a beta-D-xylopyranose residue and a D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-xylose and a D-glucopyranose.,169.0,-4.1,"InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7-,8-,9+,10?,11+/m1/s1","(3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,5-triol",[C][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][O][O][O]
85904018,CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO,The molecule is a very long-chain primary fatty alcohol that is heptacosan-1-ol substituted by a methyl group at position 26. It derives from a hydride of a heptacosane.,20.2,13.5,"InChI=1S/C28H58O/c1-28(2)26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29/h28-29H,3-27H2,1-2H3",26-methylheptacosan-1-ol,[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
57320776,C[C@H](CCCC(C)C)[C@H]1CCC2=C3CCC4[C@@]([C@H]3CC[C@]12C)(CC[C@@H](C4(C)C)O)C,"The molecule is a 3beta-hydroxy-4,4-dimethylsteroid that is that is cholestan-3beta-ol in which the hydrogens at position 4 have been replaced by methyl groups and a double bond has been introduced between positions 8 and 14.",20.2,8.8,"InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22,24-26,30H,8-18H2,1-7H3/t20-,22-,24+,25?,26+,28-,29-/m1/s1","(3S,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol",[C][C@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C@H1][C][C][C][=C][C][C][C][C@@][Branch1][N][C@H1][Ring1][=Branch1][C][C][C@][Ring1][=N][Ring1][#Branch2][C][Branch1][=C][C][C][C@@H1][Branch1][Branch2][C][Ring1][O][Branch1][C][C][C][O][C]
16078938,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)OP(=O)(O1)O,"The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and a secondary amino compound. It derives from a 3',5'-cyclic AMP.",193.0,-4.0,"InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,19,22)(H,25,26)(H2,18,20,21)/t9-,11-,12-,15-/m1/s1","(4aR,6R,7R,7aS)-6-[6-amino-8-(6-aminohexylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol",[C][C@@H1][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=N][C][=Branch1][S][=C][Ring1][=Branch1][N][=C][Ring1][=Branch2][N][C][C][C][C][C][C][N][N][O][O][P][=Branch1][C][=O][Branch1][Branch1][O][Ring2][Ring1][=N][O]
3374,CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,"The molecule is a member of the class of pyridoquinolines that is 1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline carrying additional carboxy, methyl and fluoro substituents at positions 2, 5 and 9 respectively. It is a pyridoquinoline, a 3-oxo monocarboxylic acid, an organofluorine compound and a quinolone antibiotic.",57.6,2.9,"InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)","7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid",[C][C][C][C][C][=C][N][Ring1][=Branch1][C][=C][Branch1][S][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][=Branch1][Ring2][=C][Ring1][O][F][C][=Branch1][C][=O][O]
124202362,COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O,"The molecule is a glycosyloxyisoflavone that is the glucuronide-conjugated form of the phytoestrogen glycitein. It is a 7-hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone, a beta-D-glucosiduronic acid and a monosaccharide derivative. It derives from a glycitein.",172.0,0.9,"InChI=1S/C22H20O11/c1-30-15-6-11-14(7-13(15)23)31-8-12(16(11)24)9-2-4-10(5-3-9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1","(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)phenoxy]oxane-2-carboxylic acid",[C][O][C][=C][Branch2][Branch1][Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][O][Ring1][Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O]
129626641,CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])[NH3+])O,"The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.",183.0,2.5,"InChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t22-,23-,24+/m0/s1","(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoate",
57971952,CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O,"The molecule is an echinocandin initially isolated as a very minor bioactive fermentation product of Glarea lozoyensis (originally known as Zalerion arboricola). Subsequent random mutagenesis work and optimisation of the fermentation medium permitted the industrial production of pneumocandin B0, which is used as the starting point for the synthesis of the antifungal drug caspofungin. It has a role as an antifungal agent and a fungal metabolite. It is an echinocandin and a homodetic cyclic peptide.",411.0,0.5,"InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31?,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1","(10R,12S)-N-[(3S,6S,9S,11R,15S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide",[C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Branch2][=Branch1][C@H1][Branch2][#Branch1][P][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch2][#Branch1][=Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch2][Ring1][#Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][Ring1][S][=O][C@@H1][Branch1][C][C][O][O][C@@H1][Branch1][S][C@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][O][O][O][O]
439258,C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N,"The molecule is a modified amino acid generated by enzymic means from L-homocysteine and L-serine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a L-cystathionine dizwitterion.",152.0,-6.0,"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid,[C][Branch1][=N][C][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
91856628,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O,The molecule is an alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->4)]-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-maltose.,269.0,-6.3,"InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)30-16(29)13(28)15(14)34-18-12(27)10(25)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1","(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][=Branch1][Ring1][C@@H1][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Branch1][Branch2][C@H1][Branch2][Branch1][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][Branch1][O][C@@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C][O][O][O][O][O]
53380618,[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O,"The molecule is a myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3. It derives from a myo-inositol.",447.0,-11.4,"InChI=1S/C6H19O27P7/c7-1-2(30-39(23,24)32-37(17,18)19)4(27-34(8,9)10)6(29-36(14,15)16)5(28-35(11,12)13)3(1)31-40(25,26)33-38(20,21)22/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4+,5-,6?","[(1S,3R,4S,6R)-2-hydroxy-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4,5,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate",[C@H1][Branch2][Branch1][S][C@H1][Branch2][Branch1][Ring1][C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][Branch1][C][Ring1][=Branch1][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
23724670,C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC=C(C=C3)O,"The molecule is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 6, 7 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.",87.0,1.8,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2","6,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one",[C][C][Branch2][Ring1][Ring2][O][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]
243,C1=CC=C(C=C1)C(=O)O,"The molecule is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate.",37.3,1.9,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",benzoic acid,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
104881,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C,"The molecule is a C21-steroid that is pregnane substituted by an oxo group at position 20 and a hydroxy group at position 3. It is a 20-oxo steroid, a 3-hydroxy steroid and a C21-steroid. It derives from a hydride of a pregnane.",37.3,4.9,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15?,16-,17+,18-,19-,20-,21+/m0/s1","1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone",[C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
75551,CSCC(=O)O,"The molecule is a sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent. It has a role as a xenobiotic metabolite. It is a sulfur-containing carboxylic acid, a monocarboxylic acid and a methyl sulfide. It derives from a thioglycolic acid. It is a conjugate acid of a (methylthio)acetate.",62.6,0.5,"InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",2-methylsulfanylacetic acid,[C][S][C][C][=Branch1][C][=O][O]
51041863,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,"The molecule is a sialohexaosylceramide consisting of a branched heptasaccharide made up from one sialyl residue, two galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.",717.0,0.3,"InChI=1S/C89H157N5O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(109)94-50(51(106)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-122-85-72(117)71(116)75(57(42-99)126-85)129-86-73(118)80(76(58(43-100)127-86)130-82-62(91-47(4)103)69(114)66(111)54(39-96)123-82)133-84-64(93-49(6)105)78(68(113)56(41-98)125-84)132-87-74(119)81(77(59(44-101)128-87)131-83-63(92-48(5)104)70(115)67(112)55(40-97)124-83)135-89(88(120)121)37-52(107)61(90-46(3)102)79(134-89)65(110)53(108)38-95/h33,35,50-59,61-87,95-101,106-108,110-119H,7-32,34,36-45H2,1-6H3,(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,109)(H,120,121)/b35-33+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78+,79+,80+,81+,82-,83-,84-,85+,86-,87-,89-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][=N][#C][C][O][C@H1][C@@H1][Branch2][=N][#Branch1][C@H1][Branch2][=N][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][O][S][C@H1][Branch2][Ring2][#Branch1][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch2][Branch2][#Branch2][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][#Branch1][Ring2][C@H1][Branch2][Ring2][#Branch1][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][N][C][=Branch1][C][=O][C][O][O][O][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]
176983,CC1=CC=C(CC1)C(=C)C,"The molecule is a monoterpene that is cyclohexa-1,3-diene substituted at positions 1 and 4 by methyl and prop-1-en-2-yl groups respectively. It has a role as a plant metabolite, a human xenobiotic metabolite and a volatile oil component. It is a monoterpene and a cyclohexadiene. It derives from a p-menthane.",0.0,3.0,"InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3","1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene",[C][C][=C][C][=C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=C][C]
11460189,CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C(=O)C,"The molecule is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively. It has a role as an angiogenesis inhibitor. It derives from a fumagalone.",43.4,3.2,"InChI=1S/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3/b12-8+/t14-,16-,17-/m1/s1","(2S,3S,4S)-4-acetyl-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one",
102026334,COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)OC)O,"The molecule is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a tetrasaccharide derivative, an enol, an enone and a glycoside. It derives from a curcumin.",410.0,-5.0,"InChI=1S/C45H60O26/c1-62-24-11-18(5-9-22(24)49)3-7-20(47)13-21(48)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-66-44-40(60)36(56)32(52)28(70-44)16-65-43-39(59)35(55)31(51)27(69-43)15-64-42-38(58)34(54)30(50)26(14-46)68-42/h3-12,26-46,49-61H,13-17H2,1-2H3/b7-3+,8-4+/t26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-/m1/s1","(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,6-diene-3,5-dione",[C][O][C][=C][Branch2][#Branch2][Ring1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=Branch2][Branch2][=Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][#Branch1][Branch2][C@H1][Branch2][#Branch1][Ring1][C@@H1][Branch2][=Branch1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch2][Branch1][S][C@H1][Branch2][Branch1][O][C@@H1][Branch2][Branch1][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O][O][O][O][O][O][C][O]
44123467,CC(=O)NCCCCC[NH3+],The molecule is an ammonium ion resulting from the protonation of the primary amino group of N-acetylcadaverine. The major microspecies at pH 7.3. It derives from a cadaverine(2+). It is a conjugate acid of a N-acetylcadaverine.,56.7,-0.3,"InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)/p+1",5-acetamidopentylazanium,[C][C][=Branch1][C][=O][N][C][C][C][C][C][NH3+1]
137333888,CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCOCC3,"The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of tetrahydro-2H-pyran-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDK18 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide and a member of oxanes.",131.0,3.3,"InChI=1S/C17H23N3O3S2/c1-17(2,3)12-8-18-13(23-12)10-24-14-9-19-16(25-14)20-15(21)11-4-6-22-7-5-11/h8-9,11H,4-7,10H2,1-3H3,(H,19,20,21)","N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]oxane-4-carboxamide",[C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch1][Ring2][O][Ring1][Branch1][C][S][C][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1]
71362816,C1(=O)C2(C(=O)NC(=O)N2)N=C(N1)N,"The molecule is an azaspiro compound that is 1,3,6,8-tetraazaspiro[4.4]non-6-ene which is substituted by oxo groups at positions 2, 4, and 9. Both enantiomers are highly mutagenic products resulting from the oxidation of guanine and 8-oxo-7,8-dihydroguanine in DNA by reactive oxygen species. It has a role as a mutagen. It derives from a hydantoin.",126.0,-2.5,"InChI=1S/C5H5N5O3/c6-3-7-1(11)5(9-3)2(12)8-4(13)10-5/h(H3,6,7,9,11)(H2,8,10,12,13)","2-amino-1,3,6,8-tetrazaspiro[4.4]non-1-ene-4,7,9-trione",[C][=Branch1][C][=O][C][Branch1][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][#Branch1][N][=C][Branch1][Ring2][N][Ring1][N][N]
70698038,COC1=C(C=CC(=C1)[C@@H]([C@H](CO)OC2=C(C=C(C=C2)C(=O)O)OC)O)O,"The molecule is an aromatic ether in which the oxygen atom is connected to a guaiacylglyceryl and a vanillyl group. It has been isolated from the stems of Sinocalamus affinis. It is a triol, an aromatic ether, a member of benzoic acids and a member of guaiacols. It derives from a (+)-(7S,8S)-guaiacylglycerol and a vanillic acid.",126.0,1.2,"InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)/t16-,17-/m0/s1","4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoic acid",[C][O][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][Ring1][C][O][O][C][=C][Branch1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][O][O]
33255,CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O,"The molecule is a first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a member of thiadiazoles, a member of tetrazoles and a beta-lactam antibiotic allergen. It is a conjugate acid of a cefazolin(1-).",235.0,-0.4,"InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1","(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",[C][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][S][C][C][=C][Branch2][Ring1][#C][N][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][S][C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
72551571,CCCCCC/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxooctadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11Z)-3-oxooctadecenoyl-CoA.,417.0,0.3,"InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b10-9-/t28-,32-,33-,34+,38-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(Z)-3-oxooctadec-11-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
3692773,CC(=O)C[NH3+],"The molecule is an ammonium ion that is the conjugate acid of aminoacetone, arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an aminoacetone.",44.7,-1.0,"InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1",2-oxopropylazanium,[C][C][=Branch1][C][=O][C][NH3+1]
36690813,C[NH+](C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2,"The molecule is an ammonium ion derivative that is the conjugate acid of cinanserin, obtained by the protonation of the tertiary amino group. It is the major microspecies at pH 7.3. It is a conjugate acid of a cinanserin.",58.8,4.1,"InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/p+1/b14-13+",dimethyl-[3-[2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropyl]azanium,[C][NH1+1][Branch1][C][C][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
34006,CCOC(C)C(=O)C(O)O,The molecule is a butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position. It has a role as an antiinfective agent. It is a butanone and an aldehyde hydrate.,66.8,-0.6,"InChI=1S/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3","3-ethoxy-1,1-dihydroxybutan-2-one",[C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][O]
86289694,C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC/C=C/C(=O)O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,13R)-13-hydroxytetradec-2-enoic acid. It is a conjugate acid of an ascr#23(1-).",96.2,4.1,"InChI=1S/C20H36O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h11,13,15-18,20-22H,3-10,12,14H2,1-2H3,(H,23,24)/b13-11+/t15-,16+,17-,18-,20-/m1/s1","(E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid",[C][C@H1][C@@H1][Branch2][Ring2][C][C][C@H1][Branch2][Ring1][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][O]
2724,C1=CC(=CC=C1OCC(COC(=O)N)O)Cl,"The molecule is the carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant. It is a carbamate ester, a member of monochlorobenzenes and a secondary alcohol. It derives from a chlorphenesin and a carbamic acid.",81.8,1.2,"InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)",[3-(4-chlorophenoxy)-2-hydroxypropyl] carbamate,[C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][N][O][Cl]
117705,C1=CC2=C(C=CC(=C2)Br)C=C1O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O,The molecule is an alpha-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an alpha-D-galactoside and an organobromine compound. It derives from a 6-bromo-2-naphthol.,99.4,1.5,"InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16+/m1/s1","(2R,3R,4S,5R,6R)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][=C][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Br][C][=C][Ring1][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
91859262,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O,The molecule is an amino tetrasaccharide consisting that is alpha-L-fucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose in which the 2-acetaminoglucopyranose moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc.,316.0,-6.9,"InChI=1S/C26H45NO19/c1-6-12(31)15(34)17(36)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-19(38)22(14(33)9(4-28)43-26)46-25-18(37)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19+,20+,21+,22-,23?,24-,25-,26-/m0/s1","N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][#Branch1][=Branch1][C@H1][Branch2][=Branch1][P][C@@H1][Branch2][=Branch1][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Branch1][#C][C@H1][Branch2][Branch1][=Branch2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][Ring2][=Branch2][O][C][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][O][O][O]
443277,CC1=CC=C(S1)C2=NN=C(O2)C3=CC=CC=C3Cl,"The molecule is a 1,3,4-oxadiazole substituted by a 2-chlorophenyl group at position 2 and a 5-methyl-2-thienyl group at position 5. It is a member of thiophenes, a member of 1,3,4-oxadiazoles and a member of monochlorobenzenes.",67.2,3.8,"InChI=1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3","2-(2-chlorophenyl)-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole",[C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=N][N][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
5460887,C(CC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,The molecule is a Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue. It derives from a glutathione.,204.0,-4.8,"InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1",(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxyethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid,[C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][S][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
121596228,C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-],"The molecule is a 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17beta-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol disulfate.",150.0,3.2,"InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/p-2/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1","[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] sulfate",[C][C@][C][C][C@@H1][Branch2][Ring2][Ring1][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C][C@][Branch2][Ring1][C][C@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
23976,[Cr],The molecule is a chromium group element atom that has atomic number 24. It has a role as a micronutrient. It is a chromium group element atom and a metal allergen.,0.0,,InChI=1S/Cr,chromium,[Cr]
5280436,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)C(F)(F)F,"The molecule is a fatty acid derivative that is arachidonic acid in which the OH part of the carboxy group has been replaced by a trifluoromethyl group It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor. It is an organofluorine compound, a ketone, an olefinic compound and a fatty acid derivative. It derives from an arachidonic acid.",17.1,7.6,"InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-","(6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one",
450268,C1=CC(=CC(=C1)O)C(=O)NCC(=O)O,The molecule is an N-acylglycine that is hippuric acid (N-benzoylglycine) substituted at position 3 on the phenyl ring by a hydroxy group. It has a role as a metabolite. It is a N-acylglycine and a member of phenols. It derives from a N-benzoylglycine. It is a conjugate acid of a m-hydroxyhippurate.,86.6,0.0,"InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)",2-[(3-hydroxybenzoyl)amino]acetic acid,[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]
6451149,CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C,"The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is a monocarboxylic acid amide, an organofluorine compound, an aminopyridine, a member of toluenes, a N-alkylpiperazine and a N-arylpiperazine.",39.7,6.8,"InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3","2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring2][P][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C]
135563653,CC1=C2C(=CC(=C1Cl)OC)OC(=O)C3=C2C=C(C=C3O)O,"The molecule is an organic heterotricyclic compound that is 6H-benzo[c]chromen-6-one substituted by a methyl group at position 1, chloro group at position 2, methoxy group at position 3, and by hydroxy groups at positions 7 and 9. It is a metabolite isolated from Hyalodendriella species. It has a role as a fungal metabolite. It is a benzochromenone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound and an organochlorine compound. It derives from a 6H-dibenzo[b,d]pyran-6-one.",76.0,3.8,"InChI=1S/C15H11ClO5/c1-6-12-8-3-7(17)4-9(18)13(8)15(19)21-10(12)5-11(20-2)14(6)16/h3-5,17-18H,1-2H3","2-chloro-7,9-dihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one",[C][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][C][O][C][=Branch1][C][=O][C][=C][Ring1][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O]
92136163,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,The molecule is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal(1->3)beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite.,686.0,1.5,"InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(103)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-67(109)66(108)70(56(42-93)119-78)121-80-69(111)76(127-84(82(114)115)37-51(100)60(86-46(4)96)74(125-84)63(105)53(102)39-90)71(57(43-94)120-80)122-77-61(87-47(5)97)72(64(106)54(40-91)117-77)123-79-68(110)75(65(107)55(41-92)118-79)126-83(81(112)113)36-50(99)59(85-45(3)95)73(124-83)62(104)52(101)38-89/h32,34,48-57,59-80,89-94,98-102,104-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,103)(H,112,113)(H,114,115)/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77-,78+,79-,80-,83-,84-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][=N][C][C][O][C@H1][C@@H1][Branch2][N][#Branch2][C@H1][Branch2][N][Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][O][Ring1][C@H1][Branch2][Branch2][=Branch1][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch1][#C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][N][C][=Branch1][C][=O][C][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][O][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]
46931086,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)[O-],The molecule is a nucleotide-sugar oxoanion arising from deprotonation of diphosphate and carboxy groups of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine.,335.0,-5.1,"InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1","2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyprop-2-enoate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Ring2][O][C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][C][O][O][O][C][=Branch1][C][=C][C][=Branch1][C][=O][O-1]
25245067,CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O[C@@H]6[C@@H]([C@H]([C@H](CO6)N)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,"The molecule is a lipid A derivative comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying two additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying groups. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (beta-L-Ara4N)2-(KDO)2-lipid A(2-).",768.0,14.5,"InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch2][=N][#C][C@@H1][Branch2][#Branch1][P][O][C@@H1][Branch2][Ring1][=C][C@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][N][O][O][C][O][C@@][Branch2][Branch1][Ring2][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C@@][Branch2][Ring1][=Branch1][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O][C][C@@H1][C@H1][Branch2][#Branch1][Ring1][C@@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Ring1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][N][O][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
54740347,CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\\4/[C@H]([C@@H](C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)[O-])/C(=C3[O-])C(=O)OC)C,The molecule is dianion of primary fluorescent chlorophyll catabolite. It is a conjugate base of a primary fluorescent chlorophyll catabolite.,180.0,3.7,"InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,36,38,43H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/p-2/b31-29-/t17-,21-,23?/m0/s1","3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxido-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate",
1549302,[C@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O,The molecule is an arabinaric acid. It is a conjugate acid of a D-arabinarate(1-). It is an enantiomer of a L-arabinaric acid.,135.0,-2.5,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1","(2S,4S)-2,3,4-trihydroxypentanedioic acid",[C@H1][Branch1][=C][C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
443250,C([C@@H](C(=O)O)O)S(=O)(=O)O,The molecule is the (R)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of a (R)-3-sulfolactate. It is an enantiomer of a (S)-3-sulfolactic acid.,120.0,-1.9,"InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",(2R)-2-hydroxy-3-sulfopropanoic acid,[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
14542801,CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,The molecule is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of tetracosanoic acid. It has a role as a plant metabolite. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a tetracosanoic acid.,66.8,10.7,"InChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h26,28-29H,2-25H2,1H3","2,3-dihydroxypropyl tetracosanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][O][O]
7251185,C/C/1=C\\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,"The molecule is a sesquiterpene lactone and active principle of Feverfew (Tanacetum parthenium). It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a peripheral nervous system drug, an inhibitor and a drug allergen.",38.8,2.3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1","(1S,2R,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one",
5460775,C1C[C@H]([NH2+]C1)C(=O)O,The molecule is an optically active form of prolinium having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a L-proline. It is an enantiomer of a D-prolinium.,53.9,-2.5,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1",(2S)-pyrrolidin-1-ium-2-carboxylic acid,[C][C][C@H1][Branch1][Branch1][NH2+1][C][Ring1][Branch1][C][=Branch1][C][=O][O]
95070,CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,The molecule is a fatty acid amide resulting from the formal condensation of the carboxy group of octadecanoic acid with the amino group of glycine. It has a role as a human metabolite. It is a N-acylglycine 18:0 and a fatty amide. It derives from an octadecanoic acid. It is a conjugate acid of a N-octadecanoylglycinate.,66.4,7.5,"InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)",2-(octadecanoylamino)acetic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]
10371340,CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O,"The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a 4-hydroxybenzoate ester.",213.0,2.3,"InChI=1S/C30H30O13/c1-12-23(35)22-19(34)10-20(17-9-16(32)7-8-18(17)33)41-28(22)13(2)27(12)43-30-26(38)25(37)24(36)21(42-30)11-40-29(39)14-3-5-15(31)6-4-14/h3-9,20-21,24-26,30-33,35-38H,10-11H2,1-2H3/t20-,21+,24+,25-,26+,30-/m0/s1","[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate",[C][C][=C][Branch2][=Branch1][=C][C][=C][Branch2][Ring2][P][C][=Branch2][Ring2][N][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring2][C][C@H1][Branch2][Ring1][=N][C@@H1][Branch2][Ring1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][C][O][C@@H1][Branch1][#Branch1][C][C][Ring2][Ring1][=C][=O][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O]
4124016,CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)[O-])N)S(=O)(=O)[O-],The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. It is a conjugate base of a lissamine fast red (acid form).,231.0,0.4,"InChI=1S/C18H16N4O8S2/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)/p-2",5-[(4-acetamido-2-sulfonatophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate,[C][C][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][O][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
50994224,C[C@@H](C/C=C/C(=C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C,"The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23,25-triene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone.",17.1,8.8,"InChI=1S/C30H46O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h9-10,12,21-23,25H,1,11,13-19H2,2-8H3/b10-9+/t21-,22-,23-,25-,28+,29-,30+/m0/s1","(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one",[C][C@@H1][Branch1][=Branch2][C][/C][=C][/C][=Branch1][C][=C][C][C@@H1][C][C][C@][Branch2][Ring2][Ring2][C@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C@H1][C][Ring1][=Branch1][=C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C]
11188,CCCC(=O)OCC(CO)O,"The molecule is a 1-monoglyceride resulting from the formal esterification of butyric acid with one of the primary hydroxy groups of glycerol. The R enantiomer is bioactive. It is a 1-monoglyceride, a fatty acid ester, a diol and a butyrate ester. It derives from a butyric acid.",66.8,-0.2,"InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3","2,3-dihydroxypropyl butanoate",[C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][O][O]
9782,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,"The molecule is a glucocorticoid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, an anti-asthmatic agent and an immunosuppressive agent. It derives from a hydride of a pregnane.",94.8,1.9,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1","(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",[C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch2][Ring1][P][C@][Ring1][O][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C][C@@][Ring1][#C][Branch1][=C][C@][Ring2][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][C][O][F][C]
6951135,CN[C@@H](CC1=CC=CC=C1)C(=O)O,The molecule is a phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function. It is a L-phenylalanine derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-phenylalanine zwitterion.,49.3,-1.5,"InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1",(2S)-2-(methylamino)-3-phenylpropanoic acid,[C][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
6282,C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+],The molecule is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has a role as a dye. It contains a bromosulfophthalein(2-). It derives from a 2-benzofuran-1(3H)-one.,198.0,,"InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2","disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate",[C][=C][C][=Branch2][=Branch1][Branch1][=C][Branch2][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Branch2][Ring1][N][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][Br][Br][Br][C][=Branch1][C][=O][O][Ring1][=C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O].[Na+1].[Na+1]
442439,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,"The molecule is a flavanone glycoside that is hesperitin having an 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as an antineoplastic agent and a plant metabolite. It is a neohesperidoside, a disaccharide derivative, a dihydroxyflavanone, a member of 3'-hydroxyflavanones, a monomethoxyflavanone, a flavanone glycoside and a member of 4'-methoxyflavanones. It derives from a hesperetin.",234.0,-0.5,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1","(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one",[C][C@H1][C@@H1][Branch2][=Branch1][=C][C@H1][Branch2][=Branch1][=Branch2][C@H1][Branch2][=Branch1][Ring2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][#Branch1][C@@H1][Branch2][Branch1][C][C@H1][Branch2][Ring2][N][O][C@H1][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][S][=C][C][=Branch1][C][=O][C][C@H1][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O][C][O][O][O][O][O][O]
25193530,C1CCC(=NNC2=NC(=CS2)C3=CC=C(C=C3)Cl)C1,"The molecule is a member of the class of 1,3-thiazole bearing 2-cyclopentylidenehydrazino and 4-chlorophenyl substituents at positions 2 and 4 respectively. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.",65.5,4.2,"InChI=1S/C14H14ClN3S/c15-11-7-5-10(6-8-11)13-9-19-14(16-13)18-17-12-3-1-2-4-12/h5-9H,1-4H2,(H,16,18)","4-(4-chlorophenyl)-N-(cyclopentylideneamino)-1,3-thiazol-2-amine",[C][C][C][C][=Branch2][Ring1][#Branch1][=N][N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][Ring1]
6919000,C[NH+]1CCC[C@H]1C2=CN=CC=C2,The molecule is the conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a (S)-nicotine. It is an enantiomer of a (R)-nicotinium(1+).,17.3,1.2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1",3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine,[C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1]
91819953,C1=C(OC=C1COP(=O)([O-])OP(=O)([O-])[O-])C[NH3+],The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl diphosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl diphosphate.,163.0,-5.7,"InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)/p-2",[[5-(azaniumylmethyl)furan-3-yl]methoxy-oxidophosphoryl] phosphate,[C][=C][Branch2][Ring1][Branch2][O][C][=C][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][NH3+1]
71728373,CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+],"The molecule is a phosphatidylserine 34:1 that is the conjugate base of 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine.",179.0,10.6,"InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1",(2S)-2-azaniumyl-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate,
35330,CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C,"The molecule is the di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a bronchodilator agent, an anti-asthmatic drug, a beta-adrenergic agonist and a prodrug. It is a member of ethanolamines, a carboxylic ester, a diester, a secondary amino compound and a secondary alcohol.",84.9,5.2,"InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3",[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate,[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C]
91852300,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(=O)O)O)O)O)NC(=O)C)O)O)CO)OS(=O)(=O)O)O,"The molecule is an aminotetrasaccharide consisting of two units of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid joined together by a (1->3') glycosidic linkage. It is an oligosaccharide sulfate, an amino tetrasaccharide and a member of acetamides.",503.0,-9.9,"InChI=1S/C28H44N2O29S2/c1-5(33)29-9-11(35)16(58-60(45,46)47)7(3-31)51-26(9)55-20-13(37)15(39)28(57-22(20)24(42)43)54-18-10(30-6(2)34)27(52-8(4-32)17(18)59-61(48,49)50)56-19-12(36)14(38)25(44)53-21(19)23(40)41/h7-22,25-28,31-32,35-39,44H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19+,20+,21+,22+,25-,26+,27+,28-/m1/s1","(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch2][#Branch2][C@H1][Branch2][#Branch1][=N][C@H1][Branch2][#Branch1][#Branch1][O][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][=Branch1][N][C@H1][Branch2][=Branch1][#Branch1][C@@H1][Branch1][#Branch2][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][Ring2][#C][C@@H1][Branch2][Ring1][Ring1][O][C@@H1][Branch1][=N][C@@H1][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][O][O][C@H1][C@@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][N][C][=Branch1][C][=O][C][O][O][C][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O]
173745,C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br,"The molecule is the 2',4',5',7'-tetrabromo-5-isothiocyanato derivative of fluorescein; exhibits phosphorescence with an emission maximum at ~680 nm. It is an organobromine compound, a fluorescein and an isothiocyanate.",120.0,7.6,"InChI=1S/C21H7Br4NO5S/c22-12-4-10-18(14(24)16(12)27)30-19-11(5-13(23)17(28)15(19)25)21(10)9-2-1-7(26-6-32)3-8(9)20(29)31-21/h1-5,27-28H","2',4',5',7'-tetrabromo-3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one",[C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][=C][=S][C][=Branch1][C][=O][O][C][Ring1][O][C][=C][C][=Branch2][Ring2][C][=C][Branch2][Ring1][=N][C][=Branch2][Ring1][Branch2][=C][Ring1][=Branch1][O][C][=C][Branch1][#C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][Br][O][Br][Br][O][Br]
45266740,C[C@H](C(=O)[O-])O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)COP(=O)([O-])[O-])O,"The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetylmuramic acid 6-phosphate. It is an organophosphate oxoanion, a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetylmuramic acid 6-phosphate.",201.0,-3.2,"InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11?/m1/s1","(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonatooxymethyl)oxan-4-yl]oxypropanoate",[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C@H1][C@@H1][Branch2][Ring1][N][C@H1][Branch1][#C][O][C][Branch1][#Branch2][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
70761166,CC(C)(CCC1=CC(=CC=C1)C(=O)N2CC(C3=CC=CC=C3C2)O)O,"The molecule is an isoquinolol that is 1,2,3,4-tetrahydroisoquinolin-4-ol in which the hydrogen of the secondary amine is substituted by a 3-(3-hydroxy-3-methylbutyl)benzoyl group. It is a tertiary carboxamide, a tertiary alcohol, a secondary alcohol, an isoquinolinol and a member of benzamides.",60.8,2.3,"InChI=1S/C21H25NO3/c1-21(2,25)11-10-15-6-5-8-16(12-15)20(24)22-13-17-7-3-4-9-18(17)19(23)14-22/h3-9,12,19,23,25H,10-11,13-14H2,1-2H3","(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone",[C][C][Branch1][C][C][Branch2][Ring2][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][O]
71581037,CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z)-3-oxoicosa-11,14-dienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-).",406.0,1.0,"InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (11Z,14Z)-3-oxoicosa-11,14-dienethioate",
134131607,C[C@@]1(C[C@H]([C@@]2(C[C@H](C(=O)O2)O)C3=C1C4=C(C(=CC(=C4)OC)O)C(=O)O3)OC)O,"The molecule is a benzochromene that is benzo[c]chromen-6-one which is substituted by hydroxy groups at positions 1, 4 and 7, methoxy groups at positions 3 and 9, a methyl group at position 1, and a 2-carboxy-2-hydroxyethyl group at position 4, and in which the carboxy group has undergone condensation with the 4-hydroxy group to afford the corresponding spirocyclic lactone. It is active against the pathogenic bacteria Agrobacterium tumefaciens, Bacillus subtilis, Pseudomonas lachrymans, Ralstonia solanacearum, Staphylococcus hemolyticus, and Xanthomonas vesicatoria, with MIC values in the range 25-100 mug/mL. It has a role as an antifungal agent and a fungal metabolite. It is an oxaspiro compound, a benzochromene, a secondary alcohol, a tertiary alcohol and a gamma-lactone.",132.0,0.1,"InChI=1S/C19H20O9/c1-18(24)7-12(26-3)19(6-11(21)16(22)28-19)15-14(18)9-4-8(25-2)5-10(20)13(9)17(23)27-15/h4-5,11-12,20-21,24H,6-7H2,1-3H3/t11-,12-,18+,19+/m1/s1","(1S,3R,3'R,4S)-1,3',7-trihydroxy-3,9-dimethoxy-1-methylspiro[2,3-dihydrobenzo[c]chromene-4,5'-oxolane]-2',6-dione",[C][C@@][Branch2][Branch1][Ring1][C][C@H1][Branch2][Ring2][N][C@@][Branch1][=N][C][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][O][C][=C][Ring1][N][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][O][Ring1][=C][O][C][O]
78294,CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC,The molecule is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of tetradecan-1-ol. It has a role as a bacterial metabolite and a fungal xenobiotic metabolite. It is a hexadecanoate ester and a wax ester. It derives from a tetradecan-1-ol.,26.3,14.1,"InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-29H2,1-2H3",tetradecyl hexadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
16122509,C(C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N,The molecule is a dipeptide composed of L-aspartic acid and L-arginine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-arginine.,194.0,-5.3,"InChI=1S/C10H19N5O5/c11-5(4-7(16)17)8(18)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1",(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid,[C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][N][=C][Branch1][C][N][N]
11527,CCCCCC(CC)O,The molecule is an aliphatic alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a metabolite. It is an aliphatic alcohol and an octanol.,20.2,2.8,"InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3",octan-3-ol,[C][C][C][C][C][C][Branch1][Ring1][C][C][O]
45266759,CC(=O)N[C@@H](CCCNC(=O)N)C(=O)[O-],"The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-citrulline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-citrulline.",124.0,-1.6,"InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1",(2S)-2-acetamido-5-(carbamoylamino)pentanoate,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O-1]
456309,C1CCN[C@@H](C1)[C@@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O,"The molecule is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (-)-(11S,2'R)-erythro-mefloquine.",45.2,3.6,"InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1","(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol",[C][C][C][N][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C@@H1][Branch2][Ring2][C][C][=C][C][=Branch2][Ring1][Ring2][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][O]
2763159,CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O,The molecule is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3. It has a role as a signalling molecule.,49.3,4.7,"InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)",2-heptyl-3-hydroxy-1H-quinolin-4-one,[C][C][C][C][C][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][O]
10958189,CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,"The molecule is a diastereoisomeric mixture comprising equimolar amounts of L-(R)- and L-(S)-iprovalicarb. It is a systemic fungicide, specific to oomycetes, used on potatoes and grape vines. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a diastereoisomeric mixture, a valinamide fungicide and a carbamate fungicide. It contains a L-(R)-iprovalicarb and a L-(S)-iprovalicarb.",67.4,3.7,"InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1",propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate,[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
24755502,[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O,The molecule is a tartrate(1-). It is a conjugate base of a L-tartaric acid. It is a conjugate acid of a L-tartrate(2-). It is an enantiomer of a D-tartrate(1-).,118.0,-1.2,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1","(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate",[C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
54686804,CCCCCC1=CC(=CC(=O)O1)O,The molecule is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and pentyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones.,46.5,2.4,"InChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3",4-hydroxy-6-pentylpyran-2-one,[C][C][C][C][C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][O]
75447,CC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)O)C2=O,"The molecule is a member of the class of benzoisoquinolines that is 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid substituted by 4-tolyl and amino groups at positions 2 and 6 respectively. The monosodium salt is the biological stain 'lissamine flavine FF'. It is a benzoisoquinoline, an arenesulfonic acid, an aromatic amine and a dicarboximide. It is a conjugate acid of a lissamine flavine FF(1-).",126.0,2.7,"InChI=1S/C19H14N2O5S/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26/h2-9H,20H2,1H3,(H,24,25,26)","6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][P][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=O]
62672,[Be+2].O.O.O.O.[O-]S(=O)(=O)[O-],"The molecule is a hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:4. It contains a beryllium sulfate.",92.6,,"InChI=1S/Be.H2O4S.4H2O/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);4*1H2/q+2;;;;;/p-2",beryllium;sulfate;tetrahydrate,[Be+2].[O].[O].[O].[O].[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
6326776,C([C@@H](C(=O)O)O)O,The molecule is an optically active form of glyceric acid having L-configuration. It is a glyceric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a D-glyceric acid.,77.8,-1.5,"InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1","(2S)-2,3-dihydroxypropanoic acid",[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O]
13284402,C1=CC=C2C(=C1)C(=CN2)C(=O)C=O,"The molecule is a member of the class of indoles that is glyoxal in which one of the hydrogens has been replaced by an indol-3-yl group. It is a member of indoles, a 2-oxo aldehyde and an aromatic ketone. It derives from a glyoxal.",49.9,1.8,"InChI=1S/C10H7NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,11H",2-(1H-indol-3-yl)-2-oxoacetaldehyde,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=O]
86289482,CC1=C(C=CC(=C1)C[C@@H](C(=O)[O-])[NH3+])O,The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-methyl-L-tyrosine.,88.0,-0.7,"InChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1",(2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate,[C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O]
118797962,C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (2E,24R)-2-methylpentacos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated monocarboxylic acid.",96.2,10.4,"InChI=1S/C32H60O6/c1-26(31(35)36)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27(2)37-32-30(34)25-29(33)28(3)38-32/h23,27-30,32-34H,4-22,24-25H2,1-3H3,(H,35,36)/b26-23+/t27-,28+,29-,30-,32-/m1/s1","(E,24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methylpentacos-2-enoic acid",
137547,C#CCC(=O)O,The molecule is a monocarboxylic acid consisting of acetylene carrying a carboxymethyl group. It is a monocarboxylic acid and a terminal acetylenic compound. It is a conjugate acid of a 3-butynoate.,37.3,0.0,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)",but-3-ynoic acid,[C][#C][C][C][=Branch1][C][=O][O]
74603253,CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)[O-],"The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxyibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3.",60.4,2.8,"InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)/p-1",2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate,[C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O-1]
11595378,CC/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O,"The molecule is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid bearing an additional 16-hydroxy substituent. It has a role as a metabolite.",57.5,5.1,"InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+","(4Z,7Z,10Z,13Z,17E,19Z)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoic acid",
151001,C1=CC(=CC=C1C[C@@H](C(=O)O)N)N,The molecule is the L-enantiomer of 4-aminophenylalanine. It is an enantiomer of a 4-amino-D-phenylalanine. It is a tautomer of a 4-amino-L-phenylalanine zwitterion.,89.3,-2.2,"InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1",(2S)-2-amino-3-(4-aminophenyl)propanoic acid,[C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N]
22806751,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)CO)O)O)O,The molecule is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a galactosyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope and an antigen. It is an amino trisaccharide and a glucosamine oligosaccharide.,257.0,-5.8,"InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1","N-[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][#Branch2][O][C][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][O][O]
16061345,C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O,"The molecule is 6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a teasterone.",57.5,6.9,"InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1","(5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one",[C][C@@H1][Branch2][Ring2][Ring2][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][Branch1][C][C][C][O][O]
135398682,C1[C@@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)COP(=O)(O)O)NC(=O)C[C@H](CCCN)N,The molecule is a derivative of viomycin having a phospho group attached to the side-chain OH group of one of the serine residues. It derives from a viomycin. It is a conjugate base of an O-phosphoviomycin(1+).,439.0,-10.9,"InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1","[(2S,5S,8Z,11S,15S)-11-[(4R,6S)-2-amino-6-hydroxy-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-15-[[(3S)-3,6-diaminohexanoyl]amino]-5-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-2-yl]methyl dihydrogen phosphate",
70679009,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)O)CO)O)NC(=O)C)O)O)O,"The molecule is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, all linked sequentially (1->4), to each N-acetyl-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.",483.0,-11.2,"InChI=1S/C40H68N2O29/c1-9-19(49)22(52)26(56)37(61-9)70-33-17(41-11(3)47)35(60)63-15(7-45)31(33)68-40-29(59)25(55)30(14(6-44)66-40)67-36-18(42-12(4)48)34(71-38-27(57)23(53)20(50)10(2)62-38)32(16(8-46)65-36)69-39-28(58)24(54)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23+,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-/m0/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][#Branch2][=Branch2][C@H1][Branch2][#Branch2][Ring2][C@@H1][Branch2][=Branch2][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch2][=N][C@@H1][Branch2][Branch2][Branch2][O][C@@H1][Branch2][#Branch1][P][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][#Branch1][#Branch1][C@H1][Branch2][#Branch1][C][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch1][O][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
446816,CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C,"The molecule is a member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes and a member of phenylureas.",59.0,3.5,"InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)",1-(5-tert-butyl-2-methylpyrazol-3-yl)-3-(4-chlorophenyl)urea,[C][C][Branch1][C][C][Branch1][C][C][C][=N][N][Branch2][Ring1][Branch2][C][=Branch1][Ring2][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C]
91972203,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O,"The molecule is a branched amino decasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl trisaccharide units linked (1->3) and (1->6). It is an amino decasaccharide and a glucosamine oligosaccharide.",867.0,-18.6,"InChI=1S/C70H117N5O51/c1-16(85)71-31-44(98)53(28(13-83)109-61(31)107)119-63-33(73-18(3)87)45(99)54(29(14-84)117-63)120-68-52(106)58(124-70-60(49(103)40(94)25(10-80)116-70)126-65-35(75-20(5)89)57(42(96)27(12-82)112-65)123-67-51(105)47(101)38(92)23(8-78)114-67)55(121-62-32(72-17(2)86)43(97)36(90)21(6-76)110-62)30(118-68)15-108-69-59(48(102)39(93)24(9-79)115-69)125-64-34(74-19(4)88)56(41(95)26(11-81)111-64)122-66-50(104)46(100)37(91)22(7-77)113-66/h21-70,76-84,90-107H,6-15H2,1-5H3,(H,71,85)(H,72,86)(H,73,87)(H,74,88)(H,75,89)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70-/m1/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][S][#Branch1][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch2][=C][=C][C@H1][Branch2][=C][=Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch2][=N][#Branch1][C@H1][Branch2][Branch2][=N][C@@H1][Branch2][=Branch1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O]
54445,C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O,"The molecule is a tetrahydroxyindolizidine alkaloid that consists of octahydroindolizine having four hydroxy substituents located at positions 1, 6, 7 and 8 (the 1S,6S,7R,8R,8aR-diastereomer). It has a role as a metabolite, an anti-HIV-1 agent, an anti-inflammatory agent and an EC 3.2.1.* (glycosidase) inhibitor.",84.2,-2.2,"InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1","(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol",[C][C][N][C][C@@H1][Branch1][S][C@H1][Branch1][N][C@@H1][Branch1][Branch2][C@H1][Ring1][=Branch1][C@H1][Ring1][=Branch2][O][O][O][O]
70680257,CO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]3[C@H]([C@H]4[C@@H]([C@@]35C=C(C(=O)O5)C(=O)C6=CC(=C(C=C6)OC)O)O4)C(=CO2)C(=O)OC)CO)O)O,"The molecule is an unusual iridoid monoterpenoid isolated from the leaves of Morinda citrifolia. It exhibits significant inhibition of UVB-induced Activator Protein-1 (AP-1) activity in cell cultures. It has a role as a metabolite and an AP-1 antagonist. It is an iridoid monoterpenoid, a beta-D-glucoside, a member of phenols, a gamma-lactone, an enone, an oxaspiro compound, an aromatic ether, an epoxide, an aromatic ketone and a methyl ester.",209.0,-0.6,"InChI=1S/C28H30O15/c1-36-14-5-4-10(6-13(14)30)18(31)11-7-28(43-25(11)35)17-16(21-23(28)41-21)12(24(34)38-3)9-39-26(17)42-27-22(37-2)20(33)19(32)15(8-29)40-27/h4-7,9,15-17,19-23,26-27,29-30,32-33H,8H2,1-3H3/t15-,16-,17-,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1","methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate",[C][O][C@@H1][C@H1][Branch2][=Branch1][#C][C@@H1][Branch2][=Branch1][#Branch2][C@H1][Branch2][=Branch1][Ring2][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][C@H1][Branch2][Ring2][O][C@H1][C@@H1][Branch2][Ring2][C][C@@][Ring1][Branch1][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O][Ring2][Ring1][Ring2][C][=Branch1][=Branch1][=C][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][O][O][O]
62852,CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,The molecule is an beta-D-glucoside in which the anomeric hydrogen of beta-D-glucopyranose is substituted by an octyl group. It has a role as a plant metabolite.,99.4,1.4,"InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1","(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol",[C][C][C][C][C][C][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
57339203,CC(=[OH+])N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CO)CCCN(C(=[OH+])C)O)CCCN(C(=[OH+])C)O)O.[Fe],The molecule is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide cyclo(glycyl-L-serylglycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl). It has a role as a metabolite.,268.0,,"InChI=1S/C28H47N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/p+3/t19-,20-,21-,22-;/m0./s1","1-[hydroxy-[3-[(2S,5S,8S,14S)-14-(hydroxymethyl)-5,8-bis[3-[hydroxy(1-oxoniumylideneethyl)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]amino]ethylideneoxidanium;iron",[C][C][=Branch1][C][=OH1+1][N][Branch2][=Branch1][=N][C][C][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][O][C][C][C][N][Branch1][=Branch1][C][=Branch1][C][=OH1+1][C][O][C][C][C][N][Branch1][=Branch1][C][=Branch1][C][=OH1+1][C][O][O].[Fe]
9543176,C(=C\\C(=O)[O-])\\C(=C/C(=O)[O-])\\C(=O)[O-],"The molecule is trianion of 3-carboxy-cis,cis-muconic acid arising from deprotonation of all three carboxylic acid functions. It is a conjugate base of a 3-carboxy-cis,cis-muconic acid.",120.0,1.5,"InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1-,4-3+","(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylate",
29507,CCCCCCCCCCCCCCI,The molecule is an organoiodine compound that is tetradecane substituted by an iodo group at position 1. It has a role as a metabolite.,0.0,8.5,"InChI=1S/C14H29I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3",1-iodotetradecane,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][I]
2826714,CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC)O)O,"The molecule is a glycophytoceramide comprising (2S,3S,4R)-2-aminononane-1,3,4-triol having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.",169.0,10.1,"InChI=1S/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1","N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]tetracosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][C][C][C][C][O][O]
5281006,C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O,"The molecule is a semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative.",158.0,-1.4,"InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1","(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",[C][/C][=C][/C][=C][Branch2][Ring2][=Branch1][N][C@@H1][Branch2][Ring1][N][C@@H1][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][S][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O]
66826,C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O,The molecule is an organoarsonic acid where the organyl group is 4-nitrophenyl. It has a role as an antiprotozoal drug and an agrochemical. It is a C-nitro compound and an organoarsonic acid. It derives from a phenylarsonic acid.,103.0,,"InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)",(4-nitrophenyl)arsonic acid,[C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][As][=Branch1][C][=O][Branch1][C][O][O]
73670,C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,"The molecule is a tetrazine that is 1,2,4,5-tetrazine in which both of the hydrogens have been replaced by o-chlorophenyl groups. It has a role as a mite growth regulator and a tetrazine acaricide. It is an organochlorine acaricide, a member of monochlorobenzenes and a tetrazine. It derives from a hydride of a 1,2,4,5-tetrazine.",51.6,3.2,InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H,"3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine",[C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][Cl]
11561674,CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC,"The molecule is a member of the class of isoindoles that is isoindole-1,3-dione substituted at position 4 by an acetamido group and at position 1 by a 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl group. Used for treatment of psoriatic arthritis. It has a role as a phosphodiesterase IV inhibitor and a non-steroidal anti-inflammatory drug. It is an aromatic ether, a N-acetylarylamine, a sulfone and a member of phthalimides.",128.0,1.8,"InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1","N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide",[C][C][O][C][=C][Branch2][Ring2][S][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C]
132274411,CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O,"The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate (sn-phosphatidic acid) in which the acyl groups at positions 1 and 2 are specified as decanoyl and stearoyl respectively. It is a phosphatidic acid, a decanoate ester, an octadecanoate ester and a 1,2-diacyl-sn-glycerol 3-phosphate.",119.0,10.8,"InChI=1S/C31H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1",[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][S][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
15558960,C[C@@H]1C[C@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O,"The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.",63.6,0.5,"InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10+,12-,13+,15+/m1/s1","(1S,3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione",[C][C@@H1][C][C@H1][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C@@H1][Branch1][=C][C@][Branch1][#Branch2][C@H1][Ring1][N][C][=C][C][Ring1][Branch1][=O][C][O]
24778945,CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,The molecule is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are specified as (9Z)-octadecenoyl and eicosanoyl respectively. It derives from an icosanoic acid and an oleic acid.,111.0,15.8,"InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h21,24,44H,6-20,22-23,25-43H2,1-5H3/b24-21-/t44-/m1/s1",[(2R)-2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,
69351,CCCCCCCC(=O)OCCC,The molecule is an octanoate ester resulting from the formal condensation of the carboxy group of octanoic acid (caprylic acid) with the hydroxy group of propan-1-ol. It has a role as a metabolite.,26.3,4.0,"InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3",propyl octanoate,[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C]
53476539,C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NP(=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC=O)O,The molecule is a member of the family of microcins comprising a heptapeptide covalently liinked to 3-aminopropyl-AMP via an acylphosphoramide linkage. A potent inhibitor of aspartyl-tRNA synthetase. It has a role as an EC 6.1.1.12 (aspartate--tRNA ligase) inhibitor. It derives from an adenosine 5'-monophosphate.,604.0,-11.6,"InChI=1S/C42H69N18O18PS/c1-19(35(69)57-24(13-28(65)66)39(73)59-79(75,76-10-5-8-43)77-15-25-31(67)32(68)41(78-25)60-17-52-30-33(45)50-16-51-34(30)60)54-38(72)23(12-26(44)63)55-27(64)14-49-40(74)29(20(2)62)58-37(71)22(6-4-9-48-42(46)47)56-36(70)21(53-18-61)7-11-80-3/h16-25,29,31-32,41,62,67-68H,4-15,43H2,1-3H3,(H2,44,63)(H,49,74)(H,53,61)(H,54,72)(H,55,64)(H,56,70)(H,57,69)(H,58,71)(H,65,66)(H2,45,50,51)(H4,46,47,48)(H,59,73,75)/t19-,20+,21-,22-,23-,24-,25+,29-,31+,32+,41+,79?/m0/s1","(3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-[[3-aminopropoxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]-4-oxobutanoic acid",[C][C@H1][Branch2][#Branch2][Ring1][C@@H1][Branch2][#Branch1][#C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][P][=Branch1][C][=O][Branch1][=Branch1][O][C][C][C][N][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=O][O]
42607475,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O,The molecule is an 1-acyl-sn-glycero-3-phosphoserine in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).,166.0,1.2,"InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1","(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid",
10103306,C(CC(=O)N)C(C(=O)O)O,The molecule is a dicarboxylic acid monoamide that is 5-amino-5-oxopentanoic acid carrying a hydroxy group at position 2. It is a metabolite identified in human breast milk. It has a role as a human metabolite. It is a dicarboxylic acid monoamide and a 2-hydroxy monocarboxylic acid. It derives from a glutaramic acid.,101.0,-1.6,"InChI=1S/C5H9NO4/c6-4(8)2-1-3(7)5(9)10/h3,7H,1-2H2,(H2,6,8)(H,9,10)",5-amino-2-hydroxy-5-oxopentanoic acid,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
43815,C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4,"The molecule is a benzodioxole that consists of piperidine bearing 1,3-benzodioxol-5-yloxy)methyl and 4-fluorophenyl substituents at positions 3 and 4 respectively; the (3S,4R)-diastereomer. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It is a member of piperidines, a member of benzodioxoles, an organofluorine compound and an aromatic ether. It derives from a monofluorobenzene. It is a conjugate base of a paroxetinium(1+).",39.7,3.5,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1","(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine",[C][C][N][C][C@H1][Branch1][#C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1]
145712527,CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=CN4CCC[C@H]4C(=O)N3,"The molecule is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine.",48.1,4.2,"InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,18,23H,1,7,10-12H2,2-3H3,(H,22,25)/t18-/m0/s1","(8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one",[C][C][Branch1][C][C][Branch1][Ring1][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2]
53852982,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O,The molecule is a trisaccharide that is lactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from a lactose and an alpha-D-Glcp-(1->2)-D-Glcp.,269.0,-6.3,"InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)30-16(29)15(13(14)28)34-18-12(27)10(25)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12-,13+,14-,15-,16?,17+,18-/m1/s1","(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][=Branch1][C][C@@H1][C@@H1][Branch2][Branch1][N][C@@H1][Branch2][Branch1][#Branch1][C@H1][Branch2][Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][Ring2][O][C][Branch2][Ring1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][O][O][O][O][O]
25200557,C[C@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+],The molecule is the conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3. It is a conjugate base of a L-gamma-glutamyl-D-alanine.,137.0,-2.5,"InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5+/m1/s1",(2S)-2-azaniumyl-5-[[(1R)-1-carboxylatoethyl]amino]-5-oxopentanoate,[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
86289483,CC1=CC(=CC(=C1O)O)C[C@@H](C(=O)[O-])[NH3+],The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine.,108.0,-1.1,"InChI=1S/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)/t7-/m0/s1","(2S)-2-azaniumyl-3-(3,4-dihydroxy-5-methylphenyl)propanoate",[C][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
5280612,CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O,The molecule is a 1-acylglycerone 3-phosphate in which the acyl group is specified as oleoyl. It is a conjugate acid of a 1-oleoylglycerone 3-phosphate(2-).,110.0,5.6,"InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-",(2-oxo-3-phosphonooxypropyl) (Z)-octadec-9-enoate,
53478105,CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,"The molecule is a 1,2-diacyl-sn-glycerol where linoleoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1-linoleoyl-2-oleoylglycerol and a 1,2-diacyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-2-oleoyl-sn-glycerol.",72.8,13.7,"InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-/t37-/m0/s1","[(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate",
128505,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)N)O)O,"The molecule is an amino disaccharide consisting of alpha- and beta-D-kanosaminyl residues joined by a (1<->1)-linkage. It has a role as an antimicrobial agent and a metabolite. It is a glycosyl glycoside derivative and an amino disaccharide. It is a conjugate base of a 3,3'-neotrehalosadiamine(2+).",201.0,-4.7,"InChI=1S/C12H24N2O9/c13-5-7(17)3(1-15)21-11(9(5)19)23-12-10(20)6(14)8(18)4(2-16)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1","(2S,3R,4S,5S,6R)-4-amino-2-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol",[C][Branch2][Ring2][=N][C@@H1][C@H1][Branch2][Ring2][#Branch1][C@@H1][Branch2][Ring2][C][C@H1][Branch2][Ring1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][N][O][O][N][O][O]
5280406,COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"The molecule is a glucosyl hydroxycinnamic acid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-sinapic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as a plant metabolite. It is a glucosyl hydroxycinnamic acid, a dimethoxybenzene, a monosaccharide derivative and a cinnamate ester. It derives from a beta-D-glucose and a trans-sinapic acid.",155.0,-0.3,"InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate",[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
5460889,CSCC[C@H](C(=O)[O-])N,The molecule is the D-enantiomer of methioninate. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.,91.4,-1.2,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1",(2R)-2-amino-4-methylsulfanylbutanoate,[C][S][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N]
70678903,C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C,"The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.",372.0,12.4,"InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-2/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1","[(2R,3R,4S,5R,6R)-3,5-diacetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate",
56927880,CC[NH3+].C(=O)(C(F)(F)F)[O-],The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine. It contains a trifluoroacetate and an ethylaminium.,67.8,,"InChI=1S/C2HF3O2.C2H7N/c3-2(4,5)1(6)7;1-2-3/h(H,6,7);2-3H2,1H3","ethylazanium;2,2,2-trifluoroacetate",[C][C][NH3+1].[C][=Branch1][C][=O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O-1]
93362,CNC(=O)SC1=CC=C(C=C1)OS(=O)(=O)C,The molecule is a monothiocarbamic ester that is phenyl methanesulfonate in which the hydrogen at position 4 is replaced by a (methylcarbamoyl)sulfanediyl group. It is a fungicide used for the treatment of a range of fungal diseases in rice. It is a monothiocarbamic ester and a methanesulfonate ester.,106.0,1.6,"InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)",[4-(methylcarbamoylsulfanyl)phenyl] methanesulfonate,[C][N][C][=Branch1][C][=O][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C]
121232727,CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=C(C(=C4O)C(=O)N)O)[O-])O)O)O,"The molecule is a phenolate anion that is the conjugate base of 4-hydroxy-6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxy-6-methylpretetramide.",167.0,5.1,"InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)/p-1","3-carbamoyl-2,4,5,6,7-pentahydroxy-11-methyltetracen-1-olate",[C][C][=C][C][=C][C][=C][Branch2][Ring2][=N][C][Ring1][=Branch1][=C][Branch2][Ring2][Branch1][C][=C][Branch2][Ring1][#C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][Branch2][O][C][=Branch1][C][=O][N][O][O-1][O][O][O]
6366484,CCCCCCC(CCCC)COS(=O)(=O)O,The molecule is an alkyl sulfate that is the mono(2-butyloctyl) ester of sulfuric acid. It has a role as a surfactant. It derives from a 2-butyl-1-octanol. It is a conjugate acid of a 2-butyloctyl sulfate.,72.0,4.5,"InChI=1S/C12H26O4S/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)",2-butyloctyl hydrogen sulfate,[C][C][C][C][C][C][C][Branch1][Branch1][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
53363843,CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O,"The molecule is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of phenols and a monomethoxybenzene.",66.8,4.5,"InChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1","(4aS,10aS)-5-hydroxy-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid",[C][C][=C][Branch2][Ring2][=Branch1][C][C][C@][Branch2][Ring1][#C][C@H1][Ring1][=Branch1][C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][O][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][Branch1][C][C][C][O][C][C][C][=Branch1][C][=O][O]
53477674,[C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O,"The molecule is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol.",401.0,-10.3,"InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(26-32(11,12)13)6(28-34(17,18)19)5(27-33(14,15)16)3(1)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m0/s1","[(1S,2S,3R,4S,5R,6R)-2-hydroxy-3,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate",[C@@H1][Branch2][=Branch1][=Branch2][C@H1][Branch2][Branch1][N][C@@H1][Branch2][Ring2][#C][C@H1][Branch2][Ring2][C][C@@H1][Branch2][Ring1][Branch1][C@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
6419766,CC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4,"The molecule is a member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of quinazolines, a member of pyrazoles, a secondary amino compound and an aromatic amine.",66.5,4.4,"InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)",N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine,[C][C][=C][C][=Branch1][Branch1][=N][N][Ring1][Branch1][N][C][=N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
86289422,C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-],The molecule is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-beta-D-galactoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a food component and a plant metabolite. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside betaine.,189.0,-0.5,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,24-29H,7H2/p-1/t16-,17+,18+,19-,21-/m1/s1","2-hydroxy-4-[5-hydroxy-7-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenolate",[C][=C][C][=Branch2][Branch1][#Branch1][=C][Branch2][Branch1][C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=N][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][Ring1][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O-1]
25093353,CS(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F,The molecule is a phenylurea that is urea substituted by 1-(methylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.,96.1,1.9,"InChI=1S/C14H18F3N3O4S/c1-25(22,23)20-8-6-11(7-9-20)19-13(21)18-10-2-4-12(5-3-10)24-14(15,16)17/h2-5,11H,6-9H2,1H3,(H2,18,19,21)",1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F]
179394,C(CP(=O)(O)O)[C@@H](C(=O)O)N,The molecule is a non-proteinogenc L-alpha-amino acid that is L-alpha-aminobutyric acid in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It is a potent and selective agonist for the group III metabotropic glutamate receptors (mGluR4/6/7/8). It has a role as a metabotropic glutamate receptor agonist. It is a non-proteinogenic L-alpha-amino acid and a member of phosphonic acids.,121.0,-5.5,"InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1",(2S)-2-amino-4-phosphonobutanoic acid,[C][Branch1][#Branch2][C][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
17756117,CC1=CC2=CC(=O)C=C3C2=C(N1)C=C(O3)C,"The molecule is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinoline substituted by a hydroxy group at position 8 and methyl groups at positions 2 and 5. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, a member of isoquinolines, a member of phenols, a cyclic ether and an organic heterotricyclic compound.",38.3,1.1,"InChI=1S/C13H11NO2/c1-7-3-9-5-10(15)6-12-13(9)11(14-7)4-8(2)16-12/h3-6,14H,1-2H3","3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-11-one",[C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Branch1][Ring2][N][Ring1][O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C]
71728420,CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,"The molecule is a 2,3-diacyl-sn-glycerol where oleoyl and linoleoyl form the 2- and 3-acyl groups respectively. It is a 1-linoleoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-2-oleoyl-sn-glycerol.",72.8,13.7,"InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-/t37-/m1/s1","[(2R)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate",
81466,CC(=C)C(=O)OCCOC,The molecule is a poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a methyl group at the omega-terminus.,35.5,1.0,"InChI=1S/C7H12O3/c1-6(2)7(8)10-5-4-9-3/h1,4-5H2,2-3H3",2-methoxyethyl 2-methylprop-2-enoate,[C][C][=Branch1][C][=C][C][=Branch1][C][=O][O][C][C][O][C]
57412271,CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=C(C=C6)O)C1,"The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a member of phenols.",70.1,-0.1,"InChI=1S/C22H24N2O4/c1-23-6-5-22-15-8-13(25)2-3-16(15)24-19(27)10-17-20(21(22)24)14(9-18(22)26)12(11-23)4-7-28-17/h2-4,8,14,17,20-21,25H,5-7,9-11H2,1H3/t14-,17-,20-,21-,22+/m0/s1","(1S,10S,22R,23R,24S)-17-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14(19),15,17-tetraene-12,20-dione",[C][N][C][C][C@][C@@H1][C@H1][C@@H1][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][=Branch2][Ring1][=N][=C][C][O][C@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Ring1][#C][C][=C][Ring2][Ring1][C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][O]
6436081,CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCO,"The molecule is a long chain fatty primary alcohol that is octadecanol containing three double bonds located at positions 9, 12 and 15. It has a role as an antibacterial agent.",20.2,6.1,"InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-","(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-ol",
152990,C([C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O,"The molecule is a hexonic acid that is 6-hydroxyhexanoic acid carrying a hydroxy group at positions 2S, 4S and 5R. It has a role as a human metabolite and a plant metabolite.",118.0,-2.4,"InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1","(2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid",[C][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
5281718,C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,"The molecule is a stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, a potassium channel modulator, an anti-arrhythmia drug, a hepatoprotective agent, an antioxidant and a nephroprotective agent. It is a stilbenoid, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-resveratrol.",140.0,1.7,"InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1","(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",[C][=C][C][=Branch2][Ring2][N][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=Branch2][Ring1][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
11999968,C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O,"The molecule is a diester obtained by the formal condensation of gallic acid with the hydroxy groups at positions 7 and 4' of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a diester, a gallate ester and a trihydroxyflavan. It derives from a flavan.",244.0,3.4,"InChI=1S/C29H22O14/c30-16-9-14(41-28(39)12-5-17(31)25(37)18(32)6-12)10-24-15(16)1-2-23(42-24)11-3-21(35)27(22(36)4-11)43-29(40)13-7-19(33)26(38)20(34)8-13/h3-10,23,30-38H,1-2H2","[2-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyphenyl]-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate",[C][C][C][=C][Branch2][=Branch1][O][C][=C][Branch2][Ring2][S][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][=C][C][=Branch2][Ring1][P][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O][O][O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O][O]
439507,C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O,The molecule is the D-enantiomer of allopyranose. It has a role as an antioxidant. It is a D-allose and an allopyranose. It is an enantiomer of a L-allopyranose.,110.0,-2.6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1","(3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol",[C][Branch2][Ring1][Branch1][C@@H1][C@H1][Branch1][S][C@H1][Branch1][N][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O]
90659882,CC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is a trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-hexenoic acid. It is a trans-3-enoyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-3-enoic acid. It is a conjugate acid of a trans-3-hexenoyl-CoA(4-).",389.0,-4.2,"InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22+,26-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-hex-3-enethioate",[C][C][/C][=C][/C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
312145,CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C,"The molecule is an organic heteropentacyclic compound, a delta-lactone, an acetate ester and a cyclic ketone. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an anticoronaviral agent.",109.0,1.2,"InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1","[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate",[C][C][=Branch1][C][=O][O][C@@H1][C][C@][Branch2][Ring2][=C][C@@H1][Branch1][#Branch1][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][#Branch2][C@][Branch2][Ring1][N][C@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][O][C][=Branch1][=Branch1][=C][Ring1][Branch1][Ring1][#Branch2][C][Ring1][=N][=O][C][O][C][C][C]
25202134,OP(=S)([O-])[S-],The molecule is a phosphorus oxoanion obtained by selective deprotonation of the SH goup and one of the OH groups of dithiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a dithiophosphoric acid.,76.4,0.5,"InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)/p-2",hydroxy-oxido-sulfanylidene-sulfido-lambda5-phosphane,[O][P][=Branch1][C][=S][Branch1][C][O-1][S-1]
15375588,C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O,The molecule is a dTDP-6-deoxy-L-talose in which the anomeric centre of the pyranose fragment has beta-configuration. It is a conjugate acid of a dTDP-6-deoxy-beta-L-talose(2-).,251.0,-4.8,"InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1","[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate",[C][C@H1][C@H1][Branch2][Branch1][#C][C@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][O][O][O]
16736529,CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(N=C3Cl)N,"The molecule is a member of the class of 2-aminopurines that is 2-aminopurine which is substituted by a chlorine at position 6 and by a (4-methoxy-3,5-dimethylpyridin-2-yl)methyl group at position 9. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of pyridines, a member of 2-aminopurines, an organochlorine compound and an aromatic ether.",91.7,1.9,"InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)","6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]purin-2-amine",[C][C][=C][N][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][C][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][Cl][N]
45052211,C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,The molecule is a glycosylfructose consisting of an alpha-D-glucopyranosyl residue joined to D-fructopyranose via a (1->5)-linkage. An isomer of sucrose. It has a role as a sweetening agent.,190.0,-4.4,"InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12?/m1/s1","(3S,4S,5R)-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol",[C][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C][Branch1][Ring2][O][Ring1][=Branch1][Branch1][Ring1][C][O][O][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
6437379,C/C(=C/C=C/C1=CC=CC=C1)/C(=C\\OC)/C(=O)OC,"The molecule is an enoate ester that is the methyl ester of (2E,3Z,5E)-2-(methoxymethylene)-3-methyl-6-phenylhexa-3,5-dienoic acid. It has a role as a fungal metabolite and an antifungal agent. It is an enoate ester and an enol ether.",35.5,3.9,"InChI=1S/C16H18O3/c1-13(15(12-18-2)16(17)19-3)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7+,13-8-,15-12+","methyl (2E,3Z,5E)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate",
46173958,C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O,The molecule is a proanthocyanidin found in Cinnamomum cassia. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.,320.0,3.3,"InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1","(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol",[C][C@@H1][Branch2][=Branch2][O][C@H1][Branch2][Branch2][=Branch2][O][C][=C][Ring1][=Branch1][C][=Branch2][#Branch1][#C][=C][C][=Branch2][#Branch1][=Branch2][=C][Ring1][=Branch1][C@@H1][C@H1][Branch2][=Branch1][S][C@H1][Branch2][Branch1][=C][O][C][=C][Ring1][=Branch1][C][=Branch2][Branch1][Ring2][=C][C][=C][Ring1][=Branch1][C@@H1][C@H1][Branch2][Ring2][=Branch2][C@][Branch1][Ring2][O][Ring1][=Branch1][Branch2][Ring1][C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][=Branch1][=C][Ring1][O][Ring1][=Branch1][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O]
51351807,CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC,"The molecule is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group is substituted by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist and a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.",141.0,11.8,"InChI=1S/C38H73NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)44-31-34(32-46-33-35(39)38(42)43)45-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)/t34?,35-/m0/s1","(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][=N][C][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
36324,CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,"The molecule is a tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5. It has a role as an acaricide, a xenobiotic, an environmental contaminant and an insecticide. It is a tertiary amino compound and a member of formamidines.",28.0,5.5,"InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3","N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide",[C][C][=C][C][=Branch2][Ring1][=C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][N][Branch1][C][C][C][=N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C]
95433,CCC(C)(C(=O)O)O,The molecule is a branched-chain fatty acid that is 2-methylbutyric acid substituted at C-2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a 2-methylbutyric acid.,57.5,0.3,"InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)",2-hydroxy-2-methylbutanoic acid,[C][C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
118797961,C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)NCCO)O)O,"The molecule is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (2E,24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine, an enamide and a secondary carboxamide.",108.0,9.5,"InChI=1S/C34H65NO6/c1-28(33(39)35-25-26-36)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-29(2)40-34-32(38)27-31(37)30(3)41-34/h23,29-32,34,36-38H,4-22,24-27H2,1-3H3,(H,35,39)/b28-23+/t29-,30+,31-,32-,34-/m1/s1","(E,24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide",
1794427,C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has a role as a plant metabolite and a food component. It is a cinnamate ester and a tannin. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a chlorogenate.,165.0,-0.4,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1","(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid",[C][C@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch1][=N][C][C@@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O]
70678649,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OS(=O)(=O)O)O)O)O,The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 4-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.,250.0,-5.7,"InChI=1S/C14H25NO14S/c1-4(18)15-7-8(19)11(5(2-16)26-13(7)22)28-14-10(21)9(20)12(6(3-17)27-14)29-30(23,24)25/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8-,9-,10-,11-,12+,13-,14+/m1/s1","[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][=C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][O]
122198276,C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])N)[O-])[O-])/CCO,The molecule is a hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen B. It has a role as a siderophore. It is a conjugate base of a desferricoprogen B.,281.0,-0.6,"InChI=1S/C33H51N6O12/c1-22(10-16-40)19-28(42)37(48)13-4-7-25(34)33(47)51-18-12-24(3)21-30(44)39(50)15-6-9-27-32(46)35-26(31(45)36-27)8-5-14-38(49)29(43)20-23(2)11-17-41/h19-21,25-27,40-41H,4-18,34H2,1-3H3,(H,35,46)(H,36,45)/q-3/b22-19+,23-20+,24-21+/t25-,26-,27-/m0/s1","[(E)-5-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] (2S)-2-amino-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate",
14475218,CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)C(=O)O,"The molecule is a monocarboxylic acid resulting from the replacement of the 3'-methyl group of the phenyl ring of torasemide by a carboxy group. It is a metabolite of torasemide. It has a role as a human xenobiotic metabolite, a drug metabolite and a human urinary metabolite. It is a secondary amino compound, an aminopyridine, a N-sulfonylurea, a member of benzoic acids and a monocarboxylic acid. It derives from a torasemide.",146.0,1.8,"InChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)",3-[[3-(propan-2-ylcarbamoylsulfamoyl)pyridin-4-yl]amino]benzoic acid,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
135418940,C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F,"The molecule is a thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. It has a role as a tankyrase inhibitor. It is a thiopyranopyrimidine and a member of (trifluoromethyl)benzenes.",66.8,2.3,"InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)","2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one",[C][C][S][C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
7955,C1(=NC(=NC(=N1)N)N)N,"The molecule is a trimer of cyanamide, with a 1,3,5-triazine skeleton. It has a role as a xenobiotic metabolite. It derives from a cyanamide. It is a conjugate base of a melamine(1+).",117.0,-1.4,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)","1,3,5-triazine-2,4,6-triamine",[C][=Branch1][=C][=N][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][N][N]
6438678,COC(=O)/C=C/C(=O)NC[C@@H](C(=O)O)N,"The molecule is a monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-enoic acid. It has a role as a metabolite. It is an enoate ester, a monocarboxylic acid amide and a methyl ester. It derives from a 3-amino-L-alanine.",119.0,-4.0,"InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1",(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid,[C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
11428,CCC(CC)O,The molecule is a secondary alcohol that is pentane substituted at position 3 by a hydroxy group. It has a role as a pheromone and a biomarker. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane.,20.2,1.2,"InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3",pentan-3-ol,[C][C][C][Branch1][Ring1][C][C][O]
71581261,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).",389.0,2.7,"InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenethioate",
3084375,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O,"The molecule is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of triacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a triacontane.",17.1,14.6,"InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3",triacontanal,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O]
91848953,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)CO)CO)O)O,The molecule is an amino tetrasaccharide consisting of three alpha-D-acetaminoglucopyranose residues and a D-acetaminoglucose residue joined in sequence by (1->4) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.,383.0,-9.0,"InChI=1S/C32H54N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-32,37-40,45-50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29?,30-,31-,32-/m1/s1","N-[(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch1][N][C@@H1][Branch2][#Branch1][#Branch1][C@H1][Branch2][=Branch1][P][O][C@@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=Branch1][Branch1][O][C@@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch2][Ring2][N][O][C@@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][C][O][C][O][O][O]
9796904,CN1CC2CC3=CC(C4C=C(CCC4=O)CC1CN2)C(=O)CC3,"The molecule is an alkaloid comprising of a piperazine and cyclohexenone ring systems. Isolated from Penicillium herquei, it exhibits inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a Penicillium metabolite. It is an alkaloid and a cyclic ketone.",49.4,0.3,"InChI=1S/C19H26N2O2/c1-21-11-14-6-12-2-4-18(22)16(8-12)17-9-13(3-5-19(17)23)7-15(21)10-20-14/h8-9,14-17,20H,2-7,10-11H2,1H3","15-methyl-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dione",[C][N][C][C][C][C][=C][C][Branch2][Ring1][Ring2][C][C][=C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][S][C][N][Ring1][S][C][=Branch1][C][=O][C][C][Ring2][Ring1][C]
193732,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CN)O)O)N,The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of glycine. It is a purine ribonucleoside 5'-monophosphate and a glycine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a glycyl-AMP(1-). It is a tautomer of a glycyl-AMP zwitterion.,218.0,-6.1,"InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-aminoacetate",[C][=N][C][=Branch2][Ring2][S][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring1][N][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][N][O][O][N]
91848827,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OS(=O)(=O)O)O)O,"The molecule is an amino tetrasaccharide that is beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 6 f the acetamidogalactopyranose group has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino tetrasaccharide, a member of acetamides and an oligosaccharide sulfate.",417.0,-8.9,"InChI=1S/C28H48N2O24S/c1-7(34)29-13-18(39)22(52-28-21(42)24(54-55(44,45)46)16(37)10(4-32)50-28)11(5-33)51-26(13)47-6-12-17(38)23(14(25(43)48-12)30-8(2)35)53-27-20(41)19(40)15(36)9(3-31)49-27/h9-28,31-33,36-43H,3-6H2,1-2H3,(H,29,34)(H,30,35)(H,44,45,46)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18-,19+,20-,21-,22-,23-,24+,25?,26-,27+,28+/m1/s1","[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch1][#C][C@@H1][Branch2][Branch1][N][C@H1][Branch2][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][C@@H1][C@@H1][Branch2][Ring2][#Branch2][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][O][O][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O]
85692,CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O,The molecule is a very long-chain fatty acid that is hexacosanoic (cerotic) acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 2-hydroxyhexacosanoate.,57.5,11.8,"InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)",2-hydroxyhexacosanoic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
67206,C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O,"The molecule is a hydroxyquinolone that is 3-hydroxyuinolin-2(1H)-one which is substituted at position 4 by a phenyl groups. Isolated from the mycelium of several Penicillium species, it exhibits strong antibiotic activity against M. tuberculosis and also against B. subtilis, S. aureus and S. cerevisiae. It has a role as an antibacterial agent and a Penicillium metabolite.",49.3,2.4,"InChI=1S/C15H11NO2/c17-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-15(14)18/h1-9,17H,(H,16,18)",3-hydroxy-4-phenyl-1H-quinolin-2-one,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O]
254630,CC1=C(C(OC2=C1C=CC(=C2)OC)(C)C)C3=CC=C(C=C3)OC,"The molecule is a methoxyisoflavan that is isoflavan carrying a double bond across positions 3 and 4, methoxy groups at positions 7 and 4' and methyl groups at positions 2, 2 and 4 respectively. It derives from a hydride of an isoflavan.",27.7,3.9,"InChI=1S/C20H22O3/c1-13-17-11-10-16(22-5)12-18(17)23-20(2,3)19(13)14-6-8-15(21-4)9-7-14/h6-12H,1-5H3","7-methoxy-3-(4-methoxyphenyl)-2,2,4-trimethylchromene",[C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][S][O][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C]
16759325,CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)N,"The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-8,11,14-trienoic acid with ammonia. It derives from an all-cis-icosa-8,11,14-trienoic acid.",43.1,6.3,"InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-","(8Z,11Z,14Z)-icosa-8,11,14-trienamide",
6950480,CC[C@H](C)C(=O)[O-],"The molecule is a branched-chain saturated fatty acid anion resulting from the deprotonation of the carboxy group of (S)-2-methylbutanoic acid. The major species at pH 7.3. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 2-methyl fatty acid anion. It is a conjugate base of a (S)-2-methylbutyric acid.",40.1,1.8,"InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/t4-/m0/s1",(2S)-2-methylbutanoate,[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1]
17106,C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O,The molecule is the pyranose form of L-fucose. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a L-fucose and a fucopyranose.,90.2,-2.1,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1","(3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol",[C][C@H1][C@H1][Branch1][S][C@H1][Branch1][N][C@@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O]
9543003,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/C4=CC=CC=C4)/CC(=O)O)O,The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid. It is a conjugate acid of an (E)-2-benzylidenesuccinyl-CoA(5-).,426.0,-4.1,"InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26+,30-/m1/s1","(E)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]-4-phenylbut-3-enoic acid",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][/C][C][=Branch1][C][=O][O][O]
10621,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,"The molecule is a disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a mutagen. It is a disaccharide derivative, a member of 3'-hydroxyflavanones, a dihydroxyflavanone, a monomethoxyflavanone, a flavanone glycoside, a member of 4'-methoxyflavanones and a rutinoside. It derives from a hesperetin.",234.0,-1.1,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1","(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one",[C][C@H1][C@@H1][Branch2][=Branch1][S][C@H1][Branch2][=Branch1][O][C@H1][Branch2][=Branch1][=Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Branch1][Branch2][C@@H1][Branch2][Branch1][Ring1][C@H1][Branch2][Ring2][=C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][S][=C][C][=Branch1][C][=O][C][C@H1][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O][O][O][O][O][O][O]
132282070,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O,The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#19. It derives from an oscr#19. It is a conjugate acid of an oscr#19-CoA(4-).,448.0,-2.3,"InChI=1S/C39H66N7O21P3S/c1-24-25(47)19-26(48)38(64-24)61-17-12-10-8-6-4-5-7-9-11-13-29(50)71-18-16-41-28(49)14-15-42-36(53)33(52)39(2,3)21-63-70(59,60)67-69(57,58)62-20-27-32(66-68(54,55)56)31(51)37(65-27)46-23-45-30-34(40)43-22-44-35(30)46/h11,13,22-27,31-33,37-38,47-48,51-52H,4-10,12,14-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b13-11+/t24-,25+,26+,27+,31+,32+,33-,37+,38+/m0/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enethioate",[C][C@H1][C@@H1][Branch2][=Branch2][Ring2][C][C@H1][Branch2][Branch2][=C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O]
52922146,CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and arachidonoyl respectively. It is a dodecanoate ester and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine.",111.0,10.5,"InChI=1S/C40H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-15-13-11-9-7-2/h14,16,18-19,21-22,25,27,38H,6-13,15,17,20,23-24,26,28-37H2,1-5H3/b16-14-,19-18-,22-21-,27-25-/t38-/m1/s1","[(2R)-3-dodecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
16737097,C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3C(O2)O)C=O)OC)O)O)C(=O)O1,"The molecule is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 6, 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol.",123.0,0.9,"InChI=1S/C17H14O8/c1-3-4-7-5-9-11(17(22)24-7)12-10(16(21)25-9)8(6-18)15(23-2)14(20)13(12)19/h3-6,16,19-21H,1-2H3/b4-3+","6,9,10-trihydroxy-8-methoxy-1-oxo-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carbaldehyde",[C][/C][=C][/C][=C][C][=C][Branch2][Ring1][S][C][=C][Branch2][Ring1][#Branch2][C][=Branch2][Ring1][Branch1][=C][Branch1][S][C][=Branch1][O][=C][Ring1][=Branch1][C][Branch1][Ring2][O][Ring1][#Branch2][O][C][=O][O][C][O][O][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1]
3587356,CC(C)CC(=O)[O-],"The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has a role as a mammalian metabolite and a plant metabolite. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 3-methyl fatty acid anion. It is a conjugate base of an isovaleric acid.",40.1,1.8,"InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1",3-methylbutanoate,[C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1]
68853159,CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)[O-].[Na+],The molecule is an organic sodium salt having 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate as the counterion. It has a role as an antineoplastic agent and a fibroblast growth factor receptor antagonist. It contains a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate.,96.9,,"InChI=1S/C18H16N2O4.Na/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23;/h3-9H,19H2,1-2H3,(H,22,23);/q;+1/p-1",sodium;2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate,[C][C][=C][Branch1][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O-1].[Na+1]
10006666,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,"The molecule is a bile acid taurine conjugate derived from 7-oxodeoxycholic acid. It is a bile acid taurine conjugate, a 3alpha-hydroxy steroid, a 7-oxo steroid, a 12alpha-hydroxy steroid and a monocarboxylic acid amide. It derives from a taurodeoxycholic acid. It is a conjugate acid of a 7-oxotaurodeoxycholate.",149.0,1.9,"InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1","2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid",[C][C@H1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C][C@H1][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][C@@][Ring1][#Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C]
439282,C=C(C[C@@H](C(=O)O)N)C(=O)O,The molecule is the L-enantiomer of 4-methyleneglutamic acid. It is a non-proteinogenic L-alpha-amino acid and a 4-methyleneglutamic acid. It is a conjugate acid of a 4-methylene-L-glutamate(1-). It is an enantiomer of a 4-methylene-D-glutamic acid.,101.0,-2.9,"InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",(2S)-2-amino-4-methylidenepentanedioic acid,[C][=C][Branch1][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O]
57339202,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,The molecule is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has beta-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.,198.0,-4.2,"InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-/m1/s1","N-[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
45380432,CCCCC1=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3/C(=C\\OC)/C(=O)OC)OC1=O)C,"The molecule is a member of the class of coumarins that is the methyl ester of (2E)-2-(2-{[(3-butyl-4-methyl-2-oxochromen-7-yl)oxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of coumarins, a methyl ester and a methoxyacrylate strobilurin antifungal agent.",71.1,5.2,"InChI=1S/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3/b23-16+",methyl (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate,
23065692,O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3],The molecule is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 16 mol eq. of water. It is one of the commonest hydrates of aluminium sulfate. It is an aluminium sulfate and a hydrate.,282.0,,"InChI=1S/2Al.3H2O4S.16H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);16*1H2/q2*+3;;;;;;;;;;;;;;;;;;;/p-6",dialuminum;trisulfate;hexadecahydrate,[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Al+3].[Al+3]
121596227,C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-],"The molecule is a 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17alpha-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17alpha-diol disulfate.",150.0,3.2,"InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/p-2/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1","[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] sulfate",[C][C@][C][C][C@@H1][Branch2][Ring2][Ring1][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C][C@][Branch2][Ring1][C][C@H1][Ring1][=Branch1][C][C][C@H1][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
70697875,CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@@H]6C(=O)[C@@H](C[C@]4(C(O6)(C)C)C/C=C(/C)\\C(=O)O)C=C5C3=O)O)C=CC(O2)(C)C)C,"The molecule is a dioxo monocarboxylic acid derived from morellin by oxidation of the aldehyde group to the corresponding carboxy group. Isolated from Garcinia morella and Garcinia hanburyi, it exhibits antineoplastic, antibacterial and anti-HIV activity. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent and an anti-HIV-1 agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage and a dioxo monocarboxylic acid. It derives from a morellin.",119.0,5.4,"InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(35)22-25(36)21-14-18-15-32(13-10-17(3)29(37)38)31(6,7)41-28(23(18)34)33(21,32)40-27(20)22/h8,10-12,14,18,28,35H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,28+,32+,33+/m1/s1","(Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enoic acid",
56655569,CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]([C@H]2[C@@H]3[C@H]([C@@H]([C@@H]([C@]4([C@@H]3[C@H](O2)C[C@]1(C)O)CO4)OC(=O)C)OC(=O)C)C(C)C)(C)OC(=O)C,"The molecule is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle and an oxacycle. It derives from a hexadecanoic acid.",147.0,9.1,"InChI=1S/C42H70O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(46)52-32-23-24-41(8,53-30(6)45)38-35-34(27(2)3)37(49-28(4)43)39(50-29(5)44)42(26-48-42)36(35)31(51-38)25-40(32,7)47/h27,31-32,34-39,47H,9-26H2,1-8H3/t31-,32+,34-,35-,36-,37+,38-,39+,40+,41-,42-/m1/s1","[(1R,2R,3R,4S,5S,6S,7S,8R,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-10,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] hexadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch2][Branch1][=Branch2][C@H1][C@@H1][C@H1][Branch2][Ring2][=C][C@@H1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#Branch2][C@][Branch2][Ring1][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch2][C][C@][Ring1][#C][Branch1][C][C][O][C][O][Ring1][#Branch2][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C]
242486,COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC,"The molecule is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 4'. It has a role as a plant metabolite. It derives from a flavanone.",63.2,2.8,"InChI=1S/C19H20O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-8,10,14H,9H2,1-4H3","5,6,7-trimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=Branch1][=N][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C][O][C][O][C]
42626433,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)OP(=O)(O)O)O)O)O)O)N,The molecule is the 1''-phosphate derivative of ADP-D-ribose. It derives from an ADP-D-ribose. It is a conjugate acid of an ADP-D-ribose 1''-phosphate(4-).,338.0,-7.2,"InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate",[C][=N][C][=Branch2][=Branch1][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Branch1][Branch2][C@@H1][Branch2][Branch1][Ring1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@H1][Branch1][Ring2][O][Ring1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O][N]
9543236,CC(=O)CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,The molecule is an oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid. It has a role as a mouse metabolite. It is a hydroxy fatty acyl-CoA and an oxo-fatty acyl-CoA. It derives from a hexanoyl-CoA and a 3-hydroxy-5-oxohexanoic acid.,426.0,-6.7,"InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-5-oxohexanethioate",[C][C][=Branch1][C][=O][C][C][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
138453915,CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=S)NC4=CC=C(C=C4)Cl,"The molecule is a member of the class of 1,3-benzoxazoles that is 5-methyl-2-phenyl-1,3-benzoxazole which is substituted by a [(4-chlorophenyl)carbamothioyl]nitrilo group at position 5. It is a bacterial glutamate racemase inhibitor. It has a role as an EC 5.1.1.* (racemases acting on amino acids and derivatives) inhibitor. It is a member of 1,3-benzoxazoles, a member of thioureas and a member of monochlorobenzenes.",82.2,5.6,"InChI=1S/C21H16ClN3OS/c1-13-5-10-19-18(11-13)25-20(26-19)14-3-2-4-17(12-14)24-21(27)23-16-8-6-15(22)7-9-16/h2-12H,1H3,(H2,23,24,27)","1-(4-chlorophenyl)-3-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl]
131953077,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCC2=CC=CC=C2)O)O,"The molecule is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 7-phenylhexyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.",169.0,13.7,"InChI=1S/C49H89NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32-37-44(53)50-41(39-58-49-48(57)47(56)46(55)43(38-51)59-49)45(54)42(52)36-31-25-23-24-28-33-40-34-29-27-30-35-40/h27,29-30,34-35,41-43,45-49,51-52,54-57H,2-26,28,31-33,36-39H2,1H3,(H,50,53)/t41-,42+,43+,45-,46-,47-,48+,49-/m0/s1","N-[(2S,3S,4R)-3,4-dihydroxy-11-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]hexacosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O]
56659293,CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4,"The molecule is a fatty acid ester obtained by the formal condensation of egonol with oleic acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It derives from an egonol and an oleic acid. It derives from a hydride of a 1-benzofuran.",67.1,11.8,"InChI=1S/C37H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(38)40-23-18-19-29-24-31-27-33(43-37(31)35(25-29)39-2)30-21-22-32-34(26-30)42-28-41-32/h10-11,21-22,24-27H,3-9,12-20,23,28H2,1-2H3/b11-10-","3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (Z)-octadec-9-enoate",
53462,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,"The molecule is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an amino group at position 2. It has a role as a carcinogenic agent.",56.7,1.5,"InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)","3-methylimidazo[4,5-f]quinolin-2-amine",[C][N][C][=C][Branch1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][C][=C][Ring1][Branch2][N][=C][Ring1][=N][N]
5280906,C/C=C\\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C,"The molecule is a pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. It has a role as a plant metabolite. It is a lactone, a pyrrolizidine alkaloid and a tertiary alcohol. It derives from a senecionan. It is a conjugate base of a senecionine(1+).",76.1,1.1,"InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1","(1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione",
24832659,CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,"The molecule is a diterpene alkaloid with formula C31H43NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite, an analgesic and an antiinfective agent. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a benzoate ester, a tertiary alcohol, a tertiary amino compound and a tetrol. It derives from a hydride of an aconitane.",147.0,-0.7,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1","[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",[C][N][C][C@@][Branch2][=Branch1][Branch2][C@@H1][Branch2][=Branch1][Ring1][C][C@@H1][Branch2][Branch1][N][C@@][C@@H1][Ring1][=Branch1][C@H1][Branch2][Branch1][C][C@@H1][Branch1][=Branch1][C][Ring1][Branch1][Ring1][O][C@@][Branch2][Ring2][Branch1][C@@H1][C@H1][Ring1][Branch2][C][C@@][Branch1][P][C@@H1][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch2][C@H1][Branch1][Branch1][C@@H1][Ring1][P][O][O][C][O][O][O][C][O][C][O][C][O][C]
10409977,C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4 of 4-hydroxybenzyl 3,4-dihydroxybenzoate via a glycosidic linkage. It is isolated from the trunk barks of Amburana cearensis and exhibits antimalarial, neuroprotective, hepatoprotective and antioxidant activities. It has a role as a metabolite, an antimalarial, a neuroprotective agent, a hepatoprotective agent and an antioxidant. It is a member of catechols, a beta-D-glucoside and a benzoate ester.",166.0,0.7,"InChI=1S/C20H22O10/c21-8-15-16(24)17(25)18(26)20(30-15)29-12-4-1-10(2-5-12)9-28-19(27)11-3-6-13(22)14(23)7-11/h1-7,15-18,20-26H,8-9H2/t15-,16-,17+,18-,20-/m1/s1","[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate",[C][=C][C][=Branch2][Ring1][#Branch2][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
6991986,CC(=O)N[C@H](CCSC)C(=O)[O-],The molecule is a D-alpha-amino acid anion resulting from the removal of the proton from the carboxy group of N-acetyl-D-methionine. It is a conjugate base of a N-acetyl-D-methionine. It is an enantiomer of a N-acetyl-L-methionine(1-).,94.5,0.7,"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m1/s1",(2R)-2-acetamido-4-methylsulfanylbutanoate,[C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O-1]
134716637,CC1(CCC=C(C1)[C@H]2CCC(=CC2)C(=O)[O-])C,The molecule is a monocarboxylic acid anion resulting forom the deprotonation of the caroxy group of zealexin A1. The major speciess at pH 7.3. It has a role as a phytoalexin. It is a conjugate base of a zealexin A1.,40.1,4.3,"InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/p-1/t11-/m1/s1","(4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylate",[C][C][Branch2][Ring1][=Branch2][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C@H1][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C]
10726905,CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)C)C,"The molecule is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration. It is a selinene and a member of octahydronaphthalenes.",0.0,5.2,"InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1","(3S,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene",[C][C][=C][C][C][C@][Branch1][P][C@H1][Ring1][=Branch1][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=C][C][C]
54677972,CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,"The molecule is a monocarboxylic acid amide that is piroxicam in which the pyrid-2-yl group is replaced by a 5-methyl-1,2-oxazol-3-yl group. A non-steroidal anti-inflammatory drug, it was withdrawn from the market in the 1980s following its association with cases of Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug and an antirheumatic drug. It is a benzothiazine, a member of isoxazoles and a monocarboxylic acid amide.",121.0,3.0,"InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)","4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide",[C][C][=C][C][=Branch1][Branch1][=N][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][O]
132282134,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O,The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#15-CoA; major species at pH 7.3. It is a conjugate base of an oscr#15-CoA.,459.0,-3.7,"InChI=1S/C37H62N7O21P3S/c1-22-23(45)17-24(46)36(62-22)59-15-10-8-6-4-5-7-9-11-27(48)69-16-14-39-26(47)12-13-40-34(51)31(50)37(2,3)19-61-68(57,58)65-67(55,56)60-18-25-30(64-66(52,53)54)29(49)35(63-25)44-21-43-28-32(38)41-20-42-33(28)44/h9,11,20-25,29-31,35-36,45-46,49-50H,4-8,10,12-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/b11-9+/t22-,23+,24+,25+,29+,30+,31-,35+,36+/m0/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@H1][C@@H1][Branch2][=Branch2][C][C][C@H1][Branch2][Branch2][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O]
4679,COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC,"The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2. It has a role as an anti-ulcer drug, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, a xenobiotic and an environmental contaminant. It is a member of benzimidazoles, a member of pyridines, an aromatic ether, an organofluorine compound and a sulfoxide. It is a conjugate acid of a pantoprazole(1-).",106.0,2.4,"InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)","6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole",[C][O][C][=C][Branch2][Ring2][Branch1][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][O][C]
49866383,C[C@]12CCC/C(=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@H](CO4)CC(C)(C)O)C,"The molecule is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23R stereoisomer). It is less calcemic towards the vitamin D nuclear receptor than 1alpha,25-dihydroxyvitamin D3 in vivo. It is a member of oxolanes and a hydroxycalciol. It derives from a calcitriol.",69.9,3.7,"InChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22-,23+,24+,25+,27+,28+/m1/s1","(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",
444972,C(=C/C(=O)O)\\C(=O)O,The molecule is a butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle. It has a role as a food acidity regulator and a fundamental metabolite. It is a conjugate acid of a fumarate(1-).,74.6,-0.3,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",(E)-but-2-enedioic acid,
138756165,CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,The molecule is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a (9Z)-17-hydroxyoctadec-9-enoate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside.,140.0,4.6,"InChI=1S/C24H44O8/c1-18(31-24-23(30)22(29)21(28)19(17-25)32-24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20(26)27/h2-3,18-19,21-25,28-30H,4-17H2,1H3,(H,26,27)/p-1/b3-2-/t18?,19-,21-,22+,23-,24-/m1/s1","(Z)-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate",
11246488,COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC.Cl,The molecule is a hydrochloride obtained by combining PD-153035 with one equivalent of hydrochloric acid. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a PD-153035(1+).,56.3,,"InChI=1S/C16H14BrN3O2.ClH/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11;/h3-9H,1-2H3,(H,18,19,20);1H","N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride",[C][O][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=N][C][=N][Ring1][#Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Br][O][C].[Cl]
31200,CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],"The molecule is an organic thiophosphate that is O,O-dimethyl O-phenyl phosphorothioate substituted by a methyl group at position 3 and a nitro group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It is an organic thiophosphate and a C-nitro compound. It derives from a 4-nitro-m-cresol.",106.0,3.3,"InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3",dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane,[C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][N+1][=Branch1][C][=O][O-1]
6917929,C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,"The molecule is a ginkgolide in which the pro-R hydrogens at positions 6, 12, and 17 of the 8-tert-butyl-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1,11).0(3,7).0(7,11).0(13,17)]nonadecane-5,15,18-trione ginkgolide skeleton have been replaced by hydroxy groups. It has a role as a neuroprotective agent, a platelet-activating factor receptor antagonist and an antineoplastic agent. It is a diterpene lactone and a ginkgolide.",149.0,-0.4,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20-/m1/s1","(1R,3R,6R,8S,10R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",[C][C@@H1][C][=Branch1][C][=O][O][C@@H1][C@][Ring1][=Branch1][Branch2][Branch1][C][C@@][C][=Branch1][C][=O][O][C@H1][C][Ring1][=Branch1][Branch1][Branch1][C@H1][Ring1][=Branch2][O][C][Branch1][#C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][O][C@H1][Ring1][N][O][Ring2][Ring1][Branch1][O][O]
53477670,C(CC(C(=O)[O-])N)C(CN)O,The molecule is the alpha-amino-acid anion formed by proton loss from the carboxy group of 5-hydroxylysine. It is a conjugate base of a 5-hydroxylysine.,112.0,-3.6,"InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p-1","2,6-diamino-5-hydroxyhexanoate",[C][Branch1][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][Branch1][Ring1][C][N][O]
122391240,COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O,"The molecule is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) having a 6-O-malonyl-beta-D-glucosyl residue attached at the 7-hydroxy position It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a dimethoxyflavone, a dihydroxyflavone, a beta-D-glucoside and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.",228.0,0.5,"InChI=1S/C26H26O15/c1-36-16-3-10(4-17(37-2)22(16)32)14-7-13(28)21-12(27)5-11(6-15(21)40-14)39-26-25(35)24(34)23(33)18(41-26)9-38-20(31)8-19(29)30/h3-7,18,23-27,32-35H,8-9H2,1-2H3,(H,29,30)/t18-,23-,24+,25-,26-/m1/s1","3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid",[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C@H1][C@@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][O][O][O][O]
86289136,C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)NO)OC,The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-N-hydroxy-beta-L-evernosamine(2-); major species at pH 7.3. It is a conjugate base of a dTDP-N-hydroxy-beta-L-evernosamine.,238.0,-3.5,"InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1","[(2R,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate",[C][C@H1][C@@H1][Branch2][Branch1][#C][C@@][Branch2][Branch1][=Branch1][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][Branch1][C][C][N][O][O][C]
6277,CC(=O)[O-].CC(=O)[O-].[Co+2],The molecule is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is acetate. It is a cobalt salt and an acetate salt.,80.3,,"InChI=1S/2C2H4O2.Co/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",cobalt(2+);diacetate,[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[Co+2]
132472357,CC/C=C\\CC(C(/C=C/C=CC=CC=CC(CCCCCC(=O)[O-])O)O)O,"The molecule is a docosanoid anion that is the conjugate base of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid.",101.0,4.1,"InChI=1S/C22H34O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-7,9-10,12,14,17,19-21,23-25H,2,8,11,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4?,7-5?,9-3-,14-10?,17-12+","(14E,19Z)-7,16,17-trihydroxydocosa-8,10,12,14,19-pentaenoate",
9908783,CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N,"The molecule is a member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of quinazolines, a member of 6-aminopurines and a biaryl.",102.0,2.8,"InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)",2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one,[C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][P][N][Branch1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N]
3485262,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],The molecule is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is a broad-spectrum fungicide and bird and animal repellent that is also used to accelerate the vulcanisation of rubber. It has a role as an apoptosis inducer and an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a zinc(2+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.,72.7,,"InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2","zinc;N,N-dimethylcarbamodithioate",[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[Zn+2]
135398643,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,"The molecule is the inosine phosphate that has a triphosphate group at the 5'-position. It is an intermediate in the metabolism of purine. It has a role as a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a purine ribonucleoside 5'-triphosphate and an inosine phosphate. It is a conjugate acid of an ITP(3-) and an ITP(4-).",269.0,-5.1,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1","[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",[C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][=C][N][Ring1][Branch2][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
65732,C1=CC=C(C=C1)[N+]2=C3C=C(C=CC3=NC4=C2C=C(C=C4)N)N.[Cl-],"The molecule is an organic chloride salt having 3,7-diamino-5-phenylphenazin-5-ium as the counterion. It is commonly used for staining Gram negative bacteria red in smears to contrast with the blue Gram positive organisms. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains a 3,7-diamino-5-phenylphenazin-5-ium.",68.8,,"InChI=1S/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H","10-phenylphenazin-10-ium-2,8-diamine;chloride",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N].[Cl-1]
68848,CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C,"The molecule is a member of the class of ergot alkaloids that is known to act on serotonin and dopamine receptors. It has a role as an antiparkinson drug, a dopamine agonist and a serotonergic antagonist. It is an ergot alkaloid and a member of sulfamides. It derives from a hydride of an ergoline.",66.0,1.4,"InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1","(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline",[C][N][C][C@H1][Branch2][Ring1][=Branch2][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][N][Branch1][=N][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C]
21283465,CN1C=C(N=C1)CC(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of 1-methyl-4-imidazoleacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 1-methyl-4-imidazoleacetic acid.",58.0,0.2,"InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)/p-1",2-(1-methylimidazol-4-yl)acetate,[C][N][C][=C][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][O-1]
53344596,C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C(=C3)OC)O)O)O)OC,"The molecule is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a methoxy group at position 6, a hydroxy group at position 7 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of tetralins, a member of catechols and a member of guaiacols.",79.2,4.1,"InChI=1S/C20H24O5/c1-10-5-12-7-17(24-3)15(21)9-14(12)19(11(10)2)13-6-16(22)20(23)18(8-13)25-4/h6-11,19,21-23H,5H2,1-4H3/t10-,11-,19-/m0/s1","5-[(1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol",[C][C@H1][C][C][=C][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][O][O][O][C]
53477637,C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C,The molecule is a steroidal acyl-CoA(4-) resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a chenodeoxycholoyl-CoA.,441.0,-0.8,"InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@H1][Branch2][#Branch1][=C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C]
40490621,CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-],"The molecule is a 17,18-EETeTr(1-) in which the epoxy group has (17R,18S)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(R),18(S)-EETeTr.",52.7,5.4,"InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m0/s1","(5Z,8Z,11Z,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoate",
25229567,C1CN(CCC1C(=O)ON2C(=O)CCC2=O)S(=O)(=O)C3=CC=CC=C3C4=C5C=CC(=[N+]6CC7=CC=CC=C7C6)C=C5OC8=C4C=CC(=C8)N9CC1=CC=CC=C1C9.[Cl-],The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY21 succinimidyl ester(1+).,125.0,,"InChI=1S/C45H39N4O7S.ClH/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47;/h1-16,23-24,29H,17-22,25-28H2;1H/q+1;/p-1","(2,5-dioxopyrrolidin-1-yl) 1-[2-[3-(1,3-dihydroisoindol-2-ium-2-ylidene)-6-(1,3-dihydroisoindol-2-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carboxylate;chloride",[C][C][N][Branch2][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][=C][=N+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring1][#C][O][C][=C][Ring2][Ring1][Ring1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2].[Cl-1]
11268094,C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3F)F,"The molecule is a member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of piperidines, a member of pyrazoles, a secondary carboxamide and a difluorobenzene.",98.9,1.5,"InChI=1S/C16H17F2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)","4-[(2,6-difluorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide",[C][C][N][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=N][N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][F][F]
90657233,C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(C(C)(C)OC)(O)O)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)C(C)(C)OC,"The molecule is a carotenoid ether that is spirilloxanthin carrying an oxo group at position 2 as well as two hydroxy group, both at position 2'. It is a carotenoid ether, a carotenone, a carotenol and a ketone hydrate. It derives from a spirilloxanthin.",76.0,11.2,"InChI=1S/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+","(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30,30-dihydroxy-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-one",
47965,CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O,"The molecule is a cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefadroxil(1-).",158.0,-2.1,"InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1","(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",[C][C][=C][Branch2][Ring2][=Branch1][N][C@@H1][Branch2][Ring1][N][C@@H1][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][S][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O]
145944422,C(CCCS)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)OCCN)O)O)O)O)O)O)O)N,"The molecule is a linear tetrasaccharide derivative consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.",405.0,-10.8,"InChI=1S/C32H61N2O23PS/c33-5-7-50-58(46,47)51-12-16-20(39)23(42)26(45)31(55-16)57-28-24(43)18(37)13(9-35)52-32(28)49-11-15-19(38)22(41)25(44)30(54-15)56-27-14(10-36)53-29(17(34)21(27)40)48-6-3-1-2-4-8-59/h13-32,35-45,59H,1-12,33-34H2,(H,46,47)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+/m1/s1","2-aminoethyl [(2R,3S,4S,5S,6R)-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-(6-sulfanylhexoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate",[C][Branch1][Branch1][C][C][C][S][C][C][O][C@H1][C@@H1][Branch2][Branch2][C][C@H1][Branch2][#Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@@H1][C@H1][Branch2][=Branch1][O][C@H1][Branch2][=Branch1][=Branch1][C@@H1][Branch2][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][O][O][O][O][O][O][N]
1549438,C[C@H](C(=O)N[C@H](CO)C(=O)[O-])[NH3+],The molecule is zwitterionic form of D-alanyl-D-serine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It is a tautomer of a D-alanyl-D-serine.,117.0,-3.7,"InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1",(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-3-hydroxypropanoate,[C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][NH3+1]
70697829,C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,"The molecule is a steroid saponin that is (5alpha,6alpha,22R,25S)-6,22,26-trihydroxyfurostan-3-one in which the hydroxy group at position 6 has been converted into the beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnoside derivative, while that at position 26 has been converted to its beta-D-glucoside. Torvoside H is a natural product found in the fruit of Solanum torvum which shows antiviral activity against herpes simplex virus type 1. It has a role as a metabolite and an antiviral agent. It is a steroid saponin, a disaccharide derivative, a cyclic hemiketal, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid.",284.0,0.0,"InChI=1S/C45H74O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-21,23-42,46,48-56H,7-17H2,1-6H3/t18-,19-,20-,21+,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+/m0/s1","(1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one",[C][C@H1][C@H1][C@H1][Branch2][=Branch1][=C][C][C@@H1][C@@][Ring1][Branch1][Branch2][=Branch1][Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C@@H1][Branch1][P][C@@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][O][C@H1][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][N][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][O][C@@][Ring2][Ring2][N][Branch2][Ring1][=C][C][C][C@H1][Branch1][C][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
169137,C1=CC=C2C(=C1)C(=O)C(=O)C(=O)C2=O,"The molecule is a member of the class of tetralins that is tetralin in which oxo groups replace the hydrogens at positions 1, 2, 3, and 4. It is a member of tetralins and an aromatic ketone.",68.3,0.8,InChI=1S/C10H4O4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H,"naphthalene-1,2,3,4-tetrone",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][#Branch2][=O]
92097,C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C,"The molecule is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15. It has a role as a metabolite. It is a pentacyclic triterpenoid and a secondary alcohol.",20.2,9.3,"InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1","(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol",[C][C@][C][C][C][Branch2][Branch1][Ring2][C][C@H1][Ring1][=Branch1][C@@][Branch2][Ring2][O][C][C][C@@H1][C@][Branch2][Ring2][Ring1][C][C][C@@H1][Branch2][Ring1][N][C][Branch2][Ring1][Ring2][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][#Branch2][Branch1][=Branch2][C][Ring1][=C][=C][C][Ring2][Ring1][=Branch1][C][Branch1][C][C][C][O][C][C][Branch1][C][C][C]
460602,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,The molecule is a lysophosphatidylcholine 16:0 in which a hexadecanoyl (palmitoyl) group is attached to the glycero moiety at position 1. It has a role as a mouse metabolite. It is a lysophosphatidylcholine 16:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.,105.0,5.6,"InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1",[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O]
117,C1=NC(=C(N1)C(=O)O)N,The molecule is an imidazole-4-carboxylic acid compound having an amino substituent at the 5-position. It is an imidazole-4-carboxylic acid and an aminoimidazole.,92.0,0.1,"InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)",4-amino-1H-imidazole-5-carboxylic acid,[C][=N][C][=Branch1][N][=C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][O][N]
10404741,CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C3)C=CO4)O,"The molecule is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound and a polyphenol.",79.9,5.2,"InChI=1S/C20H16O5/c1-4-20(2,3)12-9-13(21)19-14(16(12)23)15(22)11-6-5-10-7-8-24-17(10)18(11)25-19/h4-9,21,23H,1H2,2-3H3","7,10-dihydroxy-8-(2-methylbut-3-en-2-yl)furo[3,2-c]xanthen-6-one",[C][C][Branch1][C][C][Branch1][Ring1][C][=C][C][=C][C][=Branch2][Ring1][P][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][=Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=C][O][Ring1][#Branch1][O]
11481776,C[C@H]1CC[C@@]2([C@H]1C[C@@H](CCC2=C)C(=C)C)OO,"The molecule is a guaiane sesquiterpenoid that is guaia-10(15),11-diene substituted by a alpha-hydroperoxy group at position 1. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a guaiane sesquiterpenoid and a peroxol.",29.5,3.7,"InChI=1S/C15H24O2/c1-10(2)13-6-5-12(4)15(17-16)8-7-11(3)14(15)9-13/h11,13-14,16H,1,4-9H2,2-3H3/t11-,13+,14-,15+/m0/s1","(3S,3aS,5R,8aS)-8a-hydroperoxy-3-methyl-8-methylidene-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene",[C][C@H1][C][C][C@@][Branch2][Ring1][Ring1][C@H1][Ring1][Branch1][C][C@@H1][Branch1][#Branch1][C][C][C][Ring1][#Branch1][=C][C][=Branch1][C][=C][C][O][O]
11170991,CC(=O)C(=O)[C@H](CO)O,"The molecule is pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4. It has a role as an Escherichia coli metabolite. It is an alpha-diketone and a secondary alpha-hydroxy ketone.",74.6,-1.7,"InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1","(4S)-4,5-dihydroxypentane-2,3-dione",[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][O]
9109155,CC1=C(SC2=NC=NC(=C12)N[C@@H]3CCN(C3)CC4=CC=CC=C4)C,"The molecule is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has R configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (S)-Fasnall.",69.3,4.4,"InChI=1S/C19H22N4S/c1-13-14(2)24-19-17(13)18(20-12-21-19)22-16-8-9-23(11-16)10-15-6-4-3-5-7-15/h3-7,12,16H,8-11H2,1-2H3,(H,20,21,22)/t16-/m1/s1","N-[(3R)-1-benzylpyrrolidin-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine",[C][C][=C][Branch2][Ring1][P][S][C][=N][C][=N][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][N][C@@H1][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
24900162,CC(=CC(=O)C1=C(C2=C(N1)C=C(C=C2)OC)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C,"The molecule is an indole alkaloid that is tryprostatin A substituted by an oxo substituent at position 18. Isolated from Aspergillus sydowii, it exhibits cytotoxicity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an indole alkaloid, a member of indoles, a pyrrolopyrazine, a dipeptide, an aromatic ether, an enone and an aromatic ketone. It derives from a brevianamide F.",91.5,2.9,"InChI=1S/C22H25N3O4/c1-12(2)9-19(26)20-15(14-7-6-13(29-3)10-16(14)23-20)11-17-22(28)25-8-4-5-18(25)21(27)24-17/h6-7,9-10,17-18,23H,4-5,8,11H2,1-3H3,(H,24,27)/t17-,18-/m0/s1","(3S,8aS)-3-[[6-methoxy-2-(3-methylbut-2-enoyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione",[C][C][=Branch2][Ring2][S][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][C]
86311107,C1C(=O)C2=C(C=C(C=C2O[C@]1(C3=CC=C(C=C3)O)O)O)O,"The molecule is a 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one that has (R) configuration. It has a role as a plant metabolite. It derives from a (R)-naringenin. It is an enantiomer of a (2S)-2-hydroxynaringenin.",107.0,1.6,"InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)7-12(19)14-11(18)5-10(17)6-13(14)21-15/h1-6,16-18,20H,7H2/t15-/m1/s1","(2R)-2,5,7-trihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one",[C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=N][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][O][C@][Ring1][O][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O]
91768,CC(C)[C@H](C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl,"The molecule is the (2R) diastereomers of fluvalinate. A synthetic pyrethroid insecticide, it is used to control varroa mites in honey bee colonies. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide.",71.4,7.7,"InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1",[cyano-(3-phenoxyphenyl)methyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate,[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][Cl]
439524,CC(C)C[C@H](C(=O)O)N,The molecule is the D-enantiomer of leucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is a leucine and a D-alpha-amino acid. It is a conjugate base of a D-leucinium. It is a conjugate acid of a D-leucinate. It is an enantiomer of a L-leucine. It is a tautomer of a D-leucine zwitterion.,63.3,-1.5,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",(2R)-2-amino-4-methylpentanoic acid,[C][C][Branch1][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
45480539,C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N,The molecule is a polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups (PBD entry:1NGX). It has a role as an epitope.,118.0,1.7,"InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1",(2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-2-amine,[C][C@@H1][Branch2][Branch1][#Branch1][C][O][C][C@@H1][Branch1][C][C][O][C][C@@H1][Branch1][C][C][O][C][C@H1][Branch1][C][C][O][C][C@H1][Branch1][C][C][O][C][C@@H1][Branch1][C][C][O][C][C@@H1][Branch1][C][C][O][C][C@@H1][Branch1][C][C][O][C][C@H1][Branch1][C][C][O][C][C][O][C][N]
168356,C(CC(=O)N)CC(=O)O,The molecule is a dicarboxylic acid monoamide that is formally derived from glutaric acid by conversion of one of the two carboxylic acid groups to the corresponding amide. It derives from a glutaric acid. It is a conjugate acid of a glutaramate.,80.4,-0.9,"InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)",5-amino-5-oxopentanoic acid,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]
119219,C1=CC(=C(C=C1CC=O)O)O,"The molecule is a phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of catechols, an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.",57.5,0.4,"InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2","2-(3,4-dihydroxyphenyl)acetaldehyde",[C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][C][C][=O][O][O]
10313378,CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O,The molecule is a thioribose consisting of D-ribofuranose in which the hydroxy group at position 3 is replaced by a methylthio group. It is a thioribose and a methyl sulfide. It derives from a D-ribose.,95.2,-1.2,"InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1","(3R,4S,5S)-5-(methylsulfanylmethyl)oxolane-2,3,4-triol",[C][S][C][C@@H1][C@H1][Branch1][N][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][Branch1][O][O][O]
5215,C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N,"The molecule is a sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antimicrobial agent, an antiinfective agent, a coccidiostat, an antiprotozoal drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide. It is a conjugate acid of a sulfadiazinate.",106.0,-0.1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",4-amino-N-pyrimidin-2-ylbenzenesulfonamide,[C][=C][N][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]
16091519,C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O)O)O,"The molecule is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 2. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a phenylethanoid, a member of catechols, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester.",186.0,0.7,"InChI=1S/C22H26O11/c23-10-17-19(29)20(30)21(33-18(28)9-12-2-4-14(25)16(27)8-12)22(32-17)31-6-5-11-1-3-13(24)15(26)7-11/h1-4,7-8,17,19-27,29-30H,5-6,9-10H2/t17-,19-,20+,21-,22-/m1/s1","[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate",[C][=C][C][=Branch2][Branch1][Branch1][=C][Branch2][Ring2][S][C][=C][Ring1][=Branch1][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O]
9998041,O[Mn](=O)(=O)[O-],The molecule is a manganese oxoanion that consists of manganic acid where one of the two OH groups has been deprotonated. It is a manganese oxoanion and a monovalent inorganic anion. It is a conjugate base of a manganic acid. It is a conjugate acid of a manganate.,77.4,,InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1,hydroxy-oxido-dioxomanganese,[O][Mn][=Branch1][C][=O][=Branch1][C][=O][O-1]
135514797,COC1=CC(=NC(=C1)C2=CC=CC=N2)/C=N/O,"The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is an aldoxime, an aromatic ether, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.",67.6,1.5,"InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3/b14-8+",(NE)-N-[(4-methoxy-6-pyridin-2-ylpyridin-2-yl)methylidene]hydroxylamine,[C][O][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][/C][=N][/O]
102571769,CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO,The molecule is a HPETE anion that is the conjugate base of 15-HPETE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 15-HPETE.,69.6,5.8,"InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+","(5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate",
74563,CCCC(=O)C(=O)O,The molecule is an oxopentanoic acid carrying an oxo group at position 2. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and an oxopentanoic acid. It is a conjugate acid of a 2-oxopentanoate.,54.4,0.5,"InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)",2-oxopentanoic acid,[C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
15047965,CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O,"The molecule is a methyl-branched fatty acid that is tetracosanoic acid (lignoceric acid) substituted by a methyl group at position 22. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid.",37.3,11.7,"InChI=1S/C25H50O2/c1-3-24(2)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25(26)27/h24H,3-23H2,1-2H3,(H,26,27)",22-methyltetracosanoic acid,[C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
122391323,C(CC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+],The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(chloromethyl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(chloromethyl)glutathione.,191.0,-2.2,"InChI=1S/C11H18ClN3O6S/c12-5-22-4-7(10(19)14-3-9(17)18)15-8(16)2-1-6(13)11(20)21/h6-7H,1-5,13H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1",(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(chloromethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoate,[C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][S][C][Cl][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
21597700,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC=C,"The molecule is an alkapentaene that is henicos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite and a lipoxygenase inhibitor.",0.0,8.1,"InChI=1S/C21H34/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,11-14,17-20H,1,4-10,15-16,21H2,2H3/b13-11-,14-12-,19-17-,20-18-","(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaene",
36573,CC1=CC(=O)NS(=O)(=O)O1,"The molecule is a sulfamate ester that is 1,2,3-oxathiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 6. It has a role as a xenobiotic, an environmental contaminant and a sweetening agent. It is a sulfamate ester, an organonitrogen heterocyclic compound, an oxacycle and an organic heteromonocyclic compound.",80.8,-0.3,"InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)","6-methyl-2,2-dioxooxathiazin-4-one",[C][C][=C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][Ring1][=Branch2]
132472336,CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](/C=C\\CCCC(=O)[O-])O)O,"The molecule is a dihydroxydocosahexaenoate that is the conjugate base of resolvin D5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a resolvin D5.",80.6,4.7,"InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/p-1/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/t20-,21+/m0/s1","(5Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate",
151927,C[N+](C)(C)CCP(=O)(O)O,The molecule is a quaternary ammonium ion where three methyl groups and one 2-phosphoethyl group are attached to the nitrogen. It has a role as a mouse metabolite. It derives from a phosphonic acid.,57.5,-1.5,"InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",trimethyl(2-phosphonoethyl)azanium,[C][N+1][Branch1][C][C][Branch1][C][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O]
4643312,C(C(C(=O)[O-])O)O,"The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of glyceric acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a fundamental metabolite. It is a member of glycerates and a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a glyceric acid.",80.6,-0.9,"InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1","2,3-dihydroxypropanoate",[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O]
25240371,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as linoleoyl. It has a role as a mouse metabolite. It is a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from a linoleic acid and an oleic acid.",78.9,21.7,"InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,54H,4-15,17-18,20-24,31-53H2,1-3H3/b19-16-,28-25-,29-26-,30-27-/t54-/m0/s1","[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate",
440961,CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O,The molecule is a UDP-N-acetyl-D-mannosaminouronate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosaminouronate(3-).,318.0,-6.4,"InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1","(2S,3S,4R,5S,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dihydroxyoxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch2][=Branch1][C][C@@H1][Branch2][Branch1][=N][C@H1][Branch2][Branch1][Ring2][O][C@@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][C][=Branch1][C][=O][O][O][O]
452110,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,The molecule is a phosphatidylcholine 32:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl). A synthetic phospholipid used in liposomes and lipid bilayers to study biological membranes. It is also a major constituent of pulmonary surfactants. It has a role as a surfactant and a mouse metabolite. It is a phosphatidylcholine 32:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.,111.0,13.5,"InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1","[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
58177710,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O,The molecule is a lysophosphatidylethanolamine zwitterion 16:0 obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a lysophosphatidylethanolamine zwitterion 16:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine.,133.0,4.6,"InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1",2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][NH3+1][O]
195103,CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H](C(=O)O)N)NC(=O)C)O)O)O,The molecule is the L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.,317.0,-8.7,"InChI=1S/C22H37N3O16/c1-7(27)24-13-10(29)3-22(21(36)37,41-18(13)15(31)11(30)4-26)39-6-12-16(32)17(33)14(25-8(2)28)20(40-12)38-5-9(23)19(34)35/h9-18,20,26,29-33H,3-6,23H2,1-2H3,(H,24,27)(H,25,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,20-,22+/m0/s1","(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2-amino-2-carboxyethoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][C][C][C@@][Branch1][#C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C@@H1][C@@H1][Branch2][Ring1][P][C@@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N][C][=Branch1][C][=O][C][O][O][O]
86291590,CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)[N-]S(=O)(=O)C)N4C=CC(=O)NC4=O.[Na+],"The molecule is an organic sodium salt having dasabuvir(1-) as the counterion; used (in the form of the hydrate) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir(1-).",102.0,,"InChI=1S/C26H26N3O5S.Na/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18;/h6-15H,1-5H3,(H,27,30,31);/q-1;+1","sodium;[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O].[Na+1]
5311051,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)F)C,"The molecule is a 3-oxo-Delta(1),Delta(4)-steroid that is 16beta-methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug and a SMO receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone.",74.6,2.5,"InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1","(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",[C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch2][Ring1][P][C@][Ring1][O][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C][C@@][Ring1][#C][Branch1][=C][C@][Ring2][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][O][C][O][F][C]
53359463,COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3[C@H](O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O,"The molecule is a lignan that is pinoresinol attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roost of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a furofuran, a lignan, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a pinoresinol.",177.0,0.2,"InChI=1S/C26H32O12/c1-33-16-7-11(3-5-14(16)28)23-13-10-35-24(12-4-6-15(29)17(8-12)34-2)19(13)25(37-23)38-26-22(32)21(31)20(30)18(9-27)36-26/h3-8,13,18-32H,9-10H2,1-2H3/t13-,18+,19-,20+,21-,22+,23+,24-,25+,26-/m0/s1","(2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",[C][O][C][=C][Branch2][Branch1][#C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][C@H1][C][O][C@H1][Branch2][Ring1][S][C@H1][Ring1][Branch1][C@H1][Branch1][Ring2][O][Ring1][Branch2][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O]
2266,C(CCCC(=O)O)CCCC(=O)O,"The molecule is an alpha,omega-dicarboxylic acid that is heptane substituted at positions 1 and 7 by carboxy groups. It has a role as an antibacterial agent, an antineoplastic agent, a dermatologic drug and a plant metabolite. It is a conjugate acid of an azelaate(2-) and an azelaate.",74.6,1.6,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",nonanedioic acid,[C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][=Branch1][C][=O][O]
53481753,CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC,"The molecule is a phosphatidylcholine O-44:3 in which the alkyl and acyl groups specified at positions 1 and 2 are docosyl and (10Z,13Z,16Z)-docosatrienoyl respectively. It is a phosphatidylcholine O-44:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (10Z,13Z,16Z)-docosatrienoic acid.",94.1,18.0,"InChI=1S/C52H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,51H,6-14,16,18-20,22,24-26,28,30-50H2,1-5H3/b17-15-,23-21-,29-27-/t51-/m1/s1","[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-docosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
24820759,C1=C(C=C(C2(C1[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-],"The molecule is a sprioketal resulting from the formal condensation of the 2'- and 3'- hydroxy groups of ATP with picric acid. It has a role as an antagonist. It is a C-nitro compound and a spiroketal. It derives from an ATP, a picric acid and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of a TNP-ATP(5-).",395.0,-4.8,"InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,8?,11-,12-,15-,16?/m1/s1","[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",[C][=C][Branch2][=Branch1][S][C][=C][Branch2][=Branch1][=Branch1][C][Branch1][=Branch2][C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][C@@H1][C@H1][Branch2][Ring1][O][O][C@H1][Branch1][#Branch1][C@@H1][Ring1][Branch1][O][Ring1][N][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1]
65070,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,"The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a deoxyuridine phosphate. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dUTP(3-).",239.0,-5.5,"InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1","[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",[C][C@@H1][Branch2][Ring2][=C][C@H1][Branch1][P][O][C@H1][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
9547164,CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as myristoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate(2-).",119.0,12.0,"InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/b17-16-/t33-/m1/s1",[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (Z)-octadec-9-enoate,
91474,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C,"The molecule is a cholestanoid that consists of cholesterol bearing an oxo substituent at position 7. It has a role as a neuroprotective agent. It is a 3beta-sterol, a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.",37.3,7.5,"InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1","(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one",[C][C@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][N][C][C][C@H1][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
18954,C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+],The molecule is a citrate salt in which all three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has a role as a food emulsifier and a buffer. It is an ammonium salt and a citrate salt.,144.0,,"InChI=1S/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3","triazanium;2-hydroxypropane-1,2,3-tricarboxylate",[C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O].[NH4+1].[NH4+1].[NH4+1]
71339995,C(CCCCCCCCCCCCCCCO)CCCCCCCCCCCCCCC(=O)O,The molecule is an omega-hydroxy fatty acid that is hentriacontanoic acid (a C31 acid) substituted by a hydroxy group at position 31.,57.5,12.3,"InChI=1S/C31H62O3/c32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h32H,1-30H2,(H,33,34)",31-hydroxyhentriacontanoic acid,[C][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
78093979,CC1C(CC(C(O1)OC(C)CCCCCCCCC(=O)O)O)O,The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (10R)-10-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (10R)-10-hydroxyundecanoic acid. It is a conjugate acid of an ascr#18(1-).,96.2,2.6,"InChI=1S/C17H32O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h12-15,17-19H,3-11H2,1-2H3,(H,20,21)","10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundecanoic acid",[C][C][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
11435803,CC(C)CCCCCCC/C=C/C(=O)O,"The molecule is an alpha,beta-unsaturated monocarboxylic acid that is trans-dodec-2-enoic acid in which one of the hydrogens at position 11 has been replaced by a methyl group. It is a methyl-branched fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid.",37.3,5.1,"InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15)/b11-9+",(E)-11-methyldodec-2-enoic acid,[C][C][Branch1][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
122164864,CSCC/C(=C/C(=O)O)/C(=O)O,The molecule is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of a 2-(2-methylthio)ethylmaleate(2-).,99.9,0.5,"InChI=1S/C7H10O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4-",(Z)-2-(2-methylsulfanylethyl)but-2-enedioic acid,[C][S][C][C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O][/C][=Branch1][C][=O][O]
91856437,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O)O)O)O)O,The molecule is a disaccharide consisting of beta-D-galactopyranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. It derives from a D-galactopyranose and a beta-D-galactose.,190.0,-4.2,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12+/m1/s1","(3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol",[C][Branch2][Ring2][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][O][O][O][O][O]
32014,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O,"The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP bearing an additional bromo substituent at position 8 on the adenine ring. An activator of cyclic AMP-dependent protein kinase, but resistant to degradation by cyclic AMP phosphodiesterase. It has a role as a protein kinase agonist and an antidepressant. It is a 3',5'-cyclic purine nucleotide, an organobromine compound and an adenyl ribonucleotide. It derives from a 3',5'-cyclic AMP.",155.0,-1.5,"InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1","(4aR,6R,7R,7aS)-6-(6-amino-8-bromopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol",[C][C@@H1][C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][N][=C][Ring1][=Branch2][Br][N][O][O][P][=Branch1][C][=O][Branch1][Branch1][O][Ring2][Ring1][=Branch1][O]
21114947,C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-],The molecule is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-fructose 6-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a keto-D-fructose 6-phosphate.,170.0,-4.5,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1","[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate",[C][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
9338,C1=CC(=C(C(=C1)O)C(=O)O)O,"The molecule is a dihydroxybenzoic acid having the two hydroxy groups at the C-2 and C-6 positions. It has a role as a metabolite. It is a conjugate acid of a 2,6-dihydroxybenzoate.",77.8,2.2,"InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)","2,6-dihydroxybenzoic acid",[C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][O]
7310978,C(=C\\C(=O)[O-])\\C=C/C(=O)[O-],"The molecule is a muconate that is the conjugate base of (2Z,4Z)-5-carboxypenta-2,4-dienoate. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a (2Z,4Z)-5-carboxypenta-2,4-dienoate.",80.3,1.5,"InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2-","(2Z,4Z)-hexa-2,4-dienedioate",
10198228,B([C@@H]1CCCN1C(=O)[C@@H]2CCCN2)(O)O,"The molecule is an N-acylpyrrolidine obtained by formal condenstion of the carboxy group of L-proline and the secondary amino group of (R)-pyrrolidine-2-carboxylic acid. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a member of boronic acids, a N-acylpyrrolidine and a L-proline derivative.",72.8,,"InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1",[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid,[B][Branch2][Ring1][Ring1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][Branch1][C][O][O]
70697892,C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O[C@H]3[C@@H]([C@@](CO3)(C)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@H]4O[C@@H]5[C@H]([C@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(C[C@H]([C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)C)O)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)O)O)O)O)O,"The molecule is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.",531.0,-4.1,"InChI=1S/C69H112O34/c1-27-37(78)41(82)44(85)54(94-27)97-45-34(77)21-91-56(49(45)101-59-51(86)63(5,22-71)25-92-59)98-47-42(83)38(79)28(2)95-57(47)99-46-39(80)33(76)20-90-55(46)103-61(88)68-14-12-62(3,4)16-30(68)29-10-11-36-64(6)17-32(75)53(65(7,23-72)50(64)31(74)18-67(36,9)66(29,8)13-15-68)102-58-48(43(84)40(81)35(19-70)96-58)100-60-52(87)69(89,24-73)26-93-60/h10,27-28,30-60,70-87,89H,11-26H2,1-9H3/t27-,28-,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-,44+,45-,46+,47+,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,63-,64+,65-,66+,67+,68-,69+/m0/s1","[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-5-hydroxy-3-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",[C][C@H1][C@@H1][Branch2][=C][O][C@H1][Branch2][=C][=Branch1][C@H1][Branch2][=N][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][=N][Ring2][C][O][C@H1][Branch2][Ring1][=Branch1][C@@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][=N][C@@][Branch1][Branch1][C][O][Ring1][Branch1][Branch1][C][C][C][O][O][O][C@@H1][C@@H1][Branch2][O][C][C@H1][Branch2][#Branch2][=N][C@@H1][Branch2][#Branch2][Branch2][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=Branch2][=N][C@H1][Branch2][=Branch2][Branch2][C][O][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@][C][C][C@@][Branch2][Branch2][=Branch1][C][=Branch2][=Branch1][P][=C][C][C@H1][C@][Ring1][=Branch1][Branch2][=Branch1][#Branch1][C][C@H1][Branch2][Branch1][P][C@@H1][C@@][Ring1][=Branch1][Branch2][Branch1][=Branch2][C][C@@H1][Branch2][Branch1][Ring1][C@@H1][Branch1][=Branch2][C@@][Ring1][=Branch1][Branch1][C][C][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch1][=N][C@][Branch1][Branch1][C][O][Ring1][Branch1][Branch1][Ring1][C][O][O][O][O][C][O][C][C@@H1][Ring2][Ring2][=C][C][C][Branch1][=Branch1][C][C][Ring2][Branch1][C][Branch1][C][C][C][C][O][O][C][O][O][O][O][O][O]
86290020,CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC,"The molecule is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z)-hexadecadienoyl and linoleoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Daphnia pulex metabolite. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.",152.0,10.3,"InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3/b13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1","[(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate",
56951724,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is an organophosphate oxoanion that is the trianion of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.",535.0,9.1,"InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1","(2S,3S,4R,5R,6R)-6-[(2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[oxido-[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate",
9909190,CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C#CC4=CC=CC=C4)C,"The molecule is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It has a role as a retinoic acid receptor antagonist. It is a member of benzoic acids, a stilbenoid, a member of dihydronaphthalenes and an acetylenic compound.",37.3,7.2,"InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+","4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid",[C][C][Branch2][Ring2][=C][C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
10343437,CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)O)C)C)(C)C)C,"The molecule is the 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia. It has a role as an animal metabolite.",72.8,6.3,"InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1","[(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate",[C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][C@][Branch2][Ring2][P][C][C][C][C][Branch2][Ring2][=Branch1][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][#Branch2][Branch2][Ring1][#Branch2][C@H1][C@][Ring1][=C][Branch2][Ring1][C][C@H1][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][O][C][C][Branch1][C][C][C][C]
91972197,CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,"The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy, phosphate and diphosphate OH groups of lipid A-core 1-diphosphate. It is a conjugate base of a lipid A-core 1-diphosphate.",1520.0,2.0,"InChI=1S/C162H293N2O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)231-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)239-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)230-107(183)67-61-55-49-43-36-30-24-18-12-6)149(226-84-102-117(191)141(238-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(234-102)255-261(223,224)256-260(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)237-104(140(142)252-257(211,212)213)86-229-161(159(207)208)74-98(249-162(160(209)210)73-91(174)113(187)135(250-162)94(177)77-167)139(138(251-161)96(179)79-169)244-156-131(205)144(147(253-258(214,215)216)136(242-156)95(178)78-168)247-157-132(206)145(148(254-259(217,218)219)137(243-157)97(180)82-225-152-127(201)121(195)124(198)133(240-152)92(175)75-165)246-155-130(204)143(118(192)103(236-155)85-227-151-126(200)119(193)114(188)99(80-170)232-151)245-158-146(123(197)115(189)100(81-171)233-158)248-154-129(203)120(194)116(190)101(235-154)83-228-153-128(202)122(196)125(199)134(241-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H,223,224)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-11/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3S,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-5-phosphonatooxyoxan-2-yl]oxy-3-hydroxy-5-phosphonatooxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-[oxido(phosphonatooxy)phosphoryl]oxyoxan-2-yl]methoxy]-3-phosphonatooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch3][Ring1][=Branch2][=N][C@@H1][Branch3][Ring1][Ring2][#Branch1][O][C@@H1][Branch1][=N][C@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][O][C@@][Branch3][Ring1][C][O][C][C@H1][Branch2][S][#Branch1][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][C@@H1][C@H1][Branch2][=C][P][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C@@H1][C@H1][Branch2][N][=C][C@H1][Branch2][Branch1][Branch1][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch2][Ring1][=N][C][O][C@@H1][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C@@H1][C@@H1][Branch2][Branch2][#C][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@@H1][Branch2][Ring2][=N][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][O][O][O][O][O][O][O][O][C@@][Branch2][Ring1][=Branch1][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][O][C][C@@H1][C@H1][Branch2][=Branch1][#Branch2][C@@H1][Branch2][Ring2][P][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
70679030,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O,The molecule is a trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.,300.0,-6.2,"InChI=1S/C18H32O18S/c1-4-7(20)9(22)11(24)17(32-4)36-15-13(26)16(27)33-6(3-31-37(28,29)30)14(15)35-18-12(25)10(23)8(21)5(2-19)34-18/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11-,12+,13+,14+,15+,16?,17-,18-/m0/s1","[(2R,3R,4R,5R)-5,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate",[C][C@H1][C@H1][Branch2][=Branch1][Ring1][C@H1][Branch2][Branch1][=C][C@@H1][Branch2][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][#Branch2][O][C][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O]
5462148,CSCCC(=O)/C(=C/OP(=O)(O)O)/O,"The molecule is a hydroxyalkyl phosphate, an oxoalkyl phosphate, an aliphatic sulfide and a methyl sulfide. It is a conjugate acid of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-). It is a tautomer of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate.",129.0,-1.0,"InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-",[(Z)-2-hydroxy-5-methylsulfanyl-3-oxopent-1-enyl] dihydrogen phosphate,[C][S][C][C][C][=Branch1][C][=O][/C][=Branch1][O][=C][/O][P][=Branch1][C][=O][Branch1][C][O][O][/O]
10648,C1CC(C2=CC=CC=C2C1)C3=NCCN3.Cl,"The molecule is the hydrochloride salt of tetryzoline. It is used as a nasal decongestant. It has a role as a sympathomimetic agent, a vasoconstrictor agent and a nasal decongestant. It contains a tetryzoline(1+).",24.4,,"InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H","2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride",[C][C][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=N][C][C][N][Ring1][Branch1].[Cl]
101597,C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O.Cl,"The molecule is the hydrochloride salt of cycrimine. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as a muscarinic antagonist and an antiparkinson drug. It contains a cycrimine.",23.5,,"InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H",1-cyclopentyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochloride,[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O].[Cl]
129626727,CCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyoctanoic acid. It is a conjugate acid of a 2-hydroxyoctanoyl-CoA(4-).,409.0,-3.4,"InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-8-17(37)28(42)58-12-11-31-19(38)9-10-32-26(41)23(40)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-22(53-55(43,44)45)21(39)27(52-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,37,39-40H,4-14H2,1-3H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17?,18-,21-,22-,23+,27-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-hydroxyoctanethioate",[C][C][C][C][C][C][C][Branch2][#Branch1][N][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
3168,C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F,"The molecule is an organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It has a role as an antiemetic, a dopaminergic antagonist, a first generation antipsychotic and an anaesthesia adjuvant. It is a member of benzimidazoles, an organofluorine compound and an aromatic ketone.",52.6,3.5,"InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)","3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one",[C][C][N][Branch2][Ring1][Ring2][C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F]
24865464,CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC,"The molecule is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.",231.0,10.3,"InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h35-37,40-48,51-56H,3-34H2,1-2H3/t35-,36-,37-,40-,41+,42+,43+,44-,45-,46-,47-/m1/s1","[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][S][C][O][C@H1][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
160883,CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C,"The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (2R,4S,5S,7s)-9-butyl-7-hydroxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an epoxide, a quaternary ammonium ion and a tropane alkaloid.",59.1,2.6,"InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1","[(1S,2S,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate",[C][C][C][C][N+1][Branch2][Ring2][Ring1][C@@H1][C][C][Branch1][N][C][C@H1][Ring1][=Branch1][C@H1][C@@H1][Ring1][#Branch1][O][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
73981,[OH-].[OH-].[Mg+2],The molecule is a magnesium hydroxide in which the magnesium atom is bound to two hydroxide groups. It has a role as an antacid and a flame retardant.,2.0,,InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2,magnesium;dihydroxide,[OH1-1].[OH1-1].[Mg+2]
90659193,CSCCCCCC[C@@H](C(=O)[O-])N(O)O,"The molecule is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytetrahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-tetrahomomethionine.",109.0,-0.1,"InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1",(2S)-2-(dihydroxyamino)-8-methylsulfanyloctanoate,[C][S][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][C][O][O]
46173730,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a polyprenyl glucosyl phosphate in which an alpha-D-galactosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of an alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate(2-).",192.0,15.8,"InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58+,59+,60-,61-/m1/s1","[hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate",
51402819,C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,"The molecule is a quercetin O-glycoside that is quercetin attached to a beta-D-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-D-fucoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside. It derives from a beta-D-fucose.",186.0,0.9,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21+/m1/s1","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",[C][C@@H1][C@@H1][Branch2][Branch1][Branch2][C@@H1][Branch2][Branch1][Ring1][C@H1][Branch2][Ring2][=C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O]
76965883,CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(C[C@@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F,The molecule is an organosulfonate salt obtained by combining equimolar amounts of (R)-tosufloxacin and 4-toluenesulfonic acid. It is an organosulfonate salt and a (R)-tosufloxacin(1+). It is an enantiomer of a (S)-tosufloxacin tosylate.,163.0,,"InChI=1S/C19H15F3N4O3.C7H8O3S/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10)/t10-;/m1./s1","7-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][C][N][Branch1][=Branch1][C][C@@H1][Ring1][Branch1][N][C][=C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][C][=O][C][=Branch2][Ring1][=Branch2][=C][N][Branch1][#Branch1][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][C][=Branch1][C][=O][O][F]
21594148,C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)CO)O,"The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 19 and 24 (the 3beta,19alpha stereoisomer). It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a sapogenin, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an oleanolic acid. It derives from a hydride of an oleanane.",98.0,5.5,"InChI=1S/C30H48O5/c1-25(2)13-15-30(24(34)35)16-14-28(5)18(22(30)23(25)33)7-8-20-26(3)11-10-21(32)27(4,17-31)19(26)9-12-29(20,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23+,26+,27-,28-,29-,30+/m1/s1","(1S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",[C][C@][C][C][C@@H1][Branch2][Branch1][=C][C@][Branch2][Branch1][Branch1][C@@H1][Ring1][=Branch1][C][C][C@@][Branch2][Ring2][O][C@@H1][Ring1][#Branch2][C][C][=C][C@][Ring1][=Branch1][Branch2][Ring1][=C][C][C][C@@][Branch2][Ring1][Ring1][C@H1][Ring1][=Branch1][C@@H1][Branch1][N][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][O][O]
5281645,C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"The molecule is a C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has a role as a plant metabolite. It is a member of xanthones, a C-glycosyl compound and a polyphenol.",177.0,0.0,"InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1","1,3,7-trihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one",[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch2][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
16617,CCCCCC(=O)OCCC(C)C,The molecule is a fatty acid ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol). It has a role as a metabolite and a fragrance. It derives from an isoamylol.,26.3,3.7,"InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3",3-methylbutyl hexanoate,[C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C]
49852308,C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O,The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of 2'-deoxyuridine 5'-triphosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUTP. It is a conjugate acid of a dUTP(4-).,247.0,-5.7,"InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1","[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate",[C][C@@H1][Branch2][Ring2][=C][C@H1][Branch1][P][O][C@H1][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O-1][O]
91666421,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).",138.0,19.6,"InChI=1S/C61H108NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-59(63)62-54-55-69-72(66,67)70-57-58(71-61(65)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)56-68-60(64)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-33,39,42,58H,4-15,17-18,20-24,29,34-38,40-41,43-57H2,1-3H3,(H,62,63)(H,66,67)/b19-16-,28-25-,30-26-,31-27-,33-32-,42-39-/t58-/m1/s1","[(2R)-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate",
1730593,CN(C)CN1C(=O)/C(=C\\C2=CC=C(C=C2)OC)/SC1=O,"The molecule is a member of the class of thiazolidinones that is 3-[(dimethylamino)methyl]-1,3-thiazolidine-2,4-dione bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, a tertiary amino compound, an aromatic ether and an olefinic compound.",75.2,2.5,"InChI=1S/C14H16N2O3S/c1-15(2)9-16-13(17)12(20-14(16)18)8-10-4-6-11(19-3)7-5-10/h4-8H,9H2,1-3H3/b12-8+","(5E)-3-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione",
91856787,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O)O)O)O)O)O)O)O)O)O)O,"The molecule is a trisaccharide consisting of alpha-D-glucopyranose, alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-alpha-D-Galp.",269.0,-6.9,"InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1","(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol",[C][Branch2][=Branch1][Branch1][C@@H1][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@@H1][Branch2][Ring2][#Branch1][C@@H1][Branch2][Ring2][C][C@H1][Branch2][Ring1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O][O][O][O][O][O][O]
62999,C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.Cl,"The molecule is the anhydrous form of the monohydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin.",72.9,,"InChI=1S/C17H18FN3O3.ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;/h7-10,19H,1-6H2,(H,23,24);1H",1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride,[C][C][C][Ring1][Ring1][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][N][C][C][Ring1][=Branch1][F][C][=Branch1][C][=O][O].[Cl]
93486,CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=NC(=CC=C2)OC,"The molecule is a monothiocarbamic ester that is carbamic acid in which the oxygen of the oxo group is replaced by sulfur, the hydrogens attached to the nitrogen are replaced by methyl and 6-methoxypyridin-2-yl groups, and the hydrogen of the hydroxy group is replaced by a p-tert-butylphenyl group. It has fungicidal and herbicidal activity and is used in paddy rice and turf production. It has a role as a sterol biosynthesis inhibitor, a herbicide and an antifungal agrochemical. It is a member of pyridines, an aromatic ether and a monothiocarbamic ester.",66.7,5.2,"InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3",O-(3-tert-butylphenyl) N-(6-methoxypyridin-2-yl)-N-methylcarbamothioate,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=S][N][Branch1][C][C][C][=N][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C]
53262337,CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O,The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.,66.8,40.2,"InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82-,83-,84-/m1/s1","(2R)-2-[(1R)-1-hydroxy-18-[(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]hexacosanoic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][C@@H1][Branch2][=Branch1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][O][C][=Branch1][C][=O][O]
70697754,C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@]5([C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O,"The molecule is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 5 (the 2alpha,3beta stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a triol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an ursane.",98.0,4.9,"InChI=1S/C30H48O5/c1-17-10-11-29(24(33)34)14-12-26(5)19(22(29)18(17)2)8-9-21-27(26,6)13-15-30(35)25(3,4)23(32)20(31)16-28(21,30)7/h8,17-18,20-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22+,23+,26-,27-,28-,29+,30-/m1/s1","(1S,2R,4aS,6aS,6aS,6bR,8aS,10R,11R,12aR,14bS)-8a,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",[C][C@@H1][C][C][C@@][Branch2][Branch1][N][C][C][C@@][Branch2][Branch1][Branch1][C][=Branch2][Ring2][Branch2][=C][C][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][=C][C][C][C@@][Branch2][Ring1][#Branch1][C@@][Ring1][=Branch1][Branch1][P][C][C@H1][Branch1][N][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][O][C][O][C][C@@H1][Ring2][Ring1][=Branch2][C@H1][Ring2][Ring1][=N][C][C][C][=Branch1][C][=O][O]
11953795,C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S,The molecule is a thiol and a S-substituted dihydrolipoamide. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite.,124.0,0.7,"InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)",4-(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl-4-oxobutanoic acid,[C][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#C][C][C][S][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][S]
146672896,C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O,The molecule is this compound is not the conjugated base of CHEBI:59414 as the reducing end of of the sugar moiety is different,250.0,-3.1,"InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/p-1/t7-,8+,10+,11+,13+,14+,15+,19?/m0/s1","(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate",[C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][#C][O][C][Branch1][#Branch2][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][O][O]
56926207,CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H](C5=C4C(=CC=C5)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O,"The molecule is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a steroid saponin, a beta-D-glucoside, a delta-lactone, a 1-hydroxy steroid, a 6alpha-hydroxy steroid and a monosaccharide derivative.",166.0,2.8,"InChI=1S/C33H46O10/c1-15-17(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)21-7-8-22-20-12-24(36)19-5-4-6-23(35)27(19)18(20)9-10-33(21,22)3/h4-6,16,18,20-22,24-26,28-30,32,34-39H,7-14H2,1-3H3/t16-,18-,20+,21+,22-,24-,25+,26+,28+,29-,30+,32+,33+/m0/s1","(2R)-2-[(1S)-1-[(6S,8S,9S,13S,14S,17R)-1,6-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one",[C][C][=C][Branch2][Ring2][P][C][C@@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][=O][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C@@H1][Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][O][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
65977,CC(=O)NCCC[C@@H](C(=O)O)NC(=O)C,The molecule is an N-acetyl-L-amino acid that is L-ornithine carrying two acetyl substituents at positions N-2 and N-5. It is a N-acetyl-L-amino acid and a L-ornithine derivative. It is a conjugate acid of a bisorcic(1-).,95.5,-1.7,"InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1","(2S)-2,5-diacetamidopentanoic acid",[C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C]
552086,CC(C)(CC(CC(Cl)(Cl)Cl)Br)C1OCCO1,"The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 4-bromo-6,6,6-trichloro-2-methyl-2-hexanyl group. It is a dioxolane, a cyclic acetal, an organobromine compound and an organochlorine compound. It derives from a hydride of a 1,3-dioxolane.",18.5,4.4,"InChI=1S/C10H16BrCl3O2/c1-9(2,8-15-3-4-16-8)5-7(11)6-10(12,13)14/h7-8H,3-6H2,1-2H3","2-(4-bromo-6,6,6-trichloro-2-methylhexan-2-yl)-1,3-dioxolane",[C][C][Branch1][C][C][Branch1][#C][C][C][Branch1][#Branch2][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl][Br][C][O][C][C][O][Ring1][Branch1]
132472338,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)[O-])O,"The molecule is a hydroxydocosahexaenoate that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid.",60.4,6.1,"InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-13,15,18,21,23H,2,5,8,11,14,16-17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,13-12-,18-15+","(8E,10Z,13Z,16Z,19Z)-7-hydroxydocosa-8,10,13,16,19-pentaenoate",
53262360,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](COP(=O)(O)O)C(=O)O)O)O)O)O,The molecule is a carboxyalkyl phosphate consisting of D-glyceric acid having an alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position It is an alpha-D-glucoside and a carboxyalkyl phosphate. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-).,203.0,-4.2,"InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7-,9-/m1/s1","(2R)-3-phosphonooxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid",[C][Branch2][Ring2][#Branch2][C@@H1][C@H1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O][O][O][O][O]
54684684,C1=CC2=C(C(=C1)[O-])NC(=CC2=O)C(=O)O,"The molecule is a quinolinemonocarboxylate that is the conjugate base of xanthurenic acid, obtained by deprotonation of the carboxy group. It has a role as an animal metabolite. It is a conjugate base of a xanthurenic acid.",89.5,1.6,"InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1",2-carboxy-4-oxo-1H-quinolin-8-olate,[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O-1][N][C][=Branch1][=Branch1][=C][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][O]
5281603,COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O,"The molecule is a dimethoxyflavone that is the 3,6-dimethyl ether derivative of quercetagetin. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a quercetagetin.",126.0,2.5,"InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one",[C][O][C][=C][Branch2][Ring2][Branch1][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][Ring1][=Branch2][=O][O][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O]
135515530,C1CC1CO/N=C(/C2=C(C=CC(=C2F)F)C(F)(F)F)\\NC(=O)CC3=CC=CC=C3,"The molecule is a member of the class of (trifluoromethyl)benzenes that is 2,3-difluoro-6-(trifluoromethyl)benzenecarboxamidine in which the hydrogen attached to the imino nitrogen is replaced by a cyclopropylmethoxy group while one of the hydrogens attached to the other nitrogen is replaced by a phenylacetyl group. It is used as a fungicide for the control of powdery mildew in cereal crops as well as in apple and pear orchards. It has a role as an antifungal agrochemical. It is a carboxamidine, an oxime O-ether, a member of (trifluoromethyl)benzenes, a difluorobenzene and an amide fungicide.",50.7,5.0,"InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)","N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]-2-phenylacetamide",
22298950,CCCCCCCCCCCC[C@@H](C(=O)[O-])O,"The molecule is a (2S)-2-hydroxy fatty acid anion that is the conjugate base of (2S)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a (2S)-2-hydroxy monocarboxylic acid anion and a 2-hydroxymyristate. It is a conjugate base of a (2S)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2R)-2-hydroxytetradecanoate.",60.4,5.9,"InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1",(2S)-2-hydroxytetradecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
91849816,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O,"The molecule is a polysaccharide with molecular formula C129H211N9O97S consisting of NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal3S(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc. It is a polysaccharide, a member of N-acetylneuraminic acids and a polysaccharide sulfate.",1660.0,-35.6,"InChI=1S/C129H211N9O97S/c1-30-68(167)84(183)86(185)116(205-30)203-29-58-99(78(177)62(110(192)206-58)133-34(5)155)220-113-65(136-37(8)158)81(180)94(51(22-147)213-113)221-117-88(187)103(226-123-109(87(186)98(55(26-151)216-123)219-112-64(135-36(7)157)80(179)97(52(23-148)212-112)225-121-92(191)107(235-236(199,200)201)76(175)49(20-145)210-121)228-115-67(138-39(10)160)83(182)96(54(25-150)215-115)224-120-91(190)106(75(174)48(19-144)209-120)234-129(126(197)198)13-42(163)61(132-33(4)154)102(231-129)71(170)45(166)16-141)77(176)57(217-117)28-204-122-108(227-114-66(137-38(9)159)82(181)95(53(24-149)214-114)223-119-90(189)105(74(173)47(18-143)208-119)233-128(125(195)196)12-41(162)60(131-32(3)153)101(230-128)70(169)44(165)15-140)85(184)72(171)56(218-122)27-202-111-63(134-35(6)156)79(178)93(50(21-146)211-111)222-118-89(188)104(73(172)46(17-142)207-118)232-127(124(193)194)11-40(161)59(130-31(2)152)100(229-127)69(168)43(164)14-139/h30,40-123,139-151,161-192H,11-29H2,1-10H3,(H,130,152)(H,131,153)(H,132,154)(H,133,155)(H,134,156)(H,135,157)(H,136,158)(H,137,159)(H,138,160)(H,193,194)(H,195,196)(H,197,198)(H,199,200,201)/t30-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103-,104-,105-,106-,107-,108-,109-,110?,111+,112-,113-,114-,115-,116+,117-,118-,119-,120-,121-,122-,123+,127-,128-,129-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C@H1][C@H1][Branch3][Ring1][#C][=N][C@H1][Branch3][Ring1][#C][#Branch1][C@@H1][Branch3][Ring1][=C][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch3][Ring1][N][Ring1][C@H1][Branch3][Ring1][O][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch3][Ring1][#Branch2][#Branch2][C@H1][Branch2][#C][#Branch2][C@@H1][Branch2][#C][Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][Branch2][=N][C@H1][Branch2][Branch2][Branch2][C@@H1][Branch2][Branch2][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch2][=Branch1][S][C@H1][Branch2][=Branch1][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][N][C][=Branch1][C][=O][C][O][O][O][C@H1][C@@H1][Branch2][=Branch1][S][C@H1][Branch2][=Branch1][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][N][C][=Branch1][C][=O][C][O][O][C@@H1][C@H1][Branch2][=Branch1][N][C@H1][Branch2][=Branch1][#Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][N][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch2][=Branch1][S][C@H1][Branch2][=Branch1][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
7654,CC(=O)OCCC1=CC=CC=C1,The molecule is the acetate ester of 2-phenylethanol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 2-phenylethanol.,26.3,2.3,"InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3",2-phenylethyl acetate,[C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
70697777,CCCCCCC/C=C/C12O[C@@H]3C4C5C(O5)(C(C6(CC(=CC6C4(O1)C(C([C@@]3(O2)C(=C)C)OC(=O)/C=C/C7=CC=CC=C7)C)C)O)O)CO,"The molecule is a diterpenoid isolated from the leaves of Daphne mucronata and exhibits anti-tumour and anti-metastatic activities. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diterpenoid, an organic heterohexacyclic compound, an epoxide, a cinnamate ester, a triol and a bridged compound. It derives from a trans-cinnamic acid.",127.0,6.0,"InChI=1S/C39H50O9/c1-6-7-8-9-10-11-15-20-37-46-33-30-32-36(23-40,45-32)34(42)35(43)22-25(4)21-28(35)39(30,48-37)26(5)31(38(33,47-37)24(2)3)44-29(41)19-18-27-16-13-12-14-17-27/h12-21,26,28,30-34,40,42-43H,2,6-11,22-23H2,1,3-5H3/b19-18+,20-15+/t26?,28?,30?,31?,32?,33-,34?,35?,36?,37?,38+,39?/m1/s1","[(12R,16S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(E)-non-1-enyl]-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (E)-3-phenylprop-2-enoate",[C][C][C][C][C][C][C][/C][=C][/C][O][C@@H1][C][C][C][Branch1][Ring2][O][Ring1][Ring1][Branch2][=Branch1][C][C][Branch2][Branch1][=N][C][Branch2][Branch1][Branch2][C][C][=Branch2][Branch1][C][=C][C][Ring1][Branch1][C][Ring1][O][Branch1][Ring2][O][Ring1][#C][C][Branch2][Ring1][P][C][Branch1][#C][C@@][Ring1][S][Branch1][Branch1][O][Ring2][Ring1][Ring1][C][=Branch1][C][=C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][O][C][O]
6441048,C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OC,"The molecule is a neolignan that is 5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran carrying additional 3,4-dimethoxyphenyl, methyl and methoxy substituents at positions 2, 3 and 7 respectively. It has a role as a plant metabolite and a fungal metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a ring assembly, an olefinic compound and a neolignan.",36.9,4.7,"InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1","(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran",[C][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch2][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C]
73416432,CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl,The molecule is the monohydrate form of dextrobupivacaine hydrochloride. It contains a dextrobupivacaine hydrochloride (anhydrous). It is an enantiomer of a levobupivacaine hydrochloride hydrate.,33.3,,"InChI=1S/C18H28N2O.ClH.H2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H;1H2/t16-;;/m1../s1","(2R)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrate;hydrochloride",[C][C][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][C][C].[O].[Cl]
54751688,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)N)O)O)N,The molecule is a purine ribonucleoside 5'-monophosphate that is AMP in which one of the phosphate OH groups substituted by a carbamoyl group It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a carbamoyl adenylate(1-).,218.0,-3.5,"InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] carbamate",[C][=N][C][=Branch2][Ring2][#C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring1][O][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][N][O][O][N]
2825766,CC1([C@@H](N[C@H](S1)CNC(=O)CC2=CC=CC=C2)C(=O)O)C,The molecule is a thiazolidinemonocarboxylic acid resulting from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin. It has a role as an epitope. It derives from a benzylpenicillin.,104.0,-0.7,"InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)/t12-,13+/m1/s1","(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid",[C][C][Branch2][Ring1][S][C@@H1][Branch2][Ring1][#Branch1][N][C@H1][Branch1][Ring2][S][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C]
299577,C1CN2CN3CN1CN(C2)S3(=O)=O,"The molecule is a polycyclic cage that is the S,S-dioxide of 9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane. It is a polycyclic cage and a member of sulfamides.",55.5,-0.8,InChI=1S/C6H12N4O2S/c11-13(12)9-3-7-1-2-8(5-9)6-10(13)4-7/h1-6H2,"9lambda6-thia-1,3,6,8-tetrazatricyclo[4.3.1.13,8]undecane 9,9-dioxide",[C][C][N][C][N][C][N][Ring1][#Branch1][C][N][Branch1][Ring2][C][Ring1][Branch2][S][Ring1][#Branch1][=Branch1][C][=O][=O]
54758613,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O,The molecule is an organosulfate oxoanion resulting from the removal of a proton from the sulfate group of N-acetyl-beta-D-galactosamine 6-sulfate. It is a conjugate base of a N-acetyl-beta-D-galactosamine 6-sulfate.,174.0,-3.6,"InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-1/t4-,5-,6+,7-,8-/m1/s1","[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl sulfate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O]
101062652,CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C,"The molecule is an abietane diterpenoid with formula C20H26O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.",51.2,3.4,"InChI=1S/C20H26O3/c1-11(2)13-10-14(21)17-12(18(13)23)6-7-15-19(3,4)16(22)8-9-20(15,17)5/h10-11,15H,6-9H2,1-5H3/t15-,20-/m0/s1","(4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione",[C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][C@@H1][C@@][Ring1][Branch2][Branch1][=C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C]
3536595,CC1=CC(=C(C(=C1CC2=[NH+]CCN2)C)O)C(C)(C)C,The molecule is a carboxamidinium ion resulting from the protonation of the carboxamidine group of oxymetazoline. It is the major species at pH 7.3. It is a conjugate acid of an oxymetazoline.,46.2,2.9,"InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)/p+1","6-tert-butyl-3-(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)-2,4-dimethylphenol",[C][C][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][S][C][=Branch1][N][=C][Ring1][=Branch1][C][C][=NH1+1][C][C][N][Ring1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C]
440310,C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O,"The molecule is a 2-hydroxy monocarboxylic acid that is lactic acid substituted by a 4-hydroxy-3,5-diiodophenyl group at position 3. It is an organoiodine compound, a member of phenols and a 2-hydroxy monocarboxylic acid. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(4-hydroxy-3,5-diiodophenyl)lactate.",77.8,2.1,"InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)","2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid",[C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][O][I][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
53239747,CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CSC=N4)NC(=O)CN,"The molecule is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.",792.0,-16.0,"InChI=1S/C71H109N19O28S/c1-34-8-6-9-37(22-34)23-45(85-53(97)27-76-61(106)35(2)81-67(112)46(84-50(94)26-74)24-38-32-119-33-80-38)68(113)87-41(13-12-39(25-73)117-71-60(105)59(104)58(103)48(31-91)118-71)63(108)78-29-51(95)82-43(15-18-55(99)100)65(110)86-42(14-17-49(75)93)64(109)79-30-54(98)90-21-7-11-47(90)69(114)88-40(10-4-5-20-72)62(107)77-28-52(96)83-44(16-19-56(101)102)66(111)89-57(36(3)92)70(115)116/h6,8-9,22,32-33,35-36,39-48,57-60,71,91-92,103-105H,4-5,7,10-21,23-31,72-74H2,1-3H3,(H2,75,93)(H,76,106)(H,77,107)(H,78,108)(H,79,109)(H,81,112)(H,82,95)(H,83,96)(H,84,94)(H,85,97)(H,86,110)(H,87,113)(H,88,114)(H,89,111)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1","(4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(3-methylphenyl)propanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid",[C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch2][#Branch2][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=C][C][C][C@H1][Branch1][Ring1][C][N][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][N]
86289328,CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC,The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as myristoyl. It is a triacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid.,78.9,21.2,"InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3/b26-24-,27-25-/t50-/m0/s1",[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate,
20434161,C1=CC=C(C(=C1)N)OS(=O)(=O)[O-],"The molecule is a phenylsulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-aminophenyl hydrogen sulfate.",101.0,0.2,"InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1",(2-aminophenyl) sulfate,[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
3086674,COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[123I],"The molecule is an azabicycloalkane that is ecgonine methyl ester in which the N-methyl group is replaced by 3-fluoropropyl and the 3beta-hydroxy group is replaced by 4-((123)I)iodophenyl. Used for the imaging of dopamine transporters in the brain of adult patients with potential Parkinsonian Syndromes. It has a role as a radioactive imaging agent and a radiopharmaceutical. It is an azabicycloalkane, an organofluorine compound and a methyl ester. It derives from an ecgonine.",29.5,4.0,"InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4","methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate",[C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C@H1][Branch1][Branch2][N][Ring1][Branch1][C][C][C][F][C][C@@H1][Ring1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][123I]
903,CC(=O)NCCC1=CNC2=C1C=C(C=C2)O,"The molecule is an N-acylserotonin resulting from the formal condensation of the primary amino group of serotonin with the carboxy group of acetic acid. It has a role as a human metabolite, a mouse metabolite, an antioxidant and a tropomyosin-related kinase B receptor agonist. It is a member of acetamides, a member of phenols and a N-acylserotonin.",65.099,0.5,"InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)",N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide,[C][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]
10914066,C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)O,"The molecule is a monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has a role as a Brassica napus metabolite. It is a beta-D-glucoside and a monohydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid.",157.0,-0.8,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1","2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid",[C][=C][C][=Branch2][Ring2][Ring2][=C][Branch2][Ring1][O][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][=Branch1][C][=O][O][O]
10436112,CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)C(=O)C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)/C)/C)C,"The molecule is a class I yanuthone that is yanuthone E in which the secondary hydroxy group has been oxidised to the corresponding ketone. It is the only one of the sixteen yanuthones described up to 2015 to display strong antimicrobial activity. It has a role as an Aspergillus metabolite and an antifungal agent. It is a class I yanuthone, a dicarboxylic acid monoester and a tertiary alcohol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.",131.0,3.8,"InChI=1S/C28H38O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,26,34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)/b19-10+,20-12+/t26-,27?,28+/m1/s1","5-[[(1S,6R)-2,5-dioxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid",[C][C][=Branch2][Branch1][#Branch2][=C][C][C][/C][=Branch2][Branch1][C][=C][/C][C][/C][=Branch2][Ring2][#Branch2][=C][/C][C@][C@H1][Branch1][Ring2][O][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][C][Ring1][Branch2][=O][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][/C][/C][C]
21606527,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O,"The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a dihydroxyflavone and a kaempferol O-glucoside.",245.0,-0.6,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1","5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",[C][C@H1][C@@H1][Branch2][=Branch1][=N][C@H1][Branch2][=Branch1][Branch2][C@H1][Branch2][=Branch1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=Branch2][Branch1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch2][Ring1][=C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O]
91851901,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)CO)O)O,"The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residu joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-GalpNAc-(1->3)-beta-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.",286.0,-5.8,"InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-15(32)10(5-27)38-22(17(19)34)39-18-12(24-7(2)29)20(35)36-9(4-26)14(18)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17-,18-,19+,20-,21-,22+/m1/s1","N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][=C][C@H1][Branch2][Branch1][=Branch2][C@H1][Branch2][Branch1][Ring1][O][C@@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][C][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][O][N][C][=Branch1][C][=O][C][C][O][O][C][O][O][O]
2723698,C1=CC(=S)NC=C1,The molecule is pyridine substituted at C-2 by a sulfanyl group. It has a role as a fluorescence quencher and an allergen. It is a member of pyridines and an aryl thiol.,44.1,-0.1,"InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",1H-pyridine-2-thione,[C][=C][C][=Branch1][C][=S][N][C][=C][Ring1][#Branch1]
173576,C1CCC(CC1)(C2=CC=CC=C2)NCCCCC(=O)O,The molecule is a fatty acid derivative consisting of valeric acid substituted at C-5 with an N-(1-phenylcyclohexyl)amino group. It has a role as a metabolite. It is a fatty acid derivative and a secondary amino compound. It derives from a valeric acid.,49.3,0.8,"InChI=1S/C17H25NO2/c19-16(20)11-5-8-14-18-17(12-6-2-7-13-17)15-9-3-1-4-10-15/h1,3-4,9-10,18H,2,5-8,11-14H2,(H,19,20)",5-[(1-phenylcyclohexyl)amino]pentanoic acid,[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][=Branch1][C][=O][O]
6951009,C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C,"The molecule is an androstanoid with a 5beta-configuration formed by reduction across the C4-C5 double bond of epitestosterone. It has a role as a human xenobiotic metabolite. It is a 17alpha-hydroxy steroid, an androstanoid and a 3-oxo-5beta-steroid.",37.3,3.7,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1","(5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one",[C][C@][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][#Branch2][C@H1][Ring1][=Branch1][C][C][C@H1][Ring1][Branch1][O][C]
7408258,C1C[C@H](NC1)C(=O)N[C@@H](CO)C(=O)O,The molecule is a dipeptide formed from L-proline and L-serine residues. It has a role as a metabolite. It derives from a L-proline and a L-serine.,98.7,-4.8,"InChI=1S/C8H14N2O4/c11-4-6(8(13)14)10-7(12)5-2-1-3-9-5/h5-6,9,11H,1-4H2,(H,10,12)(H,13,14)/t5-,6-/m0/s1",(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid,[C][C][C@H1][Branch1][Branch1][N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
62640,O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Zn+2],The molecule is a hydrate that is the heptahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate.,95.6,,"InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2",zinc;sulfate;heptahydrate,[O].[O].[O].[O].[O].[O].[O].[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Zn+2]
23724874,C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.O.O.O.O.[Na+].[Na+],"The molecule is the tetrahydrate of the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is a hydrate and a one-carbon compound. It contains a clodronic acid disodium salt.",125.0,,"InChI=1S/CH4Cl2O6P2.2Na.4H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;;;/h(H2,4,5,6)(H2,7,8,9);;;4*1H2/q;2*+1;;;;/p-2",disodium;[dichloro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;tetrahydrate,[C][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O-1][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O-1][Branch1][C][Cl][Cl].[O].[O].[O].[O].[Na+1].[Na+1]
92865,C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N,The molecule is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has a role as a human metabolite. It derives from a L-glutamic acid. It is a conjugate acid of a gamma-Glu-Glu(2-).,167.0,-4.3,"InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1",(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]pentanedioic acid,[C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
71728338,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as oleoyl. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 36:2(1-). It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol).",152.0,12.4,"InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40+/m0/s1","[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-dihydroxypropyl] phosphate",
441203,N.N.Cl[Pt+2]Cl,"The molecule is a diamminedichloroplatinum compound in which the two ammine ligands and two chloro ligands are oriented in a cis planar configuration around the central platinum ion. An anticancer drug that interacts with, and forms cross-links between, DNA and proteins, it is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary. Commonly but incorrectly described as an alkylating agent due to its mechanism of action (but it lacks alkyl groups). It has a role as an antineoplastic agent, a photosensitizing agent, a cross-linking reagent, a genotoxin, a nephrotoxin and a mutagen.",2.0,,InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+4/p-2,azane;dichloroplatinum(2+),[N].[N].[Cl][Pt+2][Cl]
6999955,C[C@@H](CCC=C(C)C)CC(=O)O,The molecule is a citronellic acid that has (S)-configuration. It is a conjugate acid of a (S)-citronellate. It is an enantiomer of a (R)-citronellic acid.,37.3,3.0,"InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m0/s1","(3S)-3,7-dimethyloct-6-enoic acid",[C][C@@H1][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
5460107,CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O,The molecule is a prostaglandins I. It derives from a prostaglandin I2. It is a conjugate acid of a 15-dehydro-prostaglandin I2(1-).,83.8,2.8,"InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1","(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid",[C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C@H1][C@@H1][Branch2][Ring1][=Branch1][C][C@H1][C@@H1][Ring1][Branch1][C][/C][=Branch1][#Branch2][=C][/C][C][C][C][=Branch1][C][=O][O][/O][Ring1][N][O]
6857381,C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O,"The molecule is a keto-D-gluconate that is the conjugate base of 2-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a keto-D-gluconate. It derives from a D-gluconate. It is a conjugate base of a 2-dehydro-D-gluconic acid.",138.0,-2.2,"InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1","(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate",[C][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][O][O][O][O]
11947720,CC1=CC(=CC(=C1O)C(=O)O)/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)O,"The molecule is a member of the class of benzoic acids that is 2-hydroxy-3-methyl-5-[(2-sulfophenyl)methyl]benzoic acid in which both of the benzylic hydrogens are replaced by a 3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene group. The trisodium salt is the biological stain 'chromoxane cyanin R'. It has a role as a histological dye. It is a monohydroxybenzoic acid, an arenesulfonic acid and a member of quinomethanes. It is a conjugate acid of a chromoxane cyanin R(3-).",175.0,4.1,"InChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-14-","5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid",
90728,CC(C=O)OC(=O)C,The molecule is an aldehyde that is propanal substituted by an acetoxy group at position 2. It has a role as a metabolite. It is an aldehyde and an acetate ester.,43.4,0.0,"InChI=1S/C5H8O3/c1-4(3-6)8-5(2)7/h3-4H,1-2H3",1-oxopropan-2-yl acetate,[C][C][Branch1][Ring1][C][=O][O][C][=Branch1][C][=O][C]
6917698,CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F,"The molecule is the amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere. It has a role as a serotonergic agonist, an anti-ulcer drug and a gastrointestinal drug. It is a member of piperidines, a member of benzamides, a member of monochlorobenzenes, a substituted aniline, an organofluorine compound and an aromatic ether.",86.0,3.4,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1","4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide",[C][O][C@H1][C][N][Branch2][Ring1][O][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Cl][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F]
129626746,CC(CCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)[O-])O)O,"The molecule is a thromboxane anion that is the conjugate base of 19-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 19-hydroxycarbocyclic thromboxane A2.",89.8,3.2,"InChI=1S/C21H34O5/c1-15(22)7-6-8-17(23)11-12-20-19(16-13-18(14-16)26-20)9-4-2-3-5-10-21(24)25/h2,4,11-12,15-20,22-23H,3,5-10,13-14H2,1H3,(H,24,25)/p-1/b4-2-,12-11+/t15?,16?,17-,18?,19-,20+/m0/s1","(Z)-7-[(3R,4S)-3-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoate",
53481665,CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,The molecule is an N-acylglycine in which the acyl group is specified as tetracosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylglycinate.,66.4,10.8,"InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)27-24-26(29)30/h2-24H2,1H3,(H,27,28)(H,29,30)",2-(tetracosanoylamino)acetic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]
10065952,CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C=CC(=C3C2=O)O)O)OC)O,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 5 and 8, methoxy group at position 1 and a 2-methylbut-3-en-2-yl group at position 4. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones, a polyphenol and an aromatic ether.",96.2,4.4,"InChI=1S/C19H18O6/c1-5-19(2,3)9-8-12(22)17(24-4)14-15(23)13-10(20)6-7-11(21)18(13)25-16(9)14/h5-8,20-22H,1H2,2-4H3","2,5,8-trihydroxy-1-methoxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one",[C][C][Branch1][C][C][Branch1][Ring1][C][=C][C][=C][C][=Branch2][Ring1][=C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][O][C][=C][Branch1][=C][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][O][C][O]
5459389,CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O,The molecule is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It derives from a (R)-2-hydroxylignoceric acid. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-).,221.0,14.5,"InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1","[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][P][C][O][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
91851869,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O,The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-D-glucosamine and a N-acetyl-alpha-D-galactosamine.,207.0,-4.2,"InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16-/m1/s1","N-[(2S,3R,4R,5R,6R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][#C][O][C@@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][#C][O][C][Branch1][#Branch2][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][O][O][C][O][O][O]
71314663,C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C,"The molecule is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of chenodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).",174.0,3.4,"InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1","(2S,3S,4S,5R,6S)-6-[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][C@H1][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C]
9870745,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)N,"The molecule is a ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of an ATP(4-).",288.0,-6.0,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1","[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate",[C][=N][C][=Branch2][Branch1][#Branch2][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O-1][O][O][N]
21126521,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O,The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose resicues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosamine.,198.0,-4.7,"InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9+,10-,11+,12-,13?,14-/m1/s1","N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][S][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
91688,CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl,"The molecule is a 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide. It has a role as an environmental contaminant, a xenobiotic and a fungicide. It is an organochlorine compound and a member of 1,2-thiazoles.",45.6,5.1,"InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3","4,5-dichloro-2-octyl-1,2-thiazol-3-one",[C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][Branch2][=C][Branch1][Ring2][S][Ring1][=Branch1][Cl][Cl]
118796915,C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)[O-])O,The molecule is a monocarboxylic acid anion that is the conjugate base of 19-(4-hydroxyphenyl)nonadecanoic acid; major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoic acid.,60.4,10.3,"InChI=1S/C25H42O3/c26-24-21-19-23(20-22-24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(27)28/h19-22,26H,1-18H2,(H,27,28)/p-1",19-(4-hydroxyphenyl)nonadecanoate,[C][=C][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O]
443453,C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O,The molecule is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A15(2-) (diacid form).,94.8,2.5,"InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1","(1R,2S,3S,4R,8R,9R,12R)-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid",[C][C@][Branch2][Ring2][=Branch2][C][C][C][C@@][Branch2][Ring1][S][C@@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][C@][C@H1][Ring1][Branch1][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=C][C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][O]
25017463,C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/CO)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C,"The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a primary alcohol.",161.0,4.4,"InChI=1S/C36H45BrN4O7/c1-20-14-22(3)48-32(44)18-30(25-10-12-26(43)13-11-25)40-35(46)31(17-28-27-8-6-7-9-29(27)39-33(28)37)41(5)36(47)23(4)38-34(45)21(2)16-24(15-20)19-42/h6-13,15,20-23,30-31,39,42-43H,14,16-19H2,1-5H3,(H,38,45)(H,40,46)/b24-15-/t20-,21+,22+,23+,30-,31-/m1/s1","(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone",
161178,C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4[C@@]3(CCCC4)C,The molecule is a steroid comprising androstane having a C=C double bond at the 16(17)-position. It derives from a hydride of an androstane.,0.0,7.1,"InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1","(8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene",[C][C@][C][C][C@H1][C@H1][Branch1][=Branch2][C@@H1][Ring1][=Branch1][C][C][=C][Ring1][=Branch2][C][C][C][C@@][Ring1][#Branch2][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C]
540,C(#N)O,The molecule is a one-carbon compound and a pseudohalogen oxoacid. It is a conjugate acid of a cyanate. It is a tautomer of an isocyanic acid.,44.0,0.1,InChI=1S/CHNO/c2-1-3/h3H,cyanic acid,[C][#Branch1][C][#N][O]
135563654,[H+].C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC4=CN=CC=C4,The molecule is a singly-charged organic cation obtained by protonation of gevotroline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a gevotroline.,31.9,,"InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2/p+1","8-fluoro-2-(3-pyridin-3-ylpropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydron",[H+1].[C][C][N][Branch2][Ring1][Ring2][C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][C][C][C][=C][N][=C][C][=C][Ring1][=Branch1]
6444206,CC[C@H]1[C@@H](C[C@](O[C@@H]1C)(O)[C@H]([C@H](O)[C@@H]([C@H]2OC(=O)/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C/C=C/[C@@H]2C)[C@H]([C@@H](O)[C@@H]([C@@]3(O[C@@H]([C@H]([C@@H](C3)O[C@@H]4O[C@H]([C@H]([C@H](C4)O)O)C)CC)C)O)C)C)C)C)C)O[C@@H]5O[C@H]([C@H]([C@H](C5)O)O)C,"The molecule is a macrodiolide that is isolated from several bacteria including Streptomyces violaceoniger and other soil actinomycetes. It has a role as a bacterial metabolite, an antifungal agent and an autophagy inhibitor. It is a lactol, a monosaccharide derivative and a macrodiolide.",270.0,7.0,"InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1","(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione",[C][C][C@H1][C@@H1][Branch2][=Branch2][C][C][C@][Branch1][=Branch1][O][C@@H1][Ring1][=Branch1][C][Branch1][C][O][C@H1][Branch2][#Branch1][P][C@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][Branch2][C@H1][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C@@H1][Branch2][=Branch1][=Branch2][C@H1][Branch1][#C][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C@@H1][Ring2][Ring1][C][C][C@H1][Branch2][Branch1][Ring1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch2][C@@][Branch2][Ring2][Branch1][O][C@@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][O][C][C][C][C][O][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][O][C]
9544103,CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC,The molecule is a triacyl-sn-glycerol in which the 1-acyl group is heptadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 53:2.,78.9,22.8,"InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,53H,4-24,27,30-52H2,1-3H3/b28-25-,29-26-/t53-/m1/s1",[(2R)-3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate,
5281701,C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,"The molecule is flavone hydroxylated at positions 3', 4', 5, 5' and 7. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a tricetin(1-).",127.0,1.0,"InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H","5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one",[C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O]
50986200,CC(=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)C,The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 7-methyl-3-oxooct-6-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 7-methyl-3-oxooct-6-enoyl-CoA.,417.0,-4.2,"InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(7-methyl-3-oxooct-6-enoyl)sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][=Branch2][Branch2][Ring2][=C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C]
3034048,C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)SC2=CC=CC=C2,"The molecule is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-2-methyl-3-sulfanylpropanoyl group. The active metabolite of zofenopril. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite and a vasodilator agent. It is a N-acyl-L-amino acid, an aryl sulfide, a thiol and a L-proline derivative. It is a conjugate acid of a zofenoprilat(1-).",83.9,2.6,"InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1","(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid",[C][C@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C@H1][Branch1][#Branch2][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
6101829,CN(C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,"The molecule is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram. It is a conjugate base of a (R)-citalopram(1+). It is an enantiomer of an escitalopram.",36.3,3.2,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1",(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile,[C][N][Branch1][C][C][C][C][C][C@][Branch2][Ring1][Ring1][C][=C][Branch1][Branch1][C][O][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][C][#N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F]
72715827,CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)[O-])C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O,The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin.,211.0,1.2,"InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1","(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-azaniumyl-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate",[C][C][C@][Branch2][=Branch1][Branch1][C][C@@H1][Branch2][Ring2][=C][C][=C][Branch1][=Branch2][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch2][Ring1][=N][=C][C][=Branch1][Branch1][=C][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][Ring1][Branch2][O][C][O][O][C@H1][C][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][NH3+1][O]
135398596,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])[O-])O,The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyguanosine 5'-monophosphate (dGMP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyguanosine 5'-monophosphate.,187.0,-3.1,"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1","[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate",[C][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][=Branch1][O][C@H1][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
57339315,C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)[NH3+])O)O)[NH3+],The molecule is an ammonium ion resulting from the protonation of all three amino groups of 6'-oxoparomamine. The major species at pH 7.3. It is a conjugate acid of a 6'-oxoparomamine.,199.0,-4.9,"InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1","[(1S,2R,3R,4S,5R)-5-azaniumyl-2-[(2S,3R,4R,5S,6S)-3-azaniumyl-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxycyclohexyl]azanium",[C][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][NH3+1][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=O][O][O][NH3+1][O][O][NH3+1]
6993342,C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)[O-],The molecule is an aryl sulfate oxoanion resulting from the deprotonation of the sulfooxy group of 4-nitrophenyl hydrogen sulfate. The major microspecies at pH 7.3. It derives from a 4-nitrophenol. It is a conjugate base of a 4-nitrophenyl hydrogen sulfate.,121.0,1.0,"InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)/p-1",(4-nitrophenyl) sulfate,[C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
11560992,CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)C(C)C,"The molecule is a 3-oxo steroid that is stigmast-4-en-3-one substituted by a hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of a stigmastane.",37.3,8.0,"InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h17-20,23-27,31H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27+,28-,29+/m0/s1","(8S,9S,10R,13S,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",[C][C][C@H1][Branch2][Ring2][N][C][C@H1][Branch2][Ring2][=Branch1][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C][O][C][Branch1][C][C][C]
439230,C[C@@](CCO)(CC(=O)O)O,The molecule is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.,77.8,-1.0,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1","(3R)-3,5-dihydroxy-3-methylpentanoic acid",[C][C@@][Branch1][Ring2][C][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O]
123409,CCCCCCCCCCCCCCCC(=O)OC(CO)CO,The molecule is a 2-monoglyceride where the acyl group is hexadecanoyl (palmitoyl). It has a role as an algal metabolite. It derives from a hexadecanoic acid.,66.8,6.1,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3","1,3-dihydroxypropan-2-yl hexadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O]
44237187,C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)[O-])I)I)CC(C(=O)[O-])[NH3+],"The molecule is conjugate base of thyroxine sulfate having anionic carboxy and sulfate groups and the amino group protonated. It is a 3,3',5-triiodo-L-thyroninate and a phenyl sulfate oxoanion. It is a conjugate base of a thyroxine sulfate.",152.0,2.3,"InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1","2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate",[C][=C][Branch2][Ring2][=Branch2][C][=C][Branch2][Ring2][Ring1][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][O][C][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][I][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][I][I][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
440322,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=O)NC6=O)O)O)O)O)NC(=O)NC2=O,The molecule is a purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. It has a role as a mouse metabolite. It is a purine ribonucleoside 5'-tetraphosphate and a xanthosine 5'-phosphate.,447.0,-9.3,"InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1","[[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate",[C][=N][C][=C][Branch2][#Branch1][#Branch2][N][Ring1][Branch1][C@H1][C@@H1][Branch2][=Branch1][P][C@@H1][Branch2][=Branch1][N][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][O][O][N][C][=Branch1][C][=O][N][C][Ring2][Branch1][Ring2][=O]
44263378,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,The molecule is a bile acid taurine conjugate of ursocholic acid. It has a role as a human metabolite and a rat metabolite. It derives from an ursocholic acid. It is a conjugate acid of a tauroursocholate.,153.0,2.2,"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1","2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid",[C][C@H1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][O][C]
5249538,C1=CC(=CC=C1CC[NH3+])O,The molecule is an ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3. It has a role as a neurotransmitter and a human metabolite. It is a monoamine molecular messenger and an ammonium ion derivative. It is a conjugate acid of a tyramine.,47.9,1.1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1",2-(4-hydroxyphenyl)ethylazanium,[C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][C][C][NH3+1][O]
12312732,C[C@@]12CCCC([C@H]1CCC(=C)[C@H]2CC[C@@](C)(C=C)O)(C)C,The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a tertiary alcohol and a labdane diterpenoid.,20.2,5.7,"InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m1/s1","(3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol",[C][C@@][C][C][C][C][Branch2][Ring1][Branch2][C@H1][Ring1][=Branch1][C][C][C][=Branch1][C][=C][C@H1][Ring1][O][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][=C][O][Branch1][C][C][C]
74839,CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O,"The molecule is the N-acetyl derivative of L-phenylalanine. It has a role as a metabolite. It is a N-acyl-L-phenylalanine, a N-acetyl-L-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-L-phenylalaninate. It is an enantiomer of a N-acetyl-D-phenylalanine.",66.4,0.6,"InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1",(2S)-2-acetamido-3-phenylpropanoic acid,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
444881,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)[NH3+],The molecule is the L-enantiomer of tryptophanium. It has a role as an animal metabolite and a plant metabolite. It is a conjugate acid of a L-tryptophan. It is an enantiomer of a D-tryptophanium.,80.7,-1.1,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m0/s1",[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][NH3+1]
20849232,CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O)O,The molecule is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of lipoxin A4: major species at pH 7.3. It is a hydroxy fatty acid anion and a lipoxin anion. It is a conjugate base of a lipoxin A4.,101.0,3.7,"InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1","(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate",
5312554,CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O,"The molecule is a docosadienoic acid having two cis-double bonds at position 13 and 16 respectively. It has a role as a metabolite. It is a conjugate acid of a (13Z,16Z)-docosadienoate.",37.3,8.0,"InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9-","(13Z,16Z)-docosa-13,16-dienoic acid",
90002174,CC1=C2C(=C(NC2=CC=C1)C(=O)O)C,"The molecule is a member of the class of indolecarboxylic acids that is indole-2-carboxylic acid carrying two methyl substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dimethylindole-2-carboxylate.",53.1,2.6,"InChI=1S/C11H11NO2/c1-6-4-3-5-8-9(6)7(2)10(12-8)11(13)14/h3-5,12H,1-2H3,(H,13,14)","3,4-dimethyl-1H-indole-2-carboxylic acid",[C][C][=C][C][=Branch2][Ring1][C][=C][Branch1][#Branch2][N][C][Ring1][Branch1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C]
104811,CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3.O,"The molecule is a hydrate obtained by combining oxyphenbutazone with one molar equivalent of water. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a gout suppressant, an antipyretic, an antimicrobial agent and an antineoplastic agent. It contains an oxyphenbutazone.",61.8,,"InChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2","4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate",[C][C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[O]
54672239,C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2(CO1)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O,"The molecule is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a benzoate ester, an enone, a member of isochromenes, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.",130.0,2.3,"InChI=1S/C21H20O8/c1-4-5-14-7-12-8-16(24)20(3,19(26)21(12,27)10-28-14)29-18(25)17-11(2)6-13(22)9-15(17)23/h4-9,22-23,27H,10H2,1-3H3/b5-4+/t20-,21-/m1/s1","[(7R,8aS)-8a-hydroxy-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate",[C][/C][=C][/C][=C][C][=C][C][=Branch1][C][=O][C@@][Branch1][#C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][Branch1][C][O][Ring1][N][O][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][O]
6426850,CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C,"The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, an organosulfonic acid, an ether and an aromatic amide.",121.0,0.9,"InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)","2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid",[C][C][=C][S][C][=Branch2][Ring1][O][=C][Ring1][Branch1][N][Branch1][Branch2][C][Branch1][C][C][C][O][C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C]
15011611,CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O,"The molecule is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3, 11 and 14 respectively by oxo, hydroxy and methoxy groups. It is found in Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, an aromatic ether, a cyclic ketone and a carbotricyclic compound.",46.5,4.8,"InChI=1S/C21H30O3/c1-12(2)14-11-15(22)18-13(19(14)24-6)7-8-16-20(3,4)17(23)9-10-21(16,18)5/h11-12,16,22H,7-10H2,1-6H3/t16-,21-/m0/s1","(4aS,10aR)-5-hydroxy-8-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one",[C][C][Branch1][C][C][C][=C][C][=Branch2][Ring1][S][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][C][C@@H1][C@@][Ring1][=Branch2][Branch1][=C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][O]
5288663,C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O,The molecule is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.,253.0,-3.5,"InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)4-8(21)13(26)15(34-18)11(24)7-32-19(17(29)30)5-9(22)12(25)14(33-19)10(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1","(2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxyoxane-2-carboxylic acid",[C][=C][C][O][C@@][Branch2][Branch1][#Branch1][C][C@H1][Branch2][Ring2][P][C@H1][Branch2][Ring2][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch2][Ring1][P][C][O][C@@][Branch2][Ring1][=Branch1][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C][=Branch1][C][=O][O][O][O][O][C][=Branch1][C][=O][O]
78968,C1=COC=CO1,The molecule is an oxacycle that is 4H-pyran in which the methylene group at position 4 is replaced by an oxygen. Non-aromatic.,18.5,0.2,InChI=1S/C4H4O2/c1-2-6-4-3-5-1/h1-4H,"1,4-dioxine",[C][=C][O][C][=C][O][Ring1][=Branch1]
84951,C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O,The molecule is a ketohexose bisphosphate that is D-fructose substituted by phosphate groups at positions 1 and 6. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a D-fructose.,211.0,-5.4,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1","[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate",[C][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
121225506,O.O.O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+],"The molecule is a hydrate that is the tetrahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).",84.3,,InChI=1S/Mo.2Na.4H2O.4O/h;;;4*1H2;;;;/q;2*+1;;;;;;;2*-1,disodium;dioxido(dioxo)molybdenum;tetrahydrate,[O].[O].[O].[O].[O-1][Mo][=Branch1][C][=O][=Branch1][C][=O][O-1].[Na+1].[Na+1]
1229,CC(CC1=CC(=C(C=C1OC)I)OC)N,"The molecule is an organoiodine compound that is amphetamine bearing two methoxy substituents at positions 2 and 5 as well as an iodo substituent at position 4. It is an organoiodine compound, a dimethoxybenzene and a member of amphetamines. It derives from an amphetamine.",44.5,2.5,"InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3","1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine",[C][C][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][I][O][C][N]
3946339,CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=[NH2+],The molecule is an iminium ion obtained by protonation of the imino group of new fuchsin free base. It is a conjugate acid of a new fuchsin free base.,77.6,4.4,"InChI=1S/C22H23N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,23H,24-25H2,1-3H3/p+1","[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium",[C][C][=C][C][=Branch2][Ring1][S][=C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][=C][C][Ring2][Ring1][#Branch1][=NH2+1]
91849027,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)OS(=O)(=O)O,"The molecule is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and an enol.",313.0,-5.0,"InChI=1S/C12H19NO17S2/c14-4-3(13-31(21,22)23)11(20)28-2(1-27-32(24,25)26)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-5,7-8,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,7-,8-,11?,12-/m1/s1","(2R,3R,4R)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid",[C][Branch2][Branch1][Branch2][C@@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C][=Branch1][N][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
135473381,C1=CC=C2N=C\\3C(=C(C(=O)/C3=C/C4=CC=C(C=C4)O)C5=C6C(=NC7=CC=CC=C67)/C(=C\\C8=CC=C(C=C8)O)/C5=O)C2=C1,"The molecule is a ring assembly obtained by 1,1'-coupling of two molecules of (3E)-3-[(4-hydroxyphenyl)methylidene]cyclopenta[b]indol-2(3H)-one. A UV-screening molecule produced by many strains of cyanobacteria. It has a role as a biological pigment, a bacterial metabolite and an ultraviolet filter. It is an organic heterotricyclic compound, a polyphenol, an enone, an organonitrogen heterocyclic compound and a ring assembly.",99.3,5.9,"InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,39-40H/b25-17+,26-18+",(3E)-3-[(4-hydroxyphenyl)methylidene]-1-[(3E)-3-[(4-hydroxyphenyl)methylidene]-2-oxocyclopenta[b]indol-1-yl]cyclopenta[b]indol-2-one,
13926,C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2,"The molecule is a benzoxazine that is 4H-3,1-benzoxazin-4-one substituted by a phenyl group at position 2. It is a postemergence herbicide used for the control of annual weeds in cereal crops, maize, and rice. It has a role as a herbicide.",38.7,2.9,InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H,"2-phenyl-3,1-benzoxazin-4-one",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O]
79129,[C-]#[N+]C1CCCCC1,The molecule is an isocyanide having a cyclohexyl group attached to nitrogen. It is a conjugate base of a cyclohexyl isocyanide(1+).,4.4,1.7,"InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2",isocyanocyclohexane,[C-1][#N+1][C][C][C][C][C][C][Ring1][=Branch1]
67183,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2,"The molecule is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of 1,3-thiazoles.",125.0,-0.1,"InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)","N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1]
138911100,CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)N5CCOCC5)C=C1,"The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine substituted by a 2-[3-(morpholin-4-yl)anilino]pyrimidin-4-yl group at position 3 and an ethoxy group at position 6. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a pyrazolopyridazine and an aromatic ether.",89.7,2.9,"InChI=1S/C22H23N7O2/c1-2-31-21-7-6-20-18(15-24-29(20)27-21)19-8-9-23-22(26-19)25-16-4-3-5-17(14-16)28-10-12-30-13-11-28/h3-9,14-15H,2,10-13H2,1H3,(H,23,25,26)","4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine",[C][C][O][C][=N][N][C][=Branch2][Ring2][Branch1][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=N][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
101788,CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C,The molecule is a 11beta-hydroxy steroid that is progesterone substituted by a beta-hydroxy group at position 11. It has a role as a human metabolite and a mouse metabolite. It derives from a progesterone.,54.4,2.4,"InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1","(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",[C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][O][C]
14464358,C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)C(=O)O,The molecule is a C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid. It is a C20-gibberellin and a tricarboxylic acid. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A25(2-).,112.0,2.4,"InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,14-,18-,19+,20-/m1/s1","(1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid",[C][C@][Branch2][Ring2][N][C][C][C][C@@][Branch2][Ring1][S][C@@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][C@][C@H1][Ring1][Branch1][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=C][C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
37888176,C[C@H](C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O,The molecule is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is an enantiomer of a (S)-vedaprofen.,37.3,5.7,"InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1",(2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid,[C][C@H1][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]
546,C(C(=O)O)P(=O)(O)O,The molecule is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group. It has a role as an antiviral agent and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a monocarboxylic acid and a member of phosphonic acids. It derives from a phosphonic acid and an acetic acid. It is a conjugate acid of a hydrogen phosphonatoacetate(2-).,94.8,-2.0,"InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",2-phosphonoacetic acid,[C][Branch1][=Branch1][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O]
9832350,CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O,"The molecule is a steroid saponin that is sitosterol attached to a 6-O-hexadecanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a fatty acid ester, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a hexadecanoic acid and a sitosterol. It derives from a hydride of a stigmastane.",105.0,15.1,"InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1","[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][C@H1][Branch2][=Branch1][Branch1][C@@H1][Branch2][Branch1][S][C@H1][Branch2][Branch1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C][C][C@@][Branch2][Ring2][N][C@H1][C][C][C@][Branch2][Ring2][Ring2][C@H1][Branch1][N][C@@H1][Ring1][=Branch1][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][C][C@@H1][Ring1][#Branch2][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][C][O][O][O]
18614382,C1CC(=O)CC1C(=O)[O-],"The molecule is a 4-oxo monocarboxylic acid anion that is the conjugate base of 3-oxocyclopentanecarboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxocyclopentanecarboxylic acid.",57.2,0.2,"InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/p-1",3-oxocyclopentane-1-carboxylate,[C][C][C][=Branch1][C][=O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
3090777,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])N,"The molecule is an alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. It is a conjugate base of a tryptophan.",81.9,-0.4,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1",2-amino-3-(1H-indol-3-yl)propanoate,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N]
78350,C(CN)CNCCCNCCCN,"The molecule is a polyazaalkane consisting of a 13-membered straight chain alkane with aza-groups at the 1-, 5-, 9- and 13-positions. It is a polyazaalkane and a tetramine. It is a conjugate base of a 3,3,3-tetraminium(4+).",76.1,-1.4,"InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2","N'-[3-(3-aminopropylamino)propyl]propane-1,3-diamine",[C][Branch1][Ring1][C][N][C][N][C][C][C][N][C][C][C][N]
3768578,CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-],"The molecule is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a menadione sulfonic acid.",99.7,0.2,"InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/p-1","2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate",[C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
448972,COC1=C(C(=C(C(=C1)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N)Cl)OC)OC,"The molecule is a member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of 6-aminopurines, an organofluorine compound, an acetylenic compound, a member of methoxybenzenes and a member of monochlorobenzenes. It derives from an adenine.",97.3,3.5,"InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)","8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine",[C][O][C][=C][Branch2][Ring2][N][C][=Branch2][Ring2][=Branch1][=C][Branch2][Ring1][P][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=N][C][=C][Branch2][Ring1][C][N][=C][Branch1][=N][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][#C][F][N][Cl][O][C][O][C]
121232676,C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6)O,"The molecule is a sesquiterpene alkaloid that is isolated from the stem of Tripterygium regelii. It has a role as a plant metabolite. It is a sesquiterpene alkaloid, a benzoate ester, an organic heterotricyclic compound, an oxacycle, a bridged compound, a tertiary alcohol, a pyridine alkaloid and a dihydroagarofuran sesquiterpenoid. It derives from a nicotinic acid.",121.0,5.2,"InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27-,28-,33+,34+,35+/m1/s1","[(1S,2S,5S,6S,7R,9R,12R)-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate",[C][C@@][Branch2][=Branch1][N][C][C][C@@H1][Branch2][Branch1][=Branch2][C@@][Branch2][Branch1][Ring2][C@][Ring1][=Branch1][C@@H1][Branch2][Ring1][S][C@@H1][Branch2][Ring1][C][C][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][O][Ring1][S][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
12487266,C/C(=C/C=O)/CO,The molecule is an enal that is 3-methylbut-2-enal carrying a hydroxy substituent at position 4 (the Z-geoisomer. It is an enal and a primary allylic alcohol.,37.3,-0.1,"InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2-3,7H,4H2,1H3/b5-2-",(Z)-4-hydroxy-3-methylbut-2-enal,[C][/C][=Branch1][Ring2][=C][/C][=O][/C][O]
45480552,CC(=O)[C@H](COP(=O)([O-])[O-])O,The molecule is the dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate. It is a conjugate base of a (2S)-2-hydroxy-3-oxobutyl phosphate.,110.0,-2.6,"InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1",[(2S)-2-hydroxy-3-oxobutyl] phosphate,[C][C][=Branch1][C][=O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
129659,C1=CC(=CC2=C1C=CC(=O)O2)OS(=O)(=O)O,"The molecule is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a mouse metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone. It is a conjugate acid of an umbelliferone sulfate(1-).",98.3,1.0,"InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)",(2-oxochromen-7-yl) hydrogen sulfate,[C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
40490689,CCCCC[C@@H]([C@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O,"The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate.",80.6,4.9,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-/t18-,19-/m0/s1","(5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosa-5,8,11-trienoate",
18752,COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,"The molecule is a carbamate ester that is methyl carbamate substituted by a (4-aminophenyl)sulfonyl group at the nitrogen atom. A dihydropteroate synthase inhibitor, it is used (normally as the corresponding sodium salt, asulam-sodium) as a herbicide, mainly for killing bracken. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide, a carbamate ester, a substituted aniline and a primary amino compound. It is a conjugate acid of an asulam(1-).",107.0,-0.3,"InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)",methyl N-(4-aminophenyl)sulfonylcarbamate,[C][O][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]
3678,CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2,"The molecule is a tertiary amine having one ethyl and two 3-phenylprop-1-yl groups attached to the nitrogen. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used (particularly as the citrate salt) in the treatment of irritable bowel syndrome. It has a role as an antispasmodic drug. It is a conjugate base of an alverine(1+).",3.2,5.3,"InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3",N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine,[C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
102571757,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O,"The molecule is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.",775.0,-19.2,"InChI=1S/C52H90N2O47P2/c1-11(59)53-21-29(67)40(15(5-57)89-45(21)78)97-46-22(54-12(2)60)30(68)41(16(6-58)92-46)98-51-39(77)43(100-52-44(34(72)24(62)14(4-56)91-52)101-50-37(75)33(71)26(64)20(96-50)10-88-103(82,83)84)28(66)18(95-51)8-86-48-38(76)42(99-49-36(74)31(69)23(61)13(3-55)90-49)27(65)17(93-48)7-85-47-35(73)32(70)25(63)19(94-47)9-87-102(79,80)81/h13-52,55-58,61-78H,3-10H2,1-2H3,(H,53,59)(H,54,60)(H2,79,80,81)(H2,82,83,84)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45?,46+,47+,48+,49-,50-,51+,52-/m1/s1","[(2R,3S,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=C][C][C@@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][#C][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][C@H1][C@H1][Branch2][O][Ring1][C@H1][Branch2][#Branch1][#Branch2][C@@H1][Branch2][#Branch1][Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][=Branch1][#Branch1][C@H1][Branch2][Ring2][=N][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O][O]
107737,[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O,"The molecule is an inositol having myo- configuration substituted at position 1 by a phosphate group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1-phosphate(2-).",168.0,-4.8,"InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m1/s1","[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate",[C@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][=Branch2][C][Branch1][=N][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C][Ring1][=Branch1][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
5280885,CCCCC[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O,"The molecule is a member of the class of prostaglandins J that is prosta-5,9,12-trien-1-oic acid carrying oxo and hydsroxy substituents at positions 11 and 15 respectively (the 5Z,12E,15S-stereoisomer). It has a role as an antineoplastic agent and an antiviral agent. It is a prostaglandins J and a secondary alcohol. It derives from a prostaglandin J2. It is a conjugate acid of a 13,14-dihydro-Delta(12)-prostaglandin J2(1-).",74.6,3.9,"InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1","(Z)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid",
3024,C(Br)Br,The molecule is a member of the class of bromomethanes that is methane substituted by two bromo groups. It is produced by marine algae. It has a role as a marine metabolite and an algal metabolite. It is a member of bromomethanes and a bromohydrocarbon.,0.0,1.8,InChI=1S/CH2Br2/c2-1-3/h1H2,dibromomethane,[C][Branch1][C][Br][Br]
44229137,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O,The molecule is an acyl-CoA(4-) that is the tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a feruloyl-CoA.,430.0,-4.3,"InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/b7-5+/t20-,24-,25-,26+,30-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O]
151483,C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O,"The molecule is a L-serine derivative. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-(2,3-dihydroxybenzoyl)-L-serinate.",127.0,0.0,"InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1","(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid",[C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
443265,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(CO)CO)O)O)O)O,The molecule is a glucosylglycerol consisting of a beta-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an Arabidopsis thaliana metabolite and a human blood serum metabolite. It is a beta-D-glucoside and a glucosylglycerol.,140.0,-3.5,"InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1","(2R,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][Ring1][=C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][Branch1][Ring1][C][O][C][O][O][O][O][O]
70679003,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O)CO)O)NC(=O)C)O)O)O,"The molecule is a branched amino nonasaccharide comprised of a chain of three (1->4)-linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units, onto each N-acetyl-beta-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucose residue. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.",710.0,-16.6,"InChI=1S/C60H101N3O43/c1-13-28(73)32(77)38(83)55(90-13)104-49-25(61-16(4)70)52(89)93-22(10-67)46(49)101-59-42(87)36(81)44(20(8-65)97-59)99-54-27(63-18(6)72)51(106-57-40(85)34(79)30(75)15(3)92-57)48(24(12-69)96-54)103-60-43(88)37(82)45(21(9-66)98-60)100-53-26(62-17(5)71)50(105-56-39(84)33(78)29(74)14(2)91-56)47(23(11-68)95-53)102-58-41(86)35(80)31(76)19(7-64)94-58/h13-15,19-60,64-69,73-89H,7-12H2,1-6H3,(H,61,70)(H,62,71)(H,63,72)/t13-,14-,15-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][=C][S][C@H1][Branch2][=C][O][C@@H1][Branch2][=C][=Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=N][Ring2][C@@H1][Branch2][N][#C][O][C@@H1][Branch2][N][Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][O][=C][C@H1][Branch2][O][=Branch2][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][#Branch2][C][C@H1][Branch2][Branch2][=Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][#Branch1][#Branch1][C@H1][Branch2][#Branch1][C][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch1][O][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
5284627,CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C,"The molecule is a hexose derivative that is 2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose in which the hydroxy group has been converted to the corresponding sulfamate ester. It blocks voltage-dependent sodium channels and is used as an antiepileptic and for the prevention of migraine. It has a role as an anticonvulsant and a sodium channel blocker. It is a cyclic ketal, a sulfamate ester and a ketohexose derivative.",124.0,-0.8,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1","[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate",[C][C][Branch2][Ring2][#Branch1][O][C@@H1][C][O][C@@][Branch2][Ring1][Branch1][C@H1][Branch1][#Branch1][C@@H1][Ring1][=Branch1][O][Ring1][=Branch2][O][C][Branch1][Ring2][O][Ring1][#Branch1][Branch1][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C]
70680305,CC(C)CCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisopentadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisopentadecanoyl-CoA(4-).",409.0,-0.5,"InChI=1S/C36H64N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-25,29-31,35,44,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/t24?,25-,29-,30-,31+,35-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-13-methyltetradecanethioate",[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
86289847,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC[C@H](CC(=O)O)O)O)O,"The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#18 and a (3R)-3,11-dihydroxyundecanoic acid. It is a conjugate acid of a bhos#18(1-).",116.0,1.4,"InChI=1S/C17H32O7/c1-12-14(19)11-15(20)17(24-12)23-9-7-5-3-2-4-6-8-13(18)10-16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22)/t12-,13+,14+,15+,17+/m0/s1","(3R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid",[C][C@H1][C@@H1][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][O]
5329098,CC1=CC(=C(N1)/C=C\\2/C3=CC=CC=C3NC2=O)C,"The molecule is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a 3-methyleneoxindole.",44.9,2.5,"InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-","(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one",
5283335,CCCCCC/C=C/C=O,"The molecule is a monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an enal and a medium-chain fatty aldehyde.",17.1,3.1,"InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+",(E)-non-2-enal,[C][C][C][C][C][C][/C][=C][/C][=O]
5353454,CC(/C=C/C1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O,"The molecule is a hydroxamic acid that is urea in which both the hydrogens attached to one of the nitrogens are replaced by a hydroxy and a (1E)-1-[3-(4-fluorophenoxy)phenyl]but-1-en-3-yl group. A selective inhibitor of arachidonate 5-lipoxygenase, it can be used for the treatment of asthma. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is an organofluorine compound, a member of ureas, a hydroxamic acid and an aromatic ether.",75.8,2.8,"InChI=1S/C17H17FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-12,22H,1H3,(H2,19,21)/b6-5+",1-[(E)-4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea,[C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][N][Branch1][=Branch1][C][=Branch1][C][=O][N][O]
49792041,C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)N)O)O)N)O)O)[C@@H](CO)O)O)O,"The molecule is an amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595.",481.0,-15.2,"InChI=1S/C28H49N2O26P/c29-13-19(40)17(38)12(51-23(13)49-5-11-16(37)20(41)14(30)24(52-11)56-57(46,47)48)6-50-27(25(42)43)2-10(18(39)22(54-27)9(35)4-32)53-28(26(44)45)1-7(33)15(36)21(55-28)8(34)3-31/h7-24,31-41H,1-6,29-30H2,(H,42,43)(H,44,45)(H2,46,47,48)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid",[C][C@H1][Branch2][Branch2][=C][C@H1][Branch2][Branch2][=Branch2][C@H1][Branch2][#Branch1][#C][O][C@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C][C@@][Branch1][#C][O][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][C@@H1][Branch1][Ring1][C][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C@@H1][C@H1][Branch2][Ring2][P][C@@H1][Branch2][Ring2][N][C@H1][Branch2][Ring2][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][N][O][O][N][O][O][C@@H1][Branch1][Ring1][C][O][O][O][O]
25017464,C[C@H]1CC/C=C(/C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O1)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C)C)C)\\C,"The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an antineoplastic agent, an actin polymerisation inhibitor, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.",141.0,5.3,"InChI=1S/C35H43BrN4O6/c1-20-9-8-10-22(3)46-31(42)19-29(24-13-15-25(41)16-14-24)39-34(44)30(18-27-26-11-6-7-12-28(26)38-32(27)36)40(5)35(45)23(4)37-33(43)21(2)17-20/h6-7,9,11-16,21-23,29-30,38,41H,8,10,17-19H2,1-5H3,(H,37,43)(H,39,44)/b20-9+/t21-,22-,23-,29+,30+/m0/s1","(4R,7R,10S,13S,15E,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone",
11966219,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)O)O)O,The molecule is an acyl-CoA having citramalyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a citramalyl-CoA(5-).,447.0,-6.6,"InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26?/m1/s1","4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-hydroxy-2-methyl-4-oxobutanoic acid",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O]
135563672,CCCCCC(=O)N[C@H](C(=O)[O-])O,The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.,89.5,1.1,"InChI=1S/C8H15NO4/c1-2-3-4-5-6(10)9-7(11)8(12)13/h7,11H,2-5H2,1H3,(H,9,10)(H,12,13)/p-1/t7-/m0/s1",(2S)-2-(hexanoylamino)-2-hydroxyacetate,[C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
91766,C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F,"The molecule is a benzoylurea insecticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a difluorobenzene. It has a role as a mite growth regulator. It derives from a diphenyl ether.",67.4,6.3,"InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)","N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide",[C][=C][C][=Branch2][Branch1][=Branch2][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][Cl][F][F]
25001002,C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCC=O,"The molecule is a triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer). It is a triterpenoid and an aldehyde.",17.1,9.6,"InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1","3-[(1S,2R,3R)-2,3-dimethyl-6-propan-2-ylidene-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propanal",
41693,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC,"The molecule is an anilide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant and an intravenous anaesthetic. It is a member of piperidines, a member of thiophenes, an anilide and an ether.",61.0,4.0,"InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3",N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide,[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][O][C]
6548,CCC(C)(CCCC(C)C)O,"The molecule is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty alcohol, an alkyl alcohol and a tertiary alcohol.",20.2,3.3,"InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3","3,7-dimethyloctan-3-ol",[C][C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][O]
70788966,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)N)N,"The molecule is an amino acid amide that is L-lysinamide substituted on the nitrogen at position 6 by a 2,4-dinitrophenyl group. It has a role as an epitope. It contains a 2,4-dinitrophenyl group. It derives from a L-lysinamide.",173.0,1.2,"InChI=1S/C12H17N5O5/c13-9(12(14)18)3-1-2-6-15-10-5-4-8(16(19)20)7-11(10)17(21)22/h4-5,7,9,15H,1-3,6,13H2,(H2,14,18)/t9-/m0/s1","(2S)-2-amino-6-(2,4-dinitroanilino)hexanamide",[C][=C][C][=Branch2][Ring1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1][N][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][N][N]
135438605,CCC/C(=N\\OCC)/C1=C(CC(CC1=O)C2CCCSC2)O,"The molecule is a beta-diketone that is cyclohexa-1,3-dione which is substituted at position 2 by an N-ethoxybutanimidoyl group and at position 5 by a tetrahydro-2H-thiopyran-3-yl group. A systemic herbicide effective against grasses, it is used in the cultivation of a variety of crops, including oil seed rape and potatoes. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide, an agrochemical and a fatty acid synthesis inhibitor. It is an organosulfur heterocyclic compound, an oxime O-ether, a beta-diketone and an enol.",84.2,3.2,"InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+",2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one,
71728401,CCCCC/C=C\\C[C@@H]1[C@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)O)O,"The molecule is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11R,12R)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate.",70.1,4.1,"InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1","(5Z,8R,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid",
70697736,C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\\C)OC(=O)C,"The molecule is a macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a benzoate ester and a macrocycle.",132.0,5.7,"InChI=1S/C35H46O10/c1-20-15-16-34(8,9)30(42-24(5)37)18-29(41-23(4)36)21(2)17-28-31(44-33(40)27-13-11-10-12-14-27)22(3)19-35(28,45-26(7)39)32(20)43-25(6)38/h10-17,20,22,28-32H,18-19H2,1-9H3/b16-15+,21-17+/t20-,22+,28-,29+,30+,31-,32+,35+/m0/s1","[(1S,2R,3aR,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-tetraacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate",
90624,C[C@H]([C@H](C(=O)O)N)O,The molecule is the D-enantiomer of allothreonine. It occurs as a component of peptido-lipids in certain bacteria. It has a role as a bacterial metabolite. It is an enantiomer of a L-allothreonine. It is a tautomer of a D-allothreonine zwitterion.,83.6,-2.9,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1","(2R,3R)-2-amino-3-hydroxybutanoic acid",[C][C@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O]
151730,C1CC(NCC1O)C(=O)O,The molecule is a piperidinemonocarboxylic acid that is pipecolic acid with a hydroxy substituent at position 5. It has a role as a metabolite. It derives from a pipecolic acid.,69.6,-3.0,"InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10)",5-hydroxypiperidine-2-carboxylic acid,[C][C][C][Branch1][#Branch1][N][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][O]
49852349,CC[C@H](C)[C@@H](C(=O)[O-])NO,"The molecule is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine. It is a monocarboxylic acid anion, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid anion. It is a conjugate base of a N-hydroxy-L-isoleucine.",72.4,-1.0,"InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1","(2S,3S)-2-(hydroxyamino)-3-methylpentanoate",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][O]
56927727,C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)O,"The molecule is a member of the class of phenylacetic acids in which the phenyl group is substituted by bromo, hydroxy, and nitro groups at position 3, 4, and 5 respectively. It is a member of 2-nitrophenols, a member of bromobenzenes and a member of phenylacetic acids.",103.0,2.1,"InChI=1S/C8H6BrNO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)",2-(3-bromo-4-hydroxy-5-nitrophenyl)acetic acid,[C][=C][Branch2][Ring1][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Br][C][C][=Branch1][C][=O][O]
72666,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,"The molecule is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrazolone and a member of formamides.",52.6,0.0,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)","N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide",[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=O]
51042205,C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCC/C=C/C=C/C3=CC=CC=C3,The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.,44.8,7.1,"InChI=1S/C26H36O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25+,26-/m1/s1","(3S,4aR,7aR)-3,4a-dimethyl-3-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one",[C][C@@][Branch2][Ring1][Branch1][C][C@@][Branch1][S][C@@H1][Branch1][=Branch2][C][C][=Branch1][C][=O][O][Ring1][=Branch1][O][O][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][/C][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
57339205,CCC(C)CCCCCCCCCCCCCCC=C,The molecule is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-17.,0.0,10.2,"InChI=1S/C20H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h4,20H,1,5-19H2,2-3H3",17-methylnonadec-1-ene,[C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C]
3256859,C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)[O-])[N+](=O)[O-])O,"The molecule is a monocarboxylic acid anion that is the conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid, formed ny proton loss from the carboxy group. It is a conjugate base of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid.",135.0,2.4,"InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1",6-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]hexanoate,[C][=C][C][=Branch2][Ring1][=C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1][O]
52951052,C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C,"The molecule is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of arjunolic acid with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from an arjunolic acid. It derives from a hydride of an oleanane.",177.0,4.0,"InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(43)33(4,18-38)23(32)9-10-35(24,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",[C][C@@][C][C][C@@H1][C@@][Branch2][Branch1][N][C@H1][Ring1][=Branch1][C][C][=C][C@][Ring1][#Branch2][Branch2][Ring2][#C][C][C][C@@][Branch1][S][C@H1][Ring1][=Branch1][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][Branch2][Ring1][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@@][Ring2][Ring2][Ring2][Branch1][C][C][C][O][O][O][C]
6992378,C[C@@H](C(=O)O)NC(=O)CNC(=O)CN,"The molecule is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite.",122.0,-4.3,"InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1",(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoic acid,[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N]
30479,CC(C)(C)C1=NN=C(N(C1=O)N)SC,"The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, tert-butyl group at position 6 and a methylsulfanyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of 1,2,4-triazines, an organic sulfide and a cyclic ketone.",96.4,1.7,"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3","4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one",[C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][N][Branch1][Branch1][C][Ring1][=Branch1][=O][N][S][C]
348137,C1=CC=C2C(=C1)C(=O)C(=CN2)C=O,The molecule is a quinolone that is 4-quinolone substituted at position 3 by a formyl group. It is a quinolone and an aldehyde.,46.2,1.2,"InChI=1S/C10H7NO2/c12-6-7-5-11-9-4-2-1-3-8(9)10(7)13/h1-6H,(H,11,13)",4-oxo-1H-quinoline-3-carbaldehyde,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][N][Ring1][Branch2][C][=O]
6327678,NP(O)O,The molecule is a derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino.,66.5,-1.8,"InChI=1S/H4NO2P/c1-4(2)3/h2-3H,1H2",aminophosphonous acid,[N][P][Branch1][C][O][O]
71296168,CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)CO)O)O)O)O,"The molecule is a linear amino pentasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3) and (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.",511.0,-10.9,"InChI=1S/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,71-32(19)22(52)14(51)5-43)63-9-18-23(53)27(57)28(58)36(67-18)68-30-17(8-46)66-35(20(26(30)56)41-11(2)48)70-33-25(55)16(7-45)65-37(29(33)59)69-31-21(42-12(3)49)34(60)64-15(6-44)24(31)54/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24+,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,39+/m0/s1","(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch2][=Branch2][C][C@@][Branch1][#C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C@@H1][C@@H1][Branch2][#Branch1][Branch2][C@@H1][Branch2][#Branch1][Ring1][C@H1][Branch2][=Branch1][=C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][S][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][C][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][O][N][C][=Branch1][C][=O][C][C][O][O][C][O][O][O][O][O]
70679167,CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O,The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.,108.0,17.9,"InChI=1S/C50H101N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-37-40-43-50(54)51-48(46-58-59(55,56)57-45-44-52(4,5)6)49(53)42-39-36-33-30-28-29-32-35-38-41-47(2)3/h39,42,47-49,53H,7-38,40-41,43-46H2,1-6H3,(H-,51,54,55,56)/b42-39+/t48-,49+/m0/s1","[(E,2S,3R)-3-hydroxy-15-methyl-2-(octacosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][P][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O]
86289647,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,The molecule is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).,210.0,9.6,"InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39,42-47,50-54H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-,42?,43-,44+,45-,46-,47?/m1/s1","[(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate",
70678583,C[C@@]\\1([C@@H](/C/2=C/C3=NC(=C(C3CC(=O)[O-])CCC(=O)[O-])CC4=C(C(=C([N-]4)/C=C\\5/[C@@]([C@@H](C(=N5)/C=C1\\[N-]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Co],The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-2.,348.0,,"InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;/p-9/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1","cobalt;3-[(1Z,2S,3S,4Z,7S,8S,9Z)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,15,18-tetrahydroporphyrin-21,23-diid-2-yl]propanoate",
11213569,C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl.Br.Br,The molecule is a hydrobromide salt obtained by reaction of clobenpropit with two equivalents of hydrobromic acid. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H4-receptor agonist and a H3-receptor antagonist. It contains a clobenpropit(2+).,92.4,,"InChI=1S/C14H17ClN4S.2BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);2*1H",3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;dihydrobromide,[C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][C][N][S][C][C][C][C][=C][N][=C][N][Ring1][Branch1][Cl].[Br].[Br]
70813,C=CC#CC1=CC=C(S1)C2=CC=CS2,"The molecule is a member of the class of 2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5. It has a role as a plant metabolite. It is a member of 2,2'-bithiophenes and an enyne.",56.5,4.2,"InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2",2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene,[C][=C][C][#C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1]
11322503,C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O,"The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with the hydroxy group of phenylmethanol. It has a role as a plant metabolite. It is a benzoate ester, a member of phenols and a benzyl ester. It derives from a 2,5-dihydroxybenzoic acid.",66.8,3.1,"InChI=1S/C14H12O4/c15-11-6-7-13(16)12(8-11)14(17)18-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2","benzyl 2,5-dihydroxybenzoate",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O]
5706736,CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C,"The molecule is the cationic form of a C3 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a Cy5 dye and an indolium ion.",6.2,23.2,"InChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1","(2E)-2-[(E)-3-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole",
44593871,C1=CN(C(=NCCCCN=C(N)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,The molecule is cytidine in which the 2-keto group on the cytosine ring is substituted by the amino group of agmatine. It derives from an agmatine.,188.0,-2.8,"InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H2,15,19,20)(H4,16,17,18)/t8-,10-,11-,12-/m1/s1","2-[4-[[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-ylidene]amino]butyl]guanidine",[C][=C][N][Branch2][Ring1][Ring2][C][=Branch1][N][=N][C][C][C][C][N][=C][Branch1][C][N][N][N][=C][Ring1][#C][N][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O]
3538644,C1=CC=C2C(=C1)C=CC(=N2)C(=O)[O-],The molecule is a quinolinemonocarboxylate that is the conjugate base of quinaldic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a quinaldic acid.,53.0,2.3,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1",quinoline-2-carboxylate,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
51399521,C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C,"The molecule is a carbohydrate acid derivative anion that is the conjugate base of N-acetyl-beta-muramic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-beta-D-muramic acid.",148.0,-1.4,"InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1","(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate",[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][O][N][C][=Branch1][C][=O][C]
53262364,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O)CO)O)CO)O)O)O,"The molecule is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.",483.0,-10.1,"InChI=1S/C40H68N2O29/c1-9-19(49)25(55)27(57)38(61-9)67-30-16(8-46)66-37(69-32-22(52)14(6-44)63-35(60)29(32)59)18(42-12(4)48)31(30)68-40-34(71-39-28(58)26(56)20(50)10(2)62-39)33(23(53)15(7-45)65-40)70-36-17(41-11(3)47)24(54)21(51)13(5-43)64-36/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1","N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][#Branch2][Ring2][C@H1][Branch2][=Branch2][#C][C@@H1][Branch2][=Branch2][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch2][N][O][C@H1][Branch2][#Branch1][Ring1][C@@H1][Branch2][=Branch1][=Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring2][O][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C@H1][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][C][O][O][O][O]
25320183,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O,"The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate(dATP), arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dATP(3-).",270.0,-4.7,"InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1","[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate",[C][C@@H1][Branch2][Branch1][Ring1][C@H1][Branch2][Ring1][Branch1][O][C@H1][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
86289266,CCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-undecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-trans-enoyl CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-2-undecenoyl-CoA.",400.0,-1.5,"InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/b12-11+/t21-,25-,26-,27+,31-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(E)-undec-2-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
68159338,C1=CC(=CC=C1/C=C(/C(=O)O)\\N)O,"The molecule is a 2,3-dehydroamino acid resulting from the formal elimination of a molecule of hydrogen from the side-chain of tyrosine. It is a member of phenols, an enamine and a 2,3-dehydroamino acid.",83.6,1.0,"InChI=1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5-",(Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid,
6917852,C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].[Ca+2],"The molecule is an organic calcium salt having [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate as the counterion. It has a role as an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a lonazolac(1-).",116.0,,"InChI=1S/2C17H13ClN2O2.Ca/c2*18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15;/h2*1-9,11H,10H2,(H,21,22);/q;;+2/p-2",calcium;2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][C][=Branch1][C][=O][O-1].[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][C][=Branch1][C][=O][O-1].[Ca+2]
9860695,CC1=CC2=C(C=N1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O,"The molecule is a pyridochromene that is 10H-chromeno[3,2-c]pyridine substituted by hydroxy groups at positions 7 and 8, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and a Chaetomium metabolite. It is a pyridochromene, a monocarboxylic acid, a member of catechols and a cyclic ketone.",117.0,1.7,"InChI=1S/C14H9NO6/c1-5-2-8-6(4-15-5)12(17)10-9(21-8)3-7(16)13(18)11(10)14(19)20/h2-4,16,18H,1H3,(H,19,20)","7,8-dihydroxy-3-methyl-10-oxochromeno[3,2-c]pyridine-9-carboxylic acid",[C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][=Branch2][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][O][O]
23670851,C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].[Na+],"The molecule is an organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.",135.0,,"InChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);/q;+1/p-1",sodium;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate,[C][C][N][Branch1][S][C][C][N][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Na+1]
18608320,CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)NC(=O)C,The molecule is a glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a trisaccharide derivative.,267.0,-6.0,"InChI=1S/C22H39NO16/c1-3-34-20-11(23-7(2)27)13(29)18(9(5-25)36-20)38-22-17(33)15(31)19(10(6-26)37-22)39-21-16(32)14(30)12(28)8(4-24)35-21/h8-22,24-26,28-33H,3-6H2,1-2H3,(H,23,27)/t8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-ethoxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][O][C@H1][C@@H1][Branch2][Branch1][=C][C@H1][Branch2][Branch1][=Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][N][C][=Branch1][C][=O][C]
2832487,C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)Br)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)NC5=CC=C(C=C5)Br,"The molecule is a member of the class of isoindoles that is 1H-isoindole-1,3(2H)-dione substituted at position 5 by a 4-bromoanilinocarbonyl group and at position 2 by a 4-[(4-bromophenyl)carbamoyl]phenyl group. It is a member of isoindoles, a member of benzamides and an organobromine compound.",95.6,5.5,"InChI=1S/C28H17Br2N3O4/c29-18-4-8-20(9-5-18)31-25(34)16-1-12-22(13-2-16)33-27(36)23-14-3-17(15-24(23)28(33)37)26(35)32-21-10-6-19(30)7-11-21/h1-15H,(H,31,34)(H,32,35)","N-(4-bromophenyl)-2-[4-[(4-bromophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide",[C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br]
139600853,COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC.[Cl-],The molecule is a hydrochloride resulting from the reaction of equimolar amounts of (R)-donepezil and hydrogen chloride. It contains a (R)-donepezil(1+).,40.0,,"InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H/t20-;/m1./s1","(2R)-2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;chloride",[C][O][C][=C][Branch2][Ring2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][C][C][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C].[Cl-1]
5283118,CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O,The molecule is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 15-position. It is the initial metabolite of prostaglandin F1alpha via 15-hydroxyprostaglandin dehydrogenase. It has a role as a metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-ketoprostaglandin F1alpha(1-).,94.8,3.4,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-19,22-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,18+,19-/m1/s1","7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxooct-1-enyl]cyclopentyl]heptanoic acid",[C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C@H1][C@@H1][Branch2][Ring1][Ring2][C][C@@H1][Branch1][#C][C@@H1][Ring1][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
70698323,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O)CO)O)NC(=O)C)O)O)O,"The molecule is a branched amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl residues, linked (2->3), (1->4) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.",482.0,-9.9,"InChI=1S/C37H62N2O28/c1-9-19(48)23(52)24(53)34(59-9)64-29-18(39-11(3)45)33(65-30-21(50)14(6-41)60-32(56)25(30)54)62-16(8-43)27(29)63-35-26(55)31(22(51)15(7-42)61-35)67-37(36(57)58)4-12(46)17(38-10(2)44)28(66-37)20(49)13(47)5-40/h9,12-35,40-43,46-56H,4-8H2,1-3H3,(H,38,44)(H,39,45)(H,57,58)/t9-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,32+,33-,34-,35-,37-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C@H1][C@H1][Branch2][=Branch2][=C][C@H1][Branch2][=Branch2][=Branch2][C@@H1][Branch2][=Branch2][Ring2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch2][C][C@@H1][Branch2][=Branch1][#Branch2][O][C@@H1][Branch2][=Branch1][Ring1][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][C][O][O][C@H1][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
6466,C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O,"The molecule is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4. It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid, an organic heteropentacyclic compound and a C19-gibberellin. It is a conjugate acid of a gibberellin A3(1-).",104.0,0.2,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1","(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid",[C][C@@][C@H1][Branch2][Ring2][#C][C][=C][C@@][Branch2][Ring2][Ring1][C@@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch1][C@][C@H1][Ring1][Branch1][C][C][C@][Branch1][Ring2][C][Ring1][=Branch1][Branch1][Branch2][C][=Branch1][C][=C][C][Ring1][=Branch2][O][C][=Branch1][C][=O][O][O][C][Ring2][Ring1][=Branch1][=O][O]
82050,[Li+].[Br-],The molecule is a lithium salt in which the counterion is bromide. The anhydrous salt forms cubic crystals similar to common salt. It is a bromide salt and a lithium salt.,0.0,,InChI=1S/BrH.Li/h1H;/q;+1/p-1,lithium;bromide,[Li+1].[Br-1]
25244241,CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)OP(=O)(O)OCCN)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O,"The molecule is a lipid A derivative, comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues with the terminal KDO carrying a (2-aminoethyl)phosphoryl group at position 7. It derives from a lipid IVA. It is a conjugate acid of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-).",688.0,6.3,"InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1","(2R,4R,5R,6S)-6-[(1R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid",[C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=C][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][N][=Branch2][C@@H1][Branch2][N][Ring2][C@H1][Branch1][=C][O][C@@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][C@@H1][Branch2][=Branch2][Branch2][C@H1][Branch2][#Branch1][#C][C@@H1][Branch2][#Branch1][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@][Branch2][Branch1][P][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C@@][Branch2][Ring2][Ring1][C][C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O]
14274761,COC1=C(C=CC(=C1)/C=C/CO)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O,"The molecule is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted at position 1 by a 4-hydroxy-3-methoxyphenyl and at position 2 by a 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy group (the 1R,2R stereoisomer). It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a member of propane-1,3-diols, a phenylpropanoid, a guaiacyl lignin and a member of guaiacols. It derives from a glycerol.",109.0,1.5,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m1/s1","(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol",[C][O][C][=C][Branch1][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O]
123985,CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O,"The molecule is an epoxy monocarboxylic acid, a dicarboxylic acid monoamide, a member of guanidines and a L-leucine derivative. It has a role as a protease inhibitor, an antimalarial and an antiparasitic agent.",172.0,-0.9,"InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1","(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid",[C][C][Branch1][C][C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Ring2][O][Ring1][Ring1][C][=Branch1][C][=O][O]
49852400,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)CO)O)O,The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.,304.0,-6.1,"InChI=1S/C22H36N2O17/c1-5(26)23-9-13(30)11(28)7(3-25)39-21(9)37-4-8-12(29)17(10(20(36)38-8)24-6(2)27)40-22-16(33)14(31)15(32)18(41-22)19(34)35/h7-18,20-22,25,28-33,36H,3-4H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18+,20-,21-,22-/m1/s1","(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][Branch1][C@@H1][Branch2][Branch1][S][C@H1][Branch2][Branch1][#Branch2][O][C@H1][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring2][=C][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][C][O][O][O]
12310812,C[C@H](C1=CNC2=CC=CC=C21)[C@@H](C(=O)O)O,The molecule is an indol-3-yl carboxylic acid that is 3-(1H-indol-3-yl)butanoic acid substituted at positions 2 and 3 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is an indol-3-yl carboxylic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of an indolmycenate.,73.3,1.6,"InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/t7-,11+/m1/s1","(2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoic acid",[C][C@H1][Branch1][=C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
13895495,C/C(=C\\C=O)/CC/C=C(\\C)/CO,"The molecule is a monoterpenoid that is geranial bearing a hydroxy substituent at position 8. It is a monoterpenoid, an enal and a member of prenols.",37.3,1.8,"InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+","(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienal",
244872,C(CCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O,"The molecule is an alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.",74.6,8.6,"InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)",docosanedioic acid,[C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
132472315,CC(/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)O)O)O,"The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14S and 21. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.",77.8,4.3,"InChI=1S/C22H34O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6,8,11-14,16-17,20-21,23-24H,4-5,7,9-10,15,18-19H2,1H3,(H,25,26)/b3-2-,8-6-,14-11-,16-12-,17-13+/t20?,21-/m1/s1","(7Z,10Z,12E,14S,16Z,19Z)-14,21-dihydroxydocosa-7,10,12,16,19-pentaenoic acid",
168718,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O,The molecule is a hydroxybenzoyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A. It derives from a benzoyl-CoA and a 4-hydroxybenzoic acid. It is a conjugate acid of a 4-hydroxybenzoyl-CoA(4-).,409.0,-4.3,"InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-hydroxybenzenecarbothioate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
7058116,C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])[O-])Br)Br)[O-])[N+](=O)[O-],The molecule is a phenolate anion which is a dianion obtained by the deprotonation of both the phenolic OH groups of eosin b diphenol. It is a conjugate base of an eosin b diphenol.,173.0,5.8,"InChI=1S/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H/p-2","4',5'-dibromo-2',7'-dinitro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][C][=Branch2][Ring2][#Branch1][=C][Branch2][Ring2][C][C][=Branch2][Ring1][=N][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][#C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O-1][Br][Br][O-1][N+1][=Branch1][C][=O][O-1]
9546810,CCCCCCCCCCC/C=C\\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\\CCCCCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a petroselinic acid.",134.0,10.6,"InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,39H,3-22,27-38,42H2,1-2H3,(H,45,46)/b25-23-,26-24-/t39-/m1/s1",[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-6-enoyl]oxypropyl] (Z)-octadec-6-enoate,
135659033,CC(C)([C@H](C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S,The molecule is a penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring. It has a role as an allergen. It is a conjugate acid of a benzylpenicillenate.,96.9,2.9,"InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,21,23H,8H2,1-2H3,(H,19,20)/t13-/m0/s1","(2S)-2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoic acid",[C][C][Branch1][C][C][Branch2][Ring1][S][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][C][=C][Branch1][P][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S]
135398595,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O,"The molecule is a purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGDP(3-).",228.0,-4.5,"InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1","[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate",[C][C@@H1][Branch2][Ring2][N][C@H1][Branch2][Ring1][=Branch1][O][C@H1][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
11769495,C1CC(=O)[C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)O)N)O2,"The molecule is an alanine derivative that is L-alanine bearing a 5-oxo-7-oxabicyclo[4.1.0]hept-2-yl substituent at position 3. It has a role as a bacterial metabolite, an antimicrobial agent, an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor and an antimetabolite. It is an alicyclic ketone, an epoxide, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an anticapsin zwitterion.",92.9,-3.1,"InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1","(2S)-2-amino-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid",[C][C][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][=C][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][Ring1][#Branch2]
13984470,COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,"The molecule is a glycosyloxyflavone that is tricin attached to a D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a dimethoxyflavone, a dihydroxyflavone, a monosaccharide derivative and a D-glucoside. It derives from a 3',5'-di-O-methyltricetin.",185.0,0.8,"InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23?/m1/s1","5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
90659852,CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)O,The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:1(13Z)). It has a role as a mouse metabolite. It derives from an erucic acid.,373.0,9.0,"InChI=1S/C63H114N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h18-19,34,36,44-49,51-61,66-68,70-72,74-78H,4-17,20-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b19-18-,36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,63-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",
16070023,C(CN[C@@H](CCO)C(=O)O)[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O,"The molecule is an avenic acid A. It has a role as a phytosiderophore. It is an enantiomer of a (R,R,R)-avenic acid A.",176.0,-6.6,"InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1",(2S)-4-[[(1S)-1-carboxy-3-hydroxypropyl]amino]-2-[[(3S)-3-carboxy-3-hydroxypropyl]amino]butanoic acid,[C][Branch1][=C][C][N][C@@H1][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
146170797,CC1=CN(C2=NC(=O)NC(=O)C2=N1)CCO,"The molecule is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It derives from a lumazine.",94.4,-1.2,"InChI=1S/C9H10N4O3/c1-5-4-13(2-3-14)7-6(10-5)8(15)12-9(16)11-7/h4,14H,2-3H2,1H3,(H,12,15,16)","8-(2-hydroxyethyl)-6-methylpteridine-2,4-dione",[C][C][=C][N][Branch2][Ring1][C][C][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][Ring1][N][C][C][O]
5280372,COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"The molecule is a monosaccharide derivative that is coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a cinnamyl alcohol beta-D-glucoside, an aromatic ether and a monosaccharide derivative. It derives from a coniferol.",129.0,-1.3,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1","(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol",[C][O][C][=C][Branch1][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
135563708,CC1=C(C=C(OC1=O)/C(=C/CO)/C)OC,The molecule is a member of the class of nectriapyrones that is nectriapyrone that carries a hydroxy group at position 4. It is a fungal metabolite isolated from Diaporthe gulyae. It has a role as a fungal metabolite. It derives from a nectriapyrone.,55.8,1.2,"InChI=1S/C11H14O4/c1-7(4-5-12)9-6-10(14-3)8(2)11(13)15-9/h4,6,12H,5H2,1-3H3/b7-4+",6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxy-3-methylpyran-2-one,[C][C][=C][Branch1][P][C][=C][Branch1][=Branch1][O][C][Ring1][=Branch1][=O][/C][=Branch1][Ring2][=C][/C][O][/C][O][C]
3034394,C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@](C)(C=C)O)(C)C,"The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an R-hydroxy group at position 13. It has a role as an antineoplastic agent, a plant metabolite and an antibacterial agent. It is a labdane diterpenoid and a tertiary alcohol.",20.2,5.7,"InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1","(3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol",[C][C@][C][C][C][C][Branch2][Ring1][Branch2][C@@H1][Ring1][=Branch1][C][C][C][=Branch1][C][=C][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][Branch1][Ring1][C][=C][O][Branch1][C][C][C]
6992044,CSCCC(=O)[O-],The molecule is a thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-(methylthio)propionic acid.,65.4,1.0,"InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1",3-methylsulfanylpropanoate,[C][S][C][C][C][=Branch1][C][=O][O-1]
4079728,CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)[O-])Cl)N=NC3=CC=C(C=C3)S(=O)(=O)[O-],"The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is a conjugate base of a lissamine fast yellow (acid form).",188.0,2.4,"InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,21H,1H3,(H,24,25,26)(H,27,28,29)/p-2","2,5-dichloro-4-[5-methyl-3-oxo-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonate",[C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][Ring2][N][Ring1][=Branch1][C][=C][C][=Branch1][P][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][O-1][Cl][N][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
71581204,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,"The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).",210.0,10.5,"InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43-,44+,45-,46-,47?/m1/s1","[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate",
5283833,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C,"The molecule is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing two alpha-hydroxy substituents at position 3 and 12. It has a role as a marine metabolite, a rat metabolite and a xenobiotic metabolite. It is an allo-bile acid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a C24-steroid. It is a conjugate acid of an allodeoxycholate.",77.8,4.9,"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1","(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C]
92145,CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,"The molecule is an androstanoid that is the acetate derivative of testosterone. It has a role as a human metabolite. It is a sterol ester, an androstanoid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.",43.4,3.9,"InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1","[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate",[C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C]
136351794,C1=CC=C(C(=C1)C(=O)/C=C\\C=C(/C(=O)O)\\[O-])[O-],"The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phenol groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.",101.0,2.8,"InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-2/b6-3-,11-7+","2-[(2Z,4E)-5-carboxy-5-oxidopenta-2,4-dienoyl]phenolate",
45266553,C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O,The molecule is tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (S)-3-hydroxybutanoyl-CoA.,421.0,-6.3,"InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxybutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C@@H1][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O]
71296212,C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)/CO,"The molecule is an organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chanoclavine-I.",52.6,2.2,"InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1","[(4R,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]-methylazanium",
5460407,C([C@@H]([C@H](C(=O)O)O)O)O,"The molecule is the L-enantiomer of threonic acid. It has a role as a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a conjugate acid of a L-threonate. It is an enantiomer of a D-threonic acid.",98.0,-2.1,"InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1","(2R,3S)-2,3,4-trihydroxybutanoic acid",[C][Branch1][=C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O]
439268,C1[C@H]([C@@H]([C@H](OC1O)CO)O)O,The molecule is a 2-deoxy-D-glucose that is D-glucopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite. It derives from a D-glucopyranose.,90.2,-1.6,"InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1","(4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol",[C][C@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][O]
57339321,C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4C(=O)[O-])C)C,"The molecule is a steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dehydro-4-carboxyzymosterol.",57.2,7.6,"InChI=1S/C28H42O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23,25H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,25?,27-,28-/m1/s1","(5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate",[C][C@H1][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=C][C][C][C][=C][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][C][C]
91855404,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O,The molecule is a trisaccharide consisting of alpha-L-fucopyranose and two beta-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It derives from a beta-(1->6)-galactobiose and an alpha-L-fucose.,248.0,-5.8,"InChI=1S/C18H32O15/c1-4-7(20)10(23)13(26)18(30-4)33-15-9(22)5(2-19)32-17(14(15)27)29-3-6-8(21)11(24)12(25)16(28)31-6/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12+,13-,14+,15-,16+,17+,18-/m0/s1","(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol",[C][C@H1][C@H1][Branch2][Branch1][N][C@H1][Branch2][Branch1][#Branch1][C@@H1][Branch2][Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][#C][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][C@@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][C][O][O][O][O][O]
6993205,CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])[O-],"The molecule is a 2',3'-dideoxyribonucleoside monophosphate oxoanion obtained from 2',3'-dideoxythymidine phosphate by deprotonation of the phosphate OH groups; major species at pH 7.3",131.0,-2.9,"InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/p-2/t7-,8+/m0/s1","[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate",[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C][C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
52951747,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O,"The molecule is a homoflavonoid glycoside that is ophioglonol attached to a 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.",365.0,-3.8,"InChI=1S/C34H42O22/c35-6-12-21(41)20-14(40)4-11(50-34-31(27(47)24(44)19(9-38)55-34)56-33-29(49)26(46)23(43)18(8-37)54-33)5-16(20)51-30(12)10-1-2-15(13(39)3-10)52-32-28(48)25(45)22(42)17(7-36)53-32/h1-5,17-19,22-29,31-40,42-49H,6-9H2/t17-,18-,19-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1","7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one",[C][=C][C][=Branch2][=Branch1][P][=C][Branch2][=Branch1][N][C][=C][Ring1][=Branch1][C][=C][Branch2][Branch1][P][C][=Branch1][C][=O][C][=C][Branch2][Branch1][#Branch1][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
9153,C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1,The molecule is an ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring. It has a role as a mutagen.,0.0,6.4,InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H,"pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene",[C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2]
15842091,CCC1=CC=CC(=C1N(COCC)C(=O)C(=O)O)C,"The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and a monocarboxylic acid.",66.8,2.7,"InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)",2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid,[C][C][C][=C][C][=C][C][=Branch2][Ring1][Ring2][=C][Ring1][=Branch1][N][Branch1][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C]
131801254,C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C,"The molecule is a tetracyclic triterpenoid that is cucurbitadienol in which the methylene hydrogens at position 11 have been replaced by an oxo group. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a secondary alcohol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.",37.3,7.5,"InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-25,31H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,28+,29-,30+/m1/s1","(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one",[C][C@H1][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C@H1][C][C][C@@][Branch2][Ring2][Branch2][C@@][Ring1][Branch1][Branch2][Ring1][P][C][C][=Branch1][C][=O][C@@][Branch2][Ring1][#Branch1][C@H1][Ring1][#Branch1][C][C][=C][C@H1][Ring1][=Branch1][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][C][C]
262,CC(C(C)O)O,"The molecule is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol.",40.5,-0.9,"InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3","butane-2,3-diol",[C][C][Branch1][=Branch1][C][Branch1][C][C][O][O]
70678695,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)COS(=O)(=O)O)O)O)O)O)O,"The molecule is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.",300.0,-6.8,"InChI=1S/C18H32O18S/c1-4-7(20)9(22)13(26)17(32-4)36-15-10(23)8(21)6(3-31-37(28,29)30)34-18(15)35-14-5(2-19)33-16(27)12(25)11(14)24/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1","[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate",[C][C@H1][C@H1][Branch2][=Branch1][Ring1][C@H1][Branch2][Branch1][=C][C@@H1][Branch2][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][N][C@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][=C][O][C][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][O][O][O]
71491931,C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C(=C/C(=O)O)\\C(=O)O,The molecule is a fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a fumarate salt and an organoammonium salt. It contains a cobimetinib(1+).,204.0,,"InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17;5-3(6)1-2-4(7)8/h2*4-7,9,17,26-27,30H,1-3,8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*17-;/m00./s1","(E)-but-2-enedioic acid;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone",
70697724,CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O,"The molecule is a quassinoid natural product found in Brucea antidysenterica consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a (2E)-3,4-dimethylpent-2-enoyloxy group. It shows significant in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an organic heteropentacyclic compound, an enone, an enoate ester, a delta-lactone, a triol, a cyclic ether, a quassinoid, a methyl ester and a secondary alpha-hydroxy ketone.",166.0,1.3,"InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,14,16,18-23,31-33H,9-10H2,1-6H3/b12-8+/t14-,16+,18+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1","methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate",
7824,CCCCCC(=O)OC,The molecule is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a plant metabolite and a flavouring agent. It is a fatty acid methyl ester and a hexanoate ester.,26.3,2.5,"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3",methyl hexanoate,[C][C][C][C][C][C][=Branch1][C][=O][O][C]
6674,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C,"The molecule is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.",88.5,2.6,"InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1","(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid",[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C@H1][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][C][C@H1][C@@][Ring1][#Branch1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C]
14145,CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl,"The molecule is a member of the class of sulfamides that is sulfamide in which the hydrogens attached to one of the nitrogens are replaced by methyl groups, while those attached to the other nitrogen are replaced by a phenyl and a [dichloro(fluoro)methyl]sulfanediyl group. A fungicide introduced in 1965 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as an acaricide and an antifungal agrochemical. It is a member of sulfamides, an organofluorine compound, an organochlorine compound and a phenylsulfamide fungicide. It derives from a sulfamide.",74.3,3.6,"InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3",N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline,[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][Branch1][C][Cl][Cl]
45266517,CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-],The molecule is the monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen. It is a conjugate base of a ceftizoxime.,204.0,0.7,"InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1","(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",
126456457,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=CC(=O)CC[C@]35C,The molecule is a steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from an epitestosterone. It is a conjugate base of an epitestosterone 17-O-(beta-D-glucuronide).,136.0,2.6,"InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/p-1/t14-,15-,16-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1","(2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate",[C][C@][C][C][C@H1][C@H1][Branch2][Ring2][Ring1][C@@H1][Ring1][=Branch1][C][C][C@H1][Ring1][=Branch2][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring2][Ring1][N][Ring1][#Branch1][C]
65679,CN1C2=C(C3=CC=CC=C3S1(=O)=O)OC(=O)N(C2=O)C4=CC=CC=N4,"The molecule is an organic heterotricyclic compound that is 2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide substituted at positions 3 and 5 by pyridin-2-yl and methyl groups respectively. A prodrug of piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a platelet aggregation inhibitor and a hepatotoxic agent. It is a member of pyridines and an organic heterotricyclic compound. It derives from a piroxicam.",105.0,1.2,"InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3","5-methyl-6,6-dioxo-3-pyridin-2-yl-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-dione",[C][N][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][O][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][S][=O][C][=C][C][=C][C][=N][Ring1][=Branch1]
129626762,CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC,The molecule is a phosphatidylcholine 13:0 in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a heptanoic acid and a hexanoic acid.,111.0,3.2,"InChI=1S/C21H42NO8P/c1-6-8-10-12-13-20(23)27-17-19(30-21(24)14-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1",[(2R)-3-heptanoyloxy-2-hexanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C]
9966861,CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O,"The molecule is a HETE that is (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid bearing a hydroxy substituent at position 15. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a (5Z,8Z,11Z,13E)-15-HETE(1-).",57.5,5.1,"InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+","(5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid",
46878496,C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C,The molecule is the ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine.,449.0,13.2,"InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1","(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[oxido-[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-6-azaniumyl-1-[[(2R)-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoate",
1796510,C1C[C@H](CNC1)C(=O)O,The molecule is the (R)-enantiopmer of nipecotic acid. It is an enantiomer of a (S)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid zwitterion.,49.3,-2.9,"InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1",(3R)-piperidine-3-carboxylic acid,[C][C][C@H1][Branch1][=Branch1][C][N][C][Ring1][=Branch1][C][=Branch1][C][=O][O]
15558376,C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C=O,"The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 16beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.",104.0,0.2,"InChI=1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1","(3S,5R,8R,9S,10R,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde",[C][C@][C][C][C@H1][C@H1][Branch2][Ring1][#Branch2][C@][Ring1][=Branch1][Branch2][Ring1][Ring1][C][C@@H1][Branch1][=C][C@@H1][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][O][C][C][C@H1][C@@][Ring2][Ring1][C][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][=O]
642376,CCC/C=C\\1/C2=CC=CC=C2C(=O)O1,"The molecule is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It derives from a 2-benzofuran-1(3H)-one.",26.3,3.2,"InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-",(3Z)-3-butylidene-2-benzofuran-1-one,
5312802,C[C@H](CCCCC/C=C/C(=O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid that is trans-2-decenoic acid in which the hydrogen at the 9-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.",57.5,2.1,"InChI=1S/C10H18O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8-9,11H,2-5,7H2,1H3,(H,12,13)/b8-6+/t9-/m1/s1","(E,9R)-9-hydroxydec-2-enoic acid",[C][C@H1][Branch1][=N][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O]
572,C(CN(C=O)O)CP(=O)(O)O,"The molecule is propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. It has a role as an antimicrobial agent, an EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor and a bacterial metabolite. It is a member of phosphonic acids and a hydroxamic acid.",98.1,-2.2,"InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)",3-[formyl(hydroxy)amino]propylphosphonic acid,[C][Branch1][Branch2][C][N][Branch1][Ring1][C][=O][O][C][P][=Branch1][C][=O][Branch1][C][O][O]
10052850,CC(C/C=C/C=C\\CCC(=C)CC(C)C/C(=C/C(=O)O)/C)CC(=O)CC(CNC(=O)CC(C)OC(=O)N)O,"The molecule is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide.",156.0,4.2,"InChI=1S/C29H46N2O7/c1-20(13-22(3)14-23(4)16-28(35)36)11-9-7-6-8-10-12-21(2)15-25(32)18-26(33)19-31-27(34)17-24(5)38-29(30)37/h6-8,10,16,21-22,24,26,33H,1,9,11-15,17-19H2,2-5H3,(H2,30,37)(H,31,34)(H,35,36)/b7-6-,10-8+,23-16+","(2E,10Z,12E)-20-(3-carbamoyloxybutanoylamino)-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid",
716315,C1=CC(=CC(=C1)F)C[C@@H](C(=O)O)N,"The molecule is a phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 3 on the benzene ring is replaced by a fluoro group. It is a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monofluorobenzenes.",63.3,-1.9,"InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",(2S)-2-amino-3-(3-fluorophenyl)propanoic acid,[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
50986247,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)C,The molecule is a 2-methoxy-6-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.,49.7,18.0,"InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+","2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzene-1,4-diol",[C][C][=Branch2][#Branch1][Branch1][=C][C][C][/C][=Branch2][=Branch1][=N][=C][/C][C][/C][=Branch2][=Branch1][Branch1][=C][/C][C][/C][=Branch2][Branch1][=N][=C][/C][C][/C][=Branch2][Branch1][Branch1][=C][/C][C][/C][=Branch2][Ring2][=N][=C][/C][C][/C][=Branch2][Ring2][Branch1][=C][/C][C][/C][=Branch2][Ring1][=N][=C][/C][C][/C][=Branch2][Ring1][Branch1][=C][/C][C][=C][Branch1][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][O][/C][/C][/C][/C][/C][/C][/C][/C][C]
12407,CCCCCCCCCCCCCCCCCCCCCCCCCC,The molecule is a straight-chain alkane comprising of 26 carbon atoms. It has a role as a volatile oil component and a plant metabolite.,0.0,13.7,"InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3",hexacosane,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
5312827,C[C@H](CCCCCCC(=O)O)O,The molecule is an (omega-1)-hydroxy fatty acid that is nonanoic acid in which the 8-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a nonanoic acid.,57.5,0.3,"InChI=1S/C9H18O3/c1-8(10)6-4-2-3-5-7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1",(8R)-8-hydroxynonanoic acid,[C][C@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][O]
6161490,CCCC/C=C/CCCCCCCCCCCC(=O)O,The molecule is an octadecenoic acid with a trans-double bond at position C-13. It has a role as a human metabolite. It is a fatty acid 18:1 and an octadecenoic acid.,37.3,7.2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+",(E)-octadec-13-enoic acid,[C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
9576089,C=CC[S@](=O)C[C@@H](C(=O)O)N,"The molecule is an L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. It has a role as a plant metabolite, an antioxidant, a cardioprotective agent, a neuroprotective agent and an antimicrobial agent. It is a non-proteinogenic alpha-amino acid, a L-cysteine derivative, a L-alanine derivative, a sulfoxide and an olefinic compound. It is a tautomer of an alliin zwitterion.",99.6,-3.5,"InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1",(2R)-2-amino-3-[(S)-prop-2-enylsulfinyl]propanoic acid,[C][=C][C][S@][=Branch1][C][=O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
25243884,C1=CC(=C(C=C1O)[O-])C2=COC3=CC(=CC(=C3C2=O)O)O,The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxygenistein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxygenistein.,110.0,3.0,"InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H/p-1","2-(5,7-dihydroxy-4-oxochromen-3-yl)-5-hydroxyphenolate",[C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O-1][C][=C][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O]
91828241,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O,The molecule is an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.,1110.0,-24.6,"InChI=1S/C92H154N4O68/c1-19-41(110)55(124)62(131)83(140-19)138-18-36-71(51(120)37(79(137)143-36)93-22(4)106)154-80-38(94-23(5)107)52(121)68(32(14-103)150-80)155-88-67(136)72(158-90-76(61(130)47(116)29(11-100)147-90)162-82-40(96-25(7)109)54(123)70(34(16-105)152-82)157-92-78(164-85-64(133)57(126)43(112)21(3)142-85)74(49(118)31(13-102)149-92)160-87-66(135)59(128)45(114)27(9-98)145-87)50(119)35(153-88)17-139-89-75(60(129)46(115)28(10-99)146-89)161-81-39(95-24(6)108)53(122)69(33(15-104)151-81)156-91-77(163-84-63(132)56(125)42(111)20(2)141-84)73(48(117)30(12-101)148-91)159-86-65(134)58(127)44(113)26(8-97)144-86/h19-21,26-92,97-105,110-137H,8-18H2,1-7H3,(H,93,106)(H,94,107)(H,95,108)(H,96,109)/t19-,20-,21-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82-,83+,84-,85-,86+,87+,88-,89-,90+,91-,92-/m0/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch3][Ring1][=Branch1][Branch1][C@H1][Branch3][Ring1][Branch1][#C][C@@H1][Branch3][Ring1][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch3][Ring1][C][O][C@H1][Branch3][Ring1][C][Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch2][P][Ring1][C@H1][Branch2][=Branch2][=C][C@@H1][Branch2][=Branch2][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][=Branch1][P][C@H1][Branch2][=Branch1][N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][=Branch1][P][C@H1][Branch2][=Branch1][N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
5460862,C(CC(=O)N)C(C(=O)O)[NH3+],"The molecule is an alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. It is a conjugate acid of a glutamine.",108.0,-3.1,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1",(4-amino-1-carboxy-4-oxobutyl)azanium,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH3+1]
66643700,C1=CC(=CC=C1C[C@@H](C(=O)O)NS(=O)(=O)O)O,The molecule is an N-acyl-L-tyrosine obtained by replaceing one of the amino hydrogens with a sulfo group. It derives from a sulfamic acid.,132.0,0.1,"InChI=1S/C9H11NO6S/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16/h1-4,8,10-11H,5H2,(H,12,13)(H,14,15,16)/t8-/m0/s1",(2S)-3-(4-hydroxyphenyl)-2-(sulfoamino)propanoic acid,[C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O]
192372,CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O,"The molecule is a tricyclic diterpenoid with formula C21H28O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monomethoxybenzene and an alpha,beta-unsaturated monocarboxylic acid.",46.5,4.8,"InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)24-5)7-8-17-13(3)15(20(22)23)10-11-21(17,18)4/h6,9,12,17H,7-8,10-11H2,1-5H3,(H,22,23)","8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid",[C][C][=C][Branch2][Ring1][S][C][C][C][Branch2][Ring1][=Branch2][C][Ring1][=Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
227,C1=CC=C(C(=C1)C(=O)O)N,"The molecule is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has a role as a water-soluble vitamin, a mouse metabolite and a human metabolite. It is a conjugate acid of an anthranilate.",63.3,1.2,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",2-aminobenzoic acid,[C][=C][C][=C][Branch1][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N]
6857436,CC(=CCC/C(=C/CC/C(=C/CC[C@@]1(CCC2=C(O1)C=CC(=C2)O)C)/C)/C)C,The molecule is a tocotrienol that is chroman-6-ol substituted by a methyl group at position 2 and a farnesyl group at position 2. It has a role as a plant metabolite.,29.5,8.2,"InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+/t26-/m1/s1","(2R)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol",[C][C][=Branch2][Ring2][O][=C][C][C][/C][=Branch2][Ring2][Ring1][=C][/C][C][/C][=Branch2][Ring1][O][=C][/C][C][C@@][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][/C][/C][C]
10747577,[C@H]1([C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,"The molecule is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol. It is a conjugate acid of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-).",447.0,-11.4,"InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1?,2-,3+,4-,5-,6?/m0/s1","[(2S,3R,5S,6S)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate",[C@H1][Branch2][=Branch1][Branch2][C@@H1][Branch2][Branch1][O][C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][=N][C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
6119,CC(C)(C(=O)O)N,"The molecule is a rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. It derives from a propionic acid and an isobutyric acid.",63.3,-2.8,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",2-amino-2-methylpropanoic acid,[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
176947,C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl,"The molecule is a dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a dichlorobenzene. It derives from a malonamic acid. It is a conjugate acid of a N-(3,4-dichlorophenyl)malonamate.",66.4,2.8,"InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)","3-(3,4-dichloroanilino)-3-oxopropanoic acid",[C][=C][C][=Branch2][Ring1][Ring2][=C][Branch1][S][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][Cl][Cl]
13918522,C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)[C@@H]1CC(CC2)(C)C)C,The molecule is the pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a beta-amyrin.,40.5,8.0,"InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1","(3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol",[C][C@@][C][C][C@@][Branch2][Branch1][#Branch2][C][=Branch2][Ring2][Branch1][=C][C@H1][Branch2][Ring1][#C][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][C][O][C@@H1][Ring2][Ring1][Branch2][C][C][Branch1][=Branch1][C][C][Ring2][Ring1][N][Branch1][C][C][C][C]
11029802,C[C@H]1C[C@]1(C(=O)O)N,The molecule is a non-proteinogenic alpha-amino acid that is 1-aminocyclopropanecarboxylic acid carrying an additional methyl substituent at position 2 on the cyclopropane ring. It is a member of cyclopropanes and a non-proteinogenic alpha-amino acid.,63.3,-2.6,"InChI=1S/C5H9NO2/c1-3-2-5(3,6)4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-,5-/m0/s1","(1S,2S)-1-amino-2-methylcyclopropane-1-carboxylic acid",[C][C@H1][C][C@][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
4149208,CCCCCCCCCCCC(=O)[O-],"The molecule is a medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a fatty acid anion 12:0 and an omega-methyl fatty acid anion. It is a conjugate base of a dodecanoic acid.",40.1,4.8,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1",dodecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
6436604,CC(C)(C)C(/C(=C\\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O,"The molecule is a member of the class of triazoles that is 1,2,4-triazole which is substituted at position 1 by a 1-(p-chlorophenyl)-3-hydroxy-4,4-dimethylpent-1-en-2-yl group. It is a member of monochlorobenzenes, a secondary alcohol and a member of triazoles.",50.9,3.6,"InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+","(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol",
121232639,CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O,The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.,149.0,15.2,"InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,41-43,45-48,50-51,53-55H,3-16,19-40H2,1-2H3,(H,49,52)/b18-17-/t41-,42+,43+,45-,46-,47+,48+/m0/s1","(Z)-N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracos-15-enamide",
161359,CNCCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O,"The molecule is a tryptamine alkaloid that is N-methyltryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a hallucinogen and a fungal metabolite. It is an organic phosphate, a tryptamine alkaloid and a secondary amino compound. It derives from a tryptamine. It is a conjugate acid of a baeocystin(1-).",94.6,-2.1,"InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)",[3-[2-(methylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate,[C][N][C][C][C][=C][N][C][=C][Ring1][Branch1][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O]
51351663,CC1=CC=C(C=C1)S(=O)(=O)OCCC2CC(OC2=O)(C)C,The molecule is a butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.,78.0,2.5,"InChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)20-14(12)16/h4-7,12H,8-10H2,1-3H3","2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][C][Branch1][=Branch1][O][C][Ring1][Branch1][=O][Branch1][C][C][C]
25034673,CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC)O,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, a methoxy group at position 3 and a methyl group at position 6. It has been isolated from Microdiplodia species. It has a role as a metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.",76.0,3.1,"InChI=1S/C15H12O5/c1-7-3-9(16)13-11(4-7)20-12-6-8(19-2)5-10(17)14(12)15(13)18/h3-6,16-17H,1-2H3","1,8-dihydroxy-3-methoxy-6-methylxanthen-9-one",[C][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][O][=O][O][O][C][O]
121232669,CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCC(=O)[O-])OO,"The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.",98.7,5.2,"InChI=1S/C22H35NO5/c1-2-3-4-5-10-13-16-20(28-27)17-14-11-8-6-7-9-12-15-18-21(24)23-19-22(25)26/h7-11,13-14,17,20,27H,2-6,12,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/p-1/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1","2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]acetate",
5280551,COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O,The molecule is a member of the class of 4'-methoxyisoflavones that is formononetin with a hydroxy group at the 2'position. It has a role as an anti-inflammatory agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a formononetin. It is a conjugate acid of a 2'-hydroxyformononetin(1-).,76.0,2.4,"InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3",7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)chromen-4-one,[C][O][C][=C][C][=Branch2][Ring1][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][O]
122164823,CCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O,The molecule is a galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group.,181.0,-1.4,"InChI=1S/C14H28O11S/c1-2-3-4-5-22-7-9(16)8-23-14-12(18)13(25-26(19,20)21)11(17)10(6-15)24-14/h9-18H,2-8H2,1H3,(H,19,20,21)/t9-,10-,11+,12-,13+,14-/m1/s1","[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-2-hydroxy-3-pentoxypropoxy]oxan-4-yl] hydrogen sulfate",[C][C][C][C][C][O][C][C@H1][Branch2][Ring1][P][C][O][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O]
45480569,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)O)O)O,The molecule is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. It has a role as an epitope.,316.0,-6.9,"InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1","N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][#Branch1][=Branch1][C@H1][Branch2][=Branch1][P][C@@H1][Branch2][=Branch1][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][=C][O][C@H1][Branch2][Branch1][Branch2][C@@H1][Branch2][Ring2][=C][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][O][O]
5281758,C/C=C\\C1=CC(=C(C=C1OC)OC)OC,"The molecule is a phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has a role as a plant metabolite. It is a phenylpropanoid and a member of methoxybenzenes.",27.7,3.0,"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-","1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene",
25246220,C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O,The molecule is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose. It is a conjugate base of an UDP-beta-L-arabinopyranose.,277.0,-6.7,"InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1","[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] phosphate",[C][C@@H1][Branch2][Branch1][S][C@@H1][Branch2][Branch1][O][C@H1][Branch2][Branch1][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][O][O][O]
9547521,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)COC(=O)C,"The molecule is a hydroxycalciol that is calcitriol with an acetoxy group at C-18. It has a role as a metabolite. It is a triol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol.",87.0,4.2,"InChI=1S/C29H46O5/c1-19(8-6-14-28(4,5)33)25-12-13-26-22(9-7-15-29(25,26)18-34-21(3)30)10-11-23-16-24(31)17-27(32)20(23)2/h10-11,19,24-27,31-33H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t19-,24-,25-,26+,27+,29+/m1/s1","[(3R,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]methyl acetate",
9931715,COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O,"The molecule is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a secondary alcohol. It derives from a gamma-butyrolactone.",92.7,3.2,"InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1","(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one",[C][O][C][=C][C][=Branch1][N][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][C@H1][Branch2][Ring1][O][C@@H1][C@H1][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][O]
44256593,C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O,The molecule is an O-acyl-L-carnitine in which the acyl group is specified as hexadecanedioyl. It is an O-(15-carboxypentadecanoyl)carnitine and an O-acyl-L-carnitine. It is a conjugate acid of an O-hexadecanedioyl-L-carnitine(1-).,104.0,5.9,"InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/t20-/m1/s1",(3R)-3-(15-carboxypentadecanoyloxy)-4-(trimethylazaniumyl)butanoate,[C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
138756230,C(CCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)CCN=[N+]=[N-],"The molecule is an oligosaccharide derivative that consists of the dodecasaccharide alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man linked at the reducing end glycosidically to a 6-azidohexyl group. It is an oligosaccharide derivative, a glycoside and an azide. It contains an alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-yl group.",863.0,-18.0,"InChI=1S/C72H121N3O55/c73-75-74-5-3-1-2-4-6-107-61-53(102)44(93)35(84)23(120-61)11-111-66-55(104)45(94)36(85)24(121-66)16-114-72-60(130-70-56(105)43(92)32(81)20(8-77)119-70)47(96)38(87)26(126-72)17-115-71-59(46(95)37(86)25(125-71)12-110-65-54(103)42(91)31(80)19(7-76)116-65)129-69-52(101)41(90)29(124-69)15-109-64-50(99)39(88)27(122-64)13-112-67-57(106)58(30(127-67)18-113-63-49(98)34(83)22(10-79)118-63)128-68-51(100)40(89)28(123-68)14-108-62-48(97)33(82)21(9-78)117-62/h19-72,76-106H,1-18H2/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+/m1/s1","(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-6-(6-azidohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-[(2R,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2R,3S,4S,5R)-5-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][P][=N][C][C][C][O][C@@H1][C@H1][Branch2][P][Ring1][C@H1][Branch2][S][=C][C@@H1][Branch2][S][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][#C][O][C@H1][Branch2][#C][=Branch1][C@@H1][Branch2][=C][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][N][=C][C@H1][Branch2][N][=Branch2][C@@H1][Branch2][N][Ring2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][C@@H1][C@H1][Branch2][Branch2][=Branch2][C@@H1][Branch2][Branch2][Ring2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][C@@H1][C@H1][Branch2][#Branch1][=Branch1][C@@H1][Branch2][=Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][C@@H1][C@H1][Branch2][=Branch1][Ring1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][C@@H1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][O][C@@H1][C@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][C@@H1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][O][O][O][O][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O][O][C][C][N][=N+1][=N-1]
132274128,CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)CO)O)O,"The molecule is an amino oligosaccharide that is a branched dodecasaccharide derivative comprising N-acetylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in human thyroglobulin. It is an amino oligosaccharide, a N-glycan derivative and a glucosamine oligosaccharide.",1080.0,-24.9,"InChI=1S/C85H141N5O64/c1-19(100)86-37-24(105)6-85(84(130)131,153-68(37)42(107)25(106)7-91)154-72-46(111)29(11-95)139-83(63(72)128)149-65-31(13-97)140-74(39(51(65)116)88-21(3)102)132-16-34-47(112)69(150-76-41(90-23(5)104)53(118)66(32(14-98)142-76)147-79-58(123)55(120)44(109)27(9-93)137-79)60(125)78(143-34)134-18-36-49(114)71(61(126)81(144-36)148-67-33(15-99)141-75(40(52(67)117)89-22(4)103)146-64-30(12-96)135-73(129)38(50(64)115)87-20(2)101)152-82-62(127)70(151-80-59(124)56(121)45(110)28(10-94)138-80)48(113)35(145-82)17-133-77-57(122)54(119)43(108)26(8-92)136-77/h24-83,91-99,105-129H,6-18H2,1-5H3,(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,130,131)/t24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58+,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73+,74+,75-,76-,77-,78-,79-,80+,81-,82+,83-,85-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch3][Ring1][Ring1][=C][C][C@@][Branch1][#C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][C@H1][Branch2][P][=C][C@H1][Branch2][P][Branch2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][S][Branch2][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][C@@H1][C@H1][Branch2][=C][#C][C@@H1][Branch2][O][=Branch2][C@@H1][Branch2][O][Ring2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][#Branch2][=Branch1][C@@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][N][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][O][C@@H1][C@H1][Branch2][Branch1][=N][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][O]
4075158,CCCCCCCCCCCCCC(=O)[O-],"The molecule is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.",40.1,5.9,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1",tetradecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
309,C(C(=CC(=O)O)C(=O)O)C(=O)O,"The molecule is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-).",112.0,-1.0,"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)","prop-1-ene-1,2,3-tricarboxylic acid",[C][Branch1][#C][C][=Branch1][#Branch1][=C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
17592,CC1=CC(=CC(=C1C)C)OC(=O)NC,"The molecule is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 3,4,5-trimethylphenol.",38.3,2.7,"InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)","(3,4,5-trimethylphenyl) N-methylcarbamate",[C][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][O][C][=Branch1][C][=O][N][C]
25171912,CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O,"The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid, a polyacyl alpha,alpha-trehalose derivative and an octanoate ester. It derives from an alpha,alpha-trehalose.",253.0,12.3,"InChI=1S/C48H88O16S/c1-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-33(3)28-34(4)29-35(5)30-36(6)46(55)62-43-41(53)38(32-50)60-48(45(43)61-39(51)27-25-22-12-10-8-2)63-47-44(64-65(56,57)58)42(54)40(52)37(31-49)59-47/h30,33-35,37-38,40-45,47-50,52-54H,7-29,31-32H2,1-6H3,(H,56,57,58)/b36-30+/t33-,34-,35-,37+,38+,40+,41+,42-,43-,44+,45+,47+,48+/m0/s1","[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate",
91858192,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)CO)O)O,"The molecule is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.",286.0,-5.8,"InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)39-18-15(32)10(5-27)36-20(35)19(18)40-22-12(24-7(2)29)17(34)14(31)9(4-26)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15+,16-,17-,18+,19-,20?,21+,22+/m1/s1","N-[(2S,3R,4R,5S,6R)-2-[(3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][P][C@@H1][Branch2][Branch1][N][C@H1][Branch2][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][O][C@H1][Branch2][Ring2][Branch1][O][C][Branch2][Ring1][#C][C@@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][C][O][O][O]
900,CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O,The molecule is a hexosamine phosphate having the phospho group at the 1-position. It is a conjugate acid of a N-acetyl-D-hexosamine 1-phosphate(2-).,166.0,-3.7,"InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)","[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate",[C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][Branch2][Ring1][Ring1][C][Branch1][=C][O][C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][O][O]
50897,CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,"The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. It is a carboxylic ester, an organofluorine compound, a member of pyridines and an aromatic ether. It derives from a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a butan-1-ol.",57.6,4.5,"InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3",butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate,[C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
5283662,C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,"The molecule is a member of phytosterols, an ergostanoid, a 9xi-episterol and a Delta(7)-sterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.",20.2,8.4,"InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1","(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",[C][C@H1][Branch1][N][C][C][C][=Branch1][C][=C][C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C][Ring1][=Branch1][=C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
5375048,C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O,"The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid. It is a conjugate acid of an (E)-3-(indol-3-yl)acrylate(1-).",53.1,2.2,"InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+",(E)-3-(1H-indol-3-yl)prop-2-enoic acid,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O]
439436,CNCCOP(=O)(O)O,The molecule is the O-phospho derivative of N-methylethanolamine. It derives from a N-methylethanolamine. It is a conjugate acid of a N-methylethanolaminium phosphate(1-).,78.8,-4.3,"InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)",2-(methylamino)ethyl dihydrogen phosphate,[C][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
5282409,CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O,"The molecule is the maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a carbinoxamine.",100.0,,"InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-","(Z)-but-2-enedioic acid;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine",
11757884,C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](CCC4=C)O)C,"The molecule is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 25-O-(beta-D-glucuronate).",137.0,4.8,"InChI=1S/C33H52O8/c1-19-10-13-23(34)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)41-31-28(37)26(35)27(36)29(40-31)30(38)39/h11-12,20,23-29,31,34-37H,1,6-10,13-18H2,2-5H3,(H,38,39)/b21-11+,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31+,33-/m1/s1","(2S,3S,4S,5R,6S)-6-[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",
92827,CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O,"The molecule is a deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency. It has a role as a human blood serum metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, a tertiary alpha-hydroxy ketone and a deoxycortisol.",74.6,1.7,"InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1","(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one",[C][C][=Branch1][C][=O][C@][Branch2][Ring2][Branch1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][O][C][O]
86289836,C[C@H](CCCCCCCCCCC[C@H](CC(=O)O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid that is (15R)-15-hydroxypalmitic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (15R)-15-hydroxypalmitic acid.",77.8,4.1,"InChI=1S/C16H32O4/c1-14(17)11-9-7-5-3-2-4-6-8-10-12-15(18)13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)/t14-,15-/m1/s1","(3R,15R)-3,15-dihydroxyhexadecanoic acid",[C][C@H1][Branch2][Ring1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O]
16115401,C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)[C@@H](C)O,"The molecule is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of 1,3-oxazoles, a member of 1,3-thiazoles and a macrocycle.",216.0,1.8,"InChI=1S/C22H26N6O5S2/c1-8(2)14-21-24-12(6-34-21)17(30)23-9(3)20-28-16(11(5)33-20)19(32)27-15(10(4)29)22-25-13(7-35-22)18(31)26-14/h6-10,14-15,29H,1-5H3,(H,23,30)(H,26,31)(H,27,32)/t9-,10-,14-,15-/m1/s1","(4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-4,7-dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione",[C][C@@H1][C][=N][C][=Branch1][Branch2][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O]
25244784,CC/C=C\\C/C=C\\CCC/C=C/C=C/C=C\\CCCC(=O)[O-],"The molecule is the conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid.",40.1,6.5,"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15-","(5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoate",
10473054,CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)OC)O,"The molecule is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a carbopolycyclic compound, a member of phenols, an aromatic ether and a member of p-quinones.",80.7,4.1,"InChI=1S/C21H18O5/c1-3-10-7-11-9-14(23)18-19(16(11)13(22)8-10)20(24)12-5-4-6-15(26-2)17(12)21(18)25/h4-6,9-10,23H,3,7-8H2,1-2H3/t10-/m0/s1","(3S)-3-ethyl-6-hydroxy-8-methoxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione",[C][C][C@H1][C][C][=C][C][=Branch2][Ring2][Branch1][=C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][O][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O][C][O]
11339376,COCCOCCOCCOCCOCCOCCOCCOCCOCCO,The molecule is nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a nonaethylene glycol.,103.0,-1.8,"InChI=1S/C19H40O10/c1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h20H,2-19H2,1H3",2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol,[C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
148386,CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O,The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has a role as a xenobiotic.,101.0,2.7,"InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)",2-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid,[C][C][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
50906608,C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC)O)NC(=O)CC(C)(C)O,"The molecule is an amino monosaccharide consisting of D-glucose having a 3-hydroxy-3-methylbutanamido group at the 4-position, a 2-O-methyl group and lacking the 6-hydroxy group.",108.0,-1.1,"InChI=1S/C12H23NO6/c1-6-8(13-7(14)5-12(2,3)17)9(15)10(18-4)11(16)19-6/h6,8-11,15-17H,5H2,1-4H3,(H,13,14)/t6-,8-,9+,10-,11-/m1/s1","N-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide",[C][C@@H1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][C][O][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O]
3246853,C1[C@H]([C@@H]([C@H]([C@H]1O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O,"The molecule is a prostanoid that is prostaglandin E2-UM in which the oxo group at position 9 has been reduced to the corresponding alcohol (alpha-configuration). It has a role as a metabolite. It is a prostanoid, an oxo dicarboxylic acid, a secondary alcohol and a ketone.",132.0,-0.4,"InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-,14+/m1/s1","8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid",[C][C@H1][Branch2][Ring1][P][C@@H1][Branch1][#C][C@H1][Branch1][Branch1][C@H1][Ring1][Branch1][O][C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][O]
71464674,CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)N,The molecule is a tetrapeptide composed of L-aspartic acid and three L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid and a L-valine.,188.0,-4.0,"InChI=1S/C19H34N4O7/c1-8(2)13(21-16(26)11(20)7-12(24)25)17(27)22-14(9(3)4)18(28)23-15(10(5)6)19(29)30/h8-11,13-15H,7,20H2,1-6H3,(H,21,26)(H,22,27)(H,23,28)(H,24,25)(H,29,30)/t11-,13-,14-,15-/m0/s1",(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid,[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N]
56601862,C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC(=O)[C@H]4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O,"The molecule is a triterpenoid saponin that is (3beta,16alpha)-3,16-dihydroxy-12-oxooleanan-28-al attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin, a cyclic terpene ketone, an aldehyde and a secondary alcohol. It derives from a hydride of an oleanane.",292.0,1.4,"InChI=1S/C47H76O18/c1-42(2)12-13-47(20-50)21(15-42)30-22(51)14-27-44(5)10-9-29(43(3,4)26(44)8-11-45(27,6)46(30,7)16-28(47)52)64-41-38(65-40-37(59)35(57)32(54)24(18-49)62-40)33(55)25(19-60-41)63-39-36(58)34(56)31(53)23(17-48)61-39/h20-21,23-41,48-49,52-59H,8-19H2,1-7H3/t21-,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47+/m0/s1","(4aR,5R,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-5-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carbaldehyde",[C][C@][C][C][C@@H1][Branch2][Branch1][=N][C][Branch2][Branch1][Branch1][C@@H1][Ring1][=Branch1][C][C][C@@][Branch2][Ring2][O][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][C@H1][C@][Ring1][#Branch1][Branch2][Ring1][O][C][C@H1][Branch2][Ring1][Branch1][C@@][Branch1][S][C@H1][Ring1][=Branch1][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=O][O][C][C][Branch1][C][C][C][O][C@H1][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=C][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
91666374,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate base of a CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-).,263.0,9.9,"InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11,13,17,19,22,24,28,30,37-38,42-43,47-49,56-57H,3-10,12,14-16,18,20-21,23,25-27,29,31-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,19-17-,24-22-,30-28-/t42-,43-,47-,48-,49-/m1/s1","[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate",
25217850,C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N,"The molecule is a tripeptide composed of L-aspartic acid, L-glutamine and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-arginine.",266.0,-6.7,"InChI=1S/C15H27N7O7/c16-7(6-11(24)25)12(26)21-8(3-4-10(17)23)13(27)22-9(14(28)29)2-1-5-20-15(18)19/h7-9H,1-6,16H2,(H2,17,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)(H4,18,19,20)/t7-,8-,9-/m0/s1",(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid,[C][Branch2][Ring2][Branch2][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][N][=C][Branch1][C][N][N]
11236201,CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl,"The molecule is a carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively. It is a carbobicyclic compound, a cyclic ketone, an organic sulfide, a sulfone, a member of monochlorobenzenes and an aromatic ketone.",102.0,4.4,"InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3",3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
46907870,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and azelaoyl groups at positions 1 and 2 respectively. It derives from a nonanedioic acid. It is a conjugate acid of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-).",149.0,7.9,"InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/t30-/m1/s1",[(2R)-2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
10241,C1=CC=C2C(=C1)C3=CC=CC=C3C2=O,The molecule is the simplest member of the class fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has a role as a fungal xenobiotic metabolite.,17.1,3.6,InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H,fluoren-9-one,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
53262299,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)[NH3+],"The molecule is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid.",333.0,-8.4,"InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-2/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1","(2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][C][C@@H1][Branch2][Branch1][=N][C@H1][Branch2][Branch1][Ring2][O][C@@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][C][=Branch1][C][=O][O-1][O][NH3+1]
442431,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O,"The molecule is a disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an anti-inflammatory agent, an antioxidant and a metabolite. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a rutinoside. It derives from a (S)-naringenin.",225.0,-1.1,"InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1","(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one",[C][C@H1][C@@H1][Branch2][=Branch1][N][C@H1][Branch2][=Branch1][#Branch1][C@H1][Branch2][=Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Branch1][Ring2][C@@H1][Branch2][Ring2][#C][C@H1][Branch2][Ring2][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][C][=O][C][C@H1][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][O][O][O]
5364778,CCC/C=C/C(=O)OCC,The molecule is a fatty acid ethyl ester of 2-hexenoic acid. It has a role as a metabolite. It derives from a 2-hexenoic acid.,26.3,2.3,"InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+",ethyl (E)-hex-2-enoate,[C][C][C][/C][=C][/C][=Branch1][C][=O][O][C][C]
70679223,CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O,The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.,169.0,16.3,"InChI=1S/C51H101NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(55)52-43(41-60-51-50(59)49(58)48(57)45(40-53)61-51)47(56)44(54)38-35-32-29-27-26-28-31-34-37-42(2)3/h42-45,47-51,53-54,56-59H,4-41H2,1-3H3,(H,52,55)/t43-,44+,45+,47-,48+,49-,50+,51+/m0/s1","N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]octacosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O]
102571772,CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)[O-])O,"The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (13R)-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an intermediate in 13-series resolvins biosynthesis from DPA (omega-3). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoic acid.",60.4,6.2,"InChI=1S/C22H34O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,12-13,15-16,18,21,23H,2,5,8,10-11,14,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,12-9-,16-13-,18-15+/t21-/m0/s1","(7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosa-7,10,14,16,19-pentaenoate",
19099096,CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC,The molecule is a wax ester resulting from the formal condensation of the carboxy group of heptadecanoic acid with the hydroxy group of palmityl alcohol. It derives from a heptadecanoic acid and a hexadecan-1-ol.,26.3,15.7,"InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3",hexadecyl heptadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
441490,CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC,The molecule is a dialkyl ketone that is nonacosane substituted by an oxo group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.,17.1,13.5,"InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3",nonacosan-10-one,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C]
10507084,CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)O,"The molecule is an oligosaccharide sulfate formed by sulfating methyl 6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranoside at O-6 of each glucose residue. It is an oligosaccharide derivative, a glycoside and an oligosaccharide sulfate. It is a conjugate acid of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-).",282.0,-5.5,"InChI=1S/C13H24O17S2/c1-25-12-10(18)8(16)11(5(29-12)3-27-32(22,23)24)30-13-9(17)7(15)6(14)4(28-13)2-26-31(19,20)21/h4-18H,2-3H2,1H3,(H,19,20,21)(H,22,23,24)/t4-,5-,6-,7+,8-,9-,10-,11-,12-,13-/m1/s1","[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate",[C][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch2][Branch1][Ring2][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][O][O][O]
70788977,CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)O)O)O)O,"The molecule is a linear amino trisaccharide consisting of a sialyl residue linked (2->6) to a galactosyl residue that in turn is linked (1->4) to an O-6-sulfated glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.",396.0,-8.1,"InChI=1S/C25H42N2O22S/c1-7(29)26-13-9(31)3-25(24(39)40,49-21(13)15(33)10(32)4-28)44-5-11-16(34)18(36)19(37)23(47-11)48-20-12(6-45-50(41,42)43)46-22(38)14(17(20)35)27-8(2)30/h9-23,28,31-38H,3-6H2,1-2H3,(H,26,29)(H,27,30)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1","(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch1][Ring2][C][C@@][Branch1][#C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C@@H1][C@@H1][Branch2][Branch1][Ring1][C@@H1][Branch2][Ring2][=C][C@H1][Branch2][Ring2][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][O][O]
14647435,CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O,"The molecule is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-Dgalactosyl residue and an N-acetyl-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2 with undefined anomeric stereochemistry at the reducing-end galactose residue. It has a role as an epitope. It is an amino oligosaccharide and an amino pentasaccharide.",569.0,-11.8,"InChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,75-33(21)24(57)16(56)6-46)74-18(8-48)26(59)34-22(44-12(2)52)15(55)5-42(76-34,40(67)68)77-35-30(63)38(72-31-19(9-49)69-36(64)29(62)28(31)61)71-20(10-50)32(35)73-37-23(45-13(3)53)27(60)25(58)17(7-47)70-37/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36?,37-,38-,41+,42-/m0/s1","(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch2][Branch2][C][C@@][Branch2][Branch1][Branch2][O][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring2][#C][C@@H1][Branch1][Ring1][C][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][Branch1][=C][C@@H1][Branch2][Ring2][=Branch1][O][C@@H1][Branch2][Ring1][#C][C@@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][C][O][O][C@@H1][C@H1][Branch1][=C][O][C][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][O][O]
24889972,C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N)O,"The molecule is a tripeptide composed of L-lysine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-aspartic acid and a L-tyrosine.",205.0,-7.4,"InChI=1S/C19H28N4O7/c20-8-2-1-3-13(21)17(27)22-14(10-16(25)26)18(28)23-15(19(29)30)9-11-4-6-12(24)7-5-11/h4-7,13-15,24H,1-3,8-10,20-21H2,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t13-,14-,15-/m0/s1","(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid",[C][=C][C][=Branch2][Ring2][O][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][O]
25058784,C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)O)C)C)/C,"The molecule is a chondramide formally obtained from N-[(2S,4E,6R,7R)-7-hydroxy-2,4,6-trimethyloct-4-enoyl]-L-alanyl-Nalpha-methyl-D-tryptophanyl-beta-R-beta-tyrosine by intramolecular condensation of the alcoholic hydroxy group with the carboxy group of the beta-tyrosine residue. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols.",141.0,4.3,"InChI=1S/C35H44N4O6/c1-20-15-21(2)24(5)45-32(41)18-30(25-11-13-27(40)14-12-25)38-34(43)31(17-26-19-36-29-10-8-7-9-28(26)29)39(6)35(44)23(4)37-33(42)22(3)16-20/h7-15,19,21-24,30-31,36,40H,16-18H2,1-6H3,(H,37,42)(H,38,43)/b20-15+/t21-,22+,23+,24-,30-,31-/m1/s1","(4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone",[C][C@H1][C][/C][=Branch2][=Branch1][#Branch2][=C][/C@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#C][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][Ring1][Branch1][=O][C][C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][/C]
5460350,C1=CC(=C(C=C1CC(=O)[O-])O)O,"The molecule is a dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a phenylacetate. It is a conjugate base of a (3,4-dihydroxyphenyl)acetic acid.",80.6,1.1,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1","2-(3,4-dihydroxyphenyl)acetate",[C][=C][C][=Branch1][#C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1][O][O]
441257,COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"The molecule is isoipecoside in which the acetyl group attaced to the nitrogen is replaced by hydrogen. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines and a methyl ester. It is a conjugate base of a deacetylisoipecoside(1+).",187.0,-0.3,"InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1","methyl (2S,3R,4S)-4-[[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate",[C][O][C][=Branch1][C][=O][C][=C][O][C@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][=Branch2][C@@H1][Ring1][=Branch1][C][C@H1][C][=C][C][=Branch1][=C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][O][O][C][=C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
72193705,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA.",400.0,1.2,"InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,6,9,12,15,18,21-heptaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
25201364,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O,The molecule is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-galactoside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-galactoside.,189.0,0.8,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15+,17+,18-,21+/m1/s1","7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-olate",[C][=C][C][=Branch2][Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O-1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
4478249,C1COCC[NH+]1CCS(=O)(=O)[O-],"The molecule is a Good's buffer substance, pKa = 6.15 at 20 ℃. It is a zwitterion and a MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholino)ethanesulfonic acid.",79.2,-3.6,"InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)",2-morpholin-4-ium-4-ylethanesulfonate,[C][C][O][C][C][NH1+1][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
439357,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,The molecule is d-Galactopyranose having alpha-configuration at the anomeric centre. It has a role as a mouse metabolite. It is an enantiomer of an alpha-L-galactose.,110.0,-2.6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1","(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol",[C][Branch2][Ring1][Branch1][C@@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O]
3083016,CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N,The molecule is an 8 amino acid oligopeptide fragment of kinetensin lacking the C-terminal L-leucine residue. It has a role as a histamine releasing agent and a human metabolite. It is a conjugate base of a kinetensin (1-8)(2+).,436.0,-3.0,"InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/t28-,29-,34-,35-,36-,37-,38-,39-,40-/m0/s1","(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid",[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Branch2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N]
439460,C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O,"The molecule is the 3-hydroxy derivative of N(6),N(6),N(6)-trimethyl-L-lysine It has a role as a human metabolite and a mouse metabolite. It is a quaternary ammonium ion and a N(6),N(6),N(6)-trimethyl-L-lysine. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.",83.6,-3.2,"InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1",[(5S)-5-amino-5-carboxy-4-hydroxypentyl]-trimethylazanium,[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O]
91859299,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O,The molecule is a glycosylglucose that is alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and an alpha-D-glucose.,169.0,-4.2,"InChI=1S/C12H22O10/c1-3-5(14)6(15)9(18)12(20-3)22-10-4(2-13)21-11(19)8(17)7(10)16/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8+,9-,10+,11-,12-/m0/s1","(2S,3S,4R,5S,6S)-2-methyl-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",[C][C@H1][C@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][S][C@@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][=C][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][O][O][O]
65728,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,"The molecule is a cholestanoid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a Delta(7)-sterol.",20.2,8.3,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1","(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",[C][C@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C][Ring1][=Branch1][=C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
447715,CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O,"The molecule is a dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. It has a role as a farnesoid X receptor agonist and a hepatoprotective agent. It is a dihydroxy-5beta-cholanic acid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a chenodeoxycholic acid.",77.8,5.7,"InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1","(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",[C][C][C@@H1][C@@H1][C][C@@H1][Branch2][Ring2][N][C][C][C@@][Ring1][=Branch1][Branch2][Ring2][Ring1][C@H1][C][C][C@][Branch2][Ring1][O][C@H1][Branch1][Branch2][C@@H1][Ring1][=Branch1][C@@H1][Ring1][=C][O][C][C][C@@H1][Ring1][Branch2][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][O]
656671,[O-]S(=O)S(=O)(=O)[O-].[Na+].[Na+],The molecule is an inorganic sodium salt composed of sodium and disulfite ions in a 2:1 ratio. It has a role as a food antioxidant. It contains a disulfite.,125.0,,"InChI=1S/2Na.H2O5S2/c;;1-6(2)7(3,4)5/h;;(H,1,2)(H,3,4,5)/q2*+1;/p-2",,[O-1][S][=Branch1][C][=O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Na+1].[Na+1]
4711697,COC1=CC2=C(C=C1)N(C=C2CC(=O)O)C(=O)C3=CC=C(C=C3)Cl,"The molecule is indole-3-acetic acid substituted on nitrogen with a 4-chlorobenzoyl group and at C-5 by a methoxy group. It is a member of indole-3-acetic acids, a N-acylindole and a member of monochlorobenzenes.",68.5,3.9,"InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)",2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetic acid,[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][O][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl]
52921608,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O,"The molecule is an amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactopyranose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide.",278.0,-6.9,"InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1","N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][O][C@@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][O][O][C@H1][Ring1][=Branch1][O][C][C@@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
71464583,C1=C(C(=CC(=O)C1=O)NCCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N,"The molecule is an L-lysine derivative in which one of the amino hydrogens at N(6)-amino is substituted by a 6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl group. It is a L-lysine derivative, a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a member of 1,2-benzoquinones.",173.0,-6.2,"InChI=1S/C15H21N3O6/c16-9(14(21)22)3-1-2-4-18-11-7-13(20)12(19)6-8(11)5-10(17)15(23)24/h6-7,9-10,18H,1-5,16-17H2,(H,21,22)(H,23,24)/t9-,10-/m0/s1","(2S)-2-amino-6-[[6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]hexanoic acid",[C][=C][Branch2][Ring1][O][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=O][N][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
5280533,CC(C)/C(=C/C(=O)O)/C(=O)O,The molecule is the 2-isopropyl derivative of maleic acid. It has a role as an Escherichia coli metabolite. It derives from a maleic acid. It is a conjugate acid of a 2-isopropylmaleate(2-).,74.6,0.7,"InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-",(Z)-2-propan-2-ylbut-2-enedioic acid,[C][C][Branch1][C][C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O][/C][=Branch1][C][=O][O]
53714398,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CO)N)O)N,"The molecule is an L-serine derivative that is the ester obtained by formal condensation of the carboxy group of L-serine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-serine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.",238.0,-6.8,"InChI=1S/C13H19N6O9P/c14-5(1-20)13(22)28-9-6(2-26-29(23,24)25)27-12(8(9)21)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H2,15,16,17)(H2,23,24,25)/t5-,6+,8+,9+,12+/m0/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-amino-3-hydroxypropanoate",[C][=N][C][=Branch2][Branch1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring1][#C][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][O][N]
8328,C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O,"The molecule is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 5. It derives from a hydride of an anthracene.",74.6,3.7,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H","1,5-dihydroxyanthracene-9,10-dione",[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O]
7913,C(=O)(N)NC(=O)N,The molecule is a member of the class of condensed ureas that is the compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed.,98.2,-0.7,"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",carbamoylurea,[C][=Branch1][C][=O][Branch1][C][N][N][C][=Branch1][C][=O][N]
69435,C[C@@H]([C@H](C(=O)O)N)O,The molecule is an optically active form of threonine having D-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a threonine and a D-alpha-amino acid. It is a conjugate base of a D-threoninium. It is a conjugate acid of a D-threoninate. It is an enantiomer of a L-threonine. It is a tautomer of a D-threonine zwitterion.,83.6,-2.9,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1","(2R,3S)-2-amino-3-hydroxybutanoic acid",[C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O]
11966252,C(=C(/C(=O)O)\\Cl)\\C(=O)C(C(=O)O)Cl,"The molecule is an alpha,omega-dicarboxylic acid that is hexanedioic acid containing a double bond between positions 2 and 3, an oxo group at position 4, and two chlorine atoms (at positions 2 and 5). It is an oxo dicarboxylic acid, an alpha,omega-dicarboxylic acid and an organochlorine compound. It derives from a 4-oxohex-2-enedioic acid. It is a conjugate acid of a 2,5-dichloro-4-oxohex-2-enedioate(2-).",91.7,1.0,"InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1-","(Z)-2,5-dichloro-4-oxohex-2-enedioic acid",
154234,CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C,"The molecule is a member of the class of guanidines that is used (as its trihydrate) for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an antiviral drug and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of cyclopentanols, a member of acetamides, a member of guanidines and a 3-hydroxy monocarboxylic acid. It contains a peramivir hydrate.",151.0,0.0,"InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1","(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][Branch2][C@H1][C@@H1][Branch1][=C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][Branch1][O][C][=Branch1][C][=O][O][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C]
85782,C1=CC(=C(C=C1C(C(=O)O)O)O)O,"The molecule is a catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa. It has a role as an antioxidant, a drug metabolite, a human metabolite and a mouse metabolite. It is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a mandelic acid. It is a conjugate acid of a 3,4-dihydroxymandelate.",98.0,-0.6,"InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)","2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid",[C][=C][C][=Branch2][Ring1][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O]
44567151,CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(CC[C@@H](C2(C)C)O)C,"The molecule is a triterpenoid isolated from Lansium domesticum. It has a role as a plant metabolite. It is a triterpenoid, a diol and a member of octahydronaphthalenes.",40.5,7.2,"InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-26,31-32H,1,9,11-18H2,2-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1","(2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol",[C][C][=C][C][C@@H1][C@@][Branch2][Ring1][P][C@H1][Ring1][=Branch1][C][C][C@H1][C][=Branch1][C][=C][C][C][C@@H1][C@@][Ring1][#Branch1][Branch1][=C][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][Branch1][#C][C][C][C@@H1][Branch1][=Branch2][C][Ring2][Ring1][Branch2][Branch1][C][C][C][O][C]
2126,CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C,"The molecule is an amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist. It has a role as a retinoic acid receptor alpha/beta agonist and an antineoplastic agent. It is an amidobenzoic acid and a member of tetralins.",66.4,5.4,"InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)","4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid",[C][C][Branch2][Ring2][O][C][C][C][Branch2][Ring1][P][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Branch1][C][C][C][C]
3330960,C[N+](C)(C)CCOP(=O)([O-])[O-],The molecule is the organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a phosphocholine.,72.4,-1.7,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1",2-(trimethylazaniumyl)ethyl phosphate,[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
53952360,C1=CC(=CC=C1CS(=O)(=O)CC2=CC=C(C=C2)O)O,"The molecule is a sulfone compound having two S-4-hydroxybenzyl substituents. Isolated from the tuber of Gastrodia elata, it exhibits inhibitory effect on platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a sulfone and a member of phenols.",83.0,1.9,"InChI=1S/C14H14O4S/c15-13-5-1-11(2-6-13)9-19(17,18)10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2",4-[(4-hydroxyphenyl)methylsulfonylmethyl]phenol,[C][=C][C][=Branch2][Ring1][#Branch2][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
21117695,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)[O-])O)C)O,The molecule is conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3. It is a conjugate base of a cortisol 21-sulfate.,149.0,0.6,"InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1","[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] sulfate",[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@H1][Branch2][Ring1][S][C][C@][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][C][C][C@@][Ring1][Branch1][Branch1][#C][C][=Branch1][C][=O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][O]
52923465,CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,The molecule is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and eicosanoyl respectively. It derives from a docosanoic acid and an icosanoic acid.,111.0,18.9,"InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/t48-/m1/s1",[(2R)-3-docosanoyloxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
164950,COC1=C2C=COC2=NC3=C1C=CC=C3O,"The molecule is a quinoline alkaloid that is furo[2,3-b]quinoline substituted by a methoxy and a hydroxy group at positions 4 and 8 respectively. It has a role as a metabolite. It is a quinoline alkaloid, an organic heterotricyclic compound, a cyclic ether, a member of phenols and an aromatic ether.",55.5,2.5,"InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3","4-methoxyfuro[2,3-b]quinolin-8-ol",[C][O][C][=C][C][=C][O][C][Ring1][Branch1][=N][C][=C][Ring1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O]
10312147,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O,"The molecule is an anthocyanin cation that is cyanidin(1+) carrying a beta-D-xylosyl-(1->2)-beta-D-galactosyl substituent at position 3. It is an anthocyanin cation, an anthocyanidin glycoside and a disaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside](1-).",240.0,,"InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1","(2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",[C][C@H1][Branch2][=Branch1][N][C@@H1][Branch2][=Branch1][#Branch1][C@H1][Branch2][=Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][Branch1][C@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][#Branch2][O][C@H1][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][O+1][=C][Ring1][#Branch2][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][C][O][O][O][O][O][O]
8189,COCCOCCOCCOC,"The molecule is a polyether that consists of dodecane in which the carbon atoms at positions 2, 5, 8 and 11 are replaced by oxygen atoms. It has a role as a solvent.",36.9,-0.5,"InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane,[C][O][C][C][O][C][C][O][C][C][O][C]
5283265,CC(C)CCCCCCCCCCCCCO,The molecule is a long-chain primary fatty alcohol that is pentadecan-1-ol substituted by a methyl group at position 14. It derives from a hydride of a pentadecane.,20.2,7.0,"InChI=1S/C16H34O/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3",14-methylpentadecan-1-ol,[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
71464690,C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)O)N,"The molecule is a tripeptide composed of L-alanine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-cysteine and a glycine.",123.0,-4.0,"InChI=1S/C8H15N3O4S/c1-4(9)7(14)11-5(3-16)8(15)10-2-6(12)13/h4-5,16H,2-3,9H2,1H3,(H,10,15)(H,11,14)(H,12,13)/t4-,5-/m0/s1",2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid,[C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][N]
70678600,CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O,"The molecule is a mannosylinositol phosphorylceramide compound having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-).",442.0,7.2,"InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(63)59(76)61-40(41(62)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-81-87(77,78)86-58-54(74)50(70)49(69)53(73)57(58)84-60-55(75)45(65)44(64)43(83-60)39-82-88(79,80)85-56-51(71)47(67)46(66)48(68)52(56)72/h40-58,60,62-75H,3-39H2,1-2H3,(H,61,76)(H,77,78)(H,79,80)/t40-,41+,42?,43+,44+,45-,46?,47-,48+,49+,50+,51+,52+,53-,54+,55-,56?,57+,58+,60-/m0/s1","[(2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxymethyl]oxan-2-yl]oxycyclohexyl] hydrogen phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][=Branch2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][#Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch2][=Branch1][=Branch2][C@@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][O][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][O][O][O][O][O][O][O][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
443879,CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2,"The molecule is a tertiary amine. It has a role as a muscarinic antagonist, a muscle relaxant and an antispasmodic drug. It derives from a p-cresol.",23.5,5.6,"InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1",2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol,[C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch1][S][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
86583455,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(C(=O)O)O,"The molecule is an ultra-long-chain fatty acid that is (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoate.",57.5,11.4,"InChI=1S/C32H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(33)32(34)35/h6-7,9-10,12-13,15-16,18-19,31,33H,2-5,8,11,14,17,20-30H2,1H3,(H,34,35)/b7-6-,10-9-,13-12-,16-15-,19-18-","(14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriaconta-14,17,20,23,26-pentaenoic acid",
24414,[O-]S(=O)(=O)[O-].[Ba+2],"The molecule is a metal sulfate with formula BaO4S. Virtually insoluble in water at room temperature, it is mostly used as a component in oil well drilling fluid it occurs naturally as the mineral barite. It has a role as a radioopaque medium. It is a barium salt and a metal sulfate.",88.6,,"InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2",barium(2+);sulfate,[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Ba+2]
5281875,CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C,"The molecule is a member of the class of hydrazones that is used as an insecticide for control of ants and cockroaches. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an insecticide. It is a hydrazone, a member of pyrimidines, a member of (trifluoromethyl)benzenes, an olefinic compound and a member of guanidines.",48.8,6.4,"InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+","N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine",[C][C][Branch2][Branch1][Branch2][C][N][=C][Branch1][Branch1][N][C][Ring1][=Branch1][N][N][=C][Branch2][Ring1][Branch1][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C]
25203408,C([C@@H](C(=O)[O-])[NH3+])SS(=O)(=O)[O-],The molecule is an alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3. It is a conjugate base of a S-sulfo-L-cysteine.,159.0,-3.5,"InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1",(2R)-2-azaniumyl-3-sulfonatosulfanylpropanoate,[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][S][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
5280453,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,"The molecule is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. It has a role as a bone density conservation agent, an antipsoriatic, an immunomodulator, an antineoplastic agent, a calcium channel modulator, a nutraceutical, a vitamin, a calcium channel agonist, a metabolite, a hormone, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.",60.7,5.1,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1","(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",
6436246,C/C=C(/C)\\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3,"The molecule is an alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as an anti-inflammatory agent, an apoptosis inducer, a hepatoprotective agent, an antineoplastic agent, a rat metabolite and a plant metabolite. It is a furanocoumarin and an alpha,beta-unsaturated carboxylic ester. It derives from an angelic acid.",61.8,3.7,"InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1","2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate",
121935,CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O,"The molecule is an oxysterol that is cholesterol substituted by a hydroxy group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.",40.5,6.9,"InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1","(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",[C][C][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch2][Ring2][Ring2][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O]
5460809,C1=CC(=CC=C1C[C@H](C(=O)O)N)[O],The molecule is a tyrosinyl radical. It derives from a D-tyrosine. It is a conjugate base of a D-tyrosinyl radical cation. It is an enantiomer of a L-tyrosinyl radical.,64.3,-2.3,"InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1",,[C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][OH0]
70678694,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O,"The molecule is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d20:0/26:0).",288.0,14.4,"InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/p-1/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1","[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch2][Ring2][=Branch2][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][O][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][C@@H1][Branch2][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
71581184,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O,The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.,89.8,12.5,"InChI=1S/C35H71NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-34(39)36-32(30-37)35(40)33(38)28-25-22-19-17-16-18-21-24-27-31(2)3/h31-33,35,37-38,40H,4-30H2,1-3H3,(H,36,39)/t32-,33+,35-/m0/s1","N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]octadecanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O]
25135703,CC1=C[C@H]([C@@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O,"The molecule is a member of the class of 1-benzofurans isolated from Sorocea muriculata that has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a member of resorcinols, a member of 1-benzofurans and an aromatic ketone.",172.0,7.9,"InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36+/m0/s1","[(1R,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone",[C][C][=C][C@H1][Branch2][Branch1][Branch1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][Branch1][C][C][C][O][C][=C][Branch2][Ring1][N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][O]
131801208,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OCCCCCN)C)O)O)O)O,The molecule is a disaccharide derivative consisting of two alpha-L-rhamnosyl residues linked (1->3) and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a disaccharide derivative and a glycoside.,164.0,-2.5,"InChI=1S/C17H33NO9/c1-8-10(19)12(21)13(22)17(26-8)27-15-11(20)9(2)25-16(14(15)23)24-7-5-3-4-6-18/h8-17,19-23H,3-7,18H2,1-2H3/t8-,9-,10-,11-,12+,13+,14+,15+,16+,17-/m0/s1","(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6S)-2-(5-aminopentoxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@@H1][Branch2][Ring2][O][C@H1][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][C][C][C][C][N][C][O][O][O][O]
10461,C(CCl)SCCCl,"The molecule is an ethyl sulfide that is diethyl sulfide in which a hydrogen from each of the terminal methyl groups is replaced by a chlorine. It is a powerful vesicant regulated under the Chemical Weapons Convention. It has a role as an alkylating agent, a vesicant and a carcinogenic agent. It is an organochlorine compound and an ethyl sulfide.",25.3,2.1,InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2,1-chloro-2-(2-chloroethylsulfanyl)ethane,[C][Branch1][Ring1][C][Cl][S][C][C][Cl]
5460232,C(CC(=O)[O-])CN,The molecule is an gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a gamma-aminobutyric acid.,66.2,-2.5,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1",4-aminobutanoate,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N]
11067734,C[C@@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)Cl)C=C,"The molecule is a hapalindole that is hapalindole U in which the pro-R hydrogen at position 8 has been replaced by a chlorine. It is produced by the cyanobacterium Fischerella ambigua. It is an isocyanide, an organic heterotetracyclic compound, an organochlorine compound and a hapalindole.",20.2,5.2,"InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1","(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene",[C][C@@][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][P][C][C@H1][C@H1][Branch1][=Branch1][C@H1][Ring1][=Branch1][N+1][#C-1][C][=C][N][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][#C][Branch1][C][C][C][Cl][C][=C]
637039,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C)/C,The molecule is a monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid. It is an apo carotenoid C35 terpenoid and a monocarboxylic acid. It is a conjugate acid of a neurosporaxanthin(1-).,37.3,11.4,"InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+","(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid",
10058450,C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O,The molecule is a deoxyheptose that is L-glycero-D-manno-heptopyranose in which the 7-hydroxy group is substituted by hydrogen. It derives from a D-mannopyranose.,110.0,-2.2,"InChI=1S/C7H14O6/c1-2(8)6-4(10)3(9)5(11)7(12)13-6/h2-12H,1H3/t2-,3-,4-,5-,6+,7?/m0/s1","(3S,4S,5S,6R)-6-[(1S)-1-hydroxyethyl]oxane-2,3,4,5-tetrol",[C][C@@H1][Branch2][Ring1][Branch1][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O]
71296192,CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)CO)O)O)O)O,"The molecule is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-galactosamine residues in a (2->6), (1->4) and (1->3) sequence. alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc in which the anomeric configuration of the GalNAc residue at the reducing end is beta. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide, a galactosamine oligosaccharide and an alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc.",432.0,-9.4,"InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,60-28(17)20(45)13(44)5-37)54-8-16-21(46)24(49)25(50)31(57-16)58-26-15(7-39)56-30(18(23(26)48)35-10(2)41)59-27-19(36-11(3)42)29(51)55-14(6-38)22(27)47/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,33+/m0/s1","(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch2][Ring2][C][C@@][Branch1][#C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C@@H1][C@@H1][Branch2][=Branch1][Ring1][C@@H1][Branch2][Branch1][=C][C@H1][Branch2][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][O][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][C][O][O][N][C][=Branch1][C][=O][C][C][O][O][O][O][O]
91666370,CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O,"The molecule is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-).",131.0,12.2,"InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,39H,3-34H2,1-2H3,(H,38,40)(H,42,43)/t35-/m1/s1",[(2R)-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
9555,C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,The molecule is a fluoroalkanoic acid that is perfluorinated decanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a decanoic acid.,37.3,6.3,"InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)","2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid",[C][=Branch1][C][=O][Branch2][=Branch1][#Branch1][C][Branch2][Branch1][#C][C][Branch2][Branch1][#Branch1][C][Branch2][Ring2][#C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch1][C][Branch1][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][O]
138756162,CC(CCC/C=C\\C/C=C\\CCCCCCCC(=O)[O-])O,"The molecule is an (omega-1)-hydroxy-long-chain fatty acid anion that is the conjugate base of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and an (omega-1)-hydroxy-long-chain fatty acid anion. It is a conjugate base of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid.",60.4,5.5,"InChI=1S/C18H32O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,17,19H,4-6,8,10-16H2,1H3,(H,20,21)/p-1/b3-2-,9-7-","(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate",
5460814,C1=CC(=CC=C1C[C@H](C(=O)[O-])N)O,The molecule is an optically active form of tyrosinate(1-) having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosine. It is a conjugate acid of a D-tyrosinate(2-). It is an enantiomer of a L-tyrosinate(1-).,86.4,-1.6,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1",(2R)-2-amino-3-(4-hydroxyphenyl)propanoate,[C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][O]
92475873,C[C@@H]1CN([C@@H](CN1C(=O)/C=C/C2=CC=CC=C2)C)C,"The molecule is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.",23.6,2.5,"InChI=1S/C16H22N2O/c1-13-12-18(14(2)11-17(13)3)16(19)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t13-,14-/m1/s1","(E)-3-phenyl-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one",[C][C@@H1][C][N][Branch2][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C]
90659825,CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O,The molecule is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.,149.0,15.8,"InChI=1S/C50H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,43-45,47-50,52-53,55-57H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)/b18-17-,39-37+/t43-,44+,45+,47-,48-,49+,50+/m0/s1","(Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexacos-17-enamide",
3611,CC(C)C1=CC(=O)C(=CC=C1)O,"The molecule is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antifungal agent, an antibacterial agent, an antiplasmodial drug, an antineoplastic agent and a plant metabolite. It is an enol, a cyclic ketone and a monoterpenoid. It derives from a hydride of a cyclohepta-1,3,5-triene.",37.3,2.1,"InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)","2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one",[C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O]
52921886,CCCCCC(=O)/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O,"The molecule is a C20 hydroxy fatty acid having (5S)- and (6R)- -hydroxy groups as well as a 15-oxo group and (7E)- (9E)-, (11Z)- and (13E)-double bonds. It is a lipoxin, an oxo fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 15-oxolipoxin A4(1-).",94.8,3.0,"InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1","(5S,6R,7E,9E,11Z,13E)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid",
57379345,CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl,"The molecule is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an aminopyrimidine, an aromatic ether, an organochlorine compound, a secondary amino compound, a member of piperidines and a sulfone.",114.0,6.4,"InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)","5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine",[C][C][=C][C][=Branch2][Ring1][=Branch1][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1][O][C][Branch1][C][C][C][N][C][=N][C][=C][Branch2][Ring1][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][Cl]
53440779,CC1=CC(=CC2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)OC,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at positions 1, chloro groups at positions 2 and 4, methoxy groups at positions 3 and 6 and a methyl group at position 8. It has a role as a fungal metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and an organochlorine compound.",65.0,4.7,"InChI=1S/C16H12Cl2O5/c1-6-4-7(21-2)5-8-9(6)13(19)10-14(20)11(17)16(22-3)12(18)15(10)23-8/h4-5,20H,1-3H3","2,4-dichloro-1-hydroxy-3,6-dimethoxy-8-methylxanthen-9-one",[C][C][=C][C][=Branch2][Ring2][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=Branch1][S][=C][Branch1][O][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][O][Cl][O][C][Cl][O][O][C]
14392217,CCCOC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=CC=CC=C6C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O,"The molecule is an organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal, a tertiary alcohol and an indolocarbazole.",104.0,3.6,"InChI=1S/C30H27N3O6/c1-4-11-38-15-9-10-19-17(12-15)23-24-18(14-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-13-30(36,28(35)37-3)29(33,2)39-21/h5-10,12,21,36H,4,11,13-14H2,1-3H3,(H,31,34)/t21-,29+,30+/m1/s1","methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate",[C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C@H1][C][C@@][Branch2][Ring2][N][C@][Branch1][Ring2][O][Ring1][Branch1][Branch2][Ring2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][P][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O]
70678957,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O,"The molecule is a branched tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-glucose backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has a role as an epitope.",328.0,-7.4,"InChI=1S/C24H42O20/c1-5-9(28)12(31)16(35)22(38-5)44-20-19(43-23-17(36)13(32)10(29)6(2-25)40-23)11(30)7(3-26)41-24(20)42-18-8(4-27)39-21(37)15(34)14(18)33/h5-37H,2-4H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12+,13-,14+,15+,16-,17+,18+,19-,20+,21+,22-,23+,24-/m0/s1","(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@H1][Branch2][=Branch1][S][C@H1][Branch2][=Branch1][O][C@@H1][Branch2][=Branch1][=Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O]
45105206,CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCCCC(=O)O,"The molecule is an docosanoid that is (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, an oxo fatty acid and an enone. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate.",54.4,5.5,"InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,12-13,15-16,18H,2,5,8,10-11,14,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,16-13-,18-15+","(7Z,10Z,14E,16Z,19Z)-13-oxodocosa-7,10,14,16,19-pentaenoic acid",
52950912,C[C@@H]1C[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,"The molecule is a triterpenoid saponin that is urs-12-ene substituted by hydroxy groups at positions 3 and 22, an oxo group at position 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an ursane.",157.0,4.9,"InChI=1S/C36H58O9/c1-18-16-25(39)36(31(43)45-30-29(42)28(41)27(40)21(17-37)44-30)15-14-34(6)20(26(36)19(18)2)8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,34)7/h8,18-19,21-30,37-42H,9-17H2,1-7H3/t18-,19+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30+,33+,34-,35-,36-/m1/s1","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",[C][C@@H1][C][C@@H1][Branch2][#Branch1][Ring1][C@@][Branch2][Branch1][Branch1][C][C][C@@][Branch2][Ring2][=C][C][=Branch2][Ring1][P][=C][C][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][C][C@@H1][Ring2][Ring1][#Branch1][C@H1][Ring2][Ring1][O][C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
6584,CC(=O)OC,"The molecule is an acetate ester resulting from the formal condensation of acetic acid with methanol. A low-boiling (57 ℃) colourless, flammable liquid, it is used as a solvent for many resins and oils. It has a role as a polar aprotic solvent, a fragrance and an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor. It is an acetate ester, a methyl ester and a volatile organic compound.",26.3,0.2,InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3,methyl acetate,[C][C][=Branch1][C][=O][O][C]
72193640,C[C@@H]([C@H]1[C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,"The molecule is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.",186.0,1.4,"InChI=1S/C21H20O11/c1-7(22)18-16(28)17(29)21(31-18)32-20-15(27)14-12(26)5-9(23)6-13(14)30-19(20)8-2-3-10(24)11(25)4-8/h2-7,16-18,21-26,28-29H,1H3/t7-,16-,17+,18-,21+/m0/s1","3-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one",[C][C@@H1][Branch2][Branch1][=Branch2][C@H1][C@H1][Branch2][Branch1][Ring1][C@H1][Branch2][Ring2][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][O][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O]
66762,CC1=NC=C(C(=N1)N)CN,The molecule is an aminopyrimidine compound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively. It is a conjugate base of a 4-amino-5-ammoniomethyl-2-methylpyrimidine.,77.8,-0.3,"InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)",5-(aminomethyl)-2-methylpyrimidin-4-amine,[C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][N]
49792034,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O,"The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/26:0).",442.0,9.0,"InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(67)65-44(48(68)45(66)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-63-59(79)55(75)54(74)58(78)62(63)88-64-60(80)50(70)49(69)46(87-64)43-86-92(83,84)89-61-56(76)52(72)51(71)53(73)57(61)77/h44-46,48-64,66,68-80H,3-43H2,1-2H3,(H,65,67)(H,81,82)(H,83,84)/t44-,45?,46+,48-,49+,50-,51?,52-,53+,54+,55+,56+,57+,58-,59+,60-,61?,62+,63+,64?/m0/s1","[(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][#Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch2][=Branch1][=Branch2][C@@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Ring1][=Branch1][O][C][C@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][O][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][O][O][O][O][O][O][O][C@@H1][Branch2][Ring1][Branch1][C][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
68486,CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C,"The molecule is a member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in Citropsis articulata. It has a role as a plant metabolite and an anticoagulant. It is a member of coumarins and an aromatic ether. It derives from a 7-demethylsuberosin.",35.5,3.8,"InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3",7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one,[C][C][=Branch2][Ring1][O][=C][C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][Branch2][O][C][C]
71464601,CC1=C(C=CC(=C1)S(=O)CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O,"The molecule is a sulfoxide resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfoxide in sports drugs testing can be used to prove GW 501516 doping. It is a sulfoxide, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516.",124.0,4.6,"InChI=1S/C21H18F3NO4S2/c1-12-9-16(7-8-17(12)29-10-19(26)27)31(28)11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)","2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid",[C][C][=C][Branch2][Ring2][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch2][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][O][C][C][=Branch1][C][=O][O]
134160277,C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OCCCCCN)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O,"The molecule is a linear tetrasaccharide derivative consisting of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose and beta-D-glucose residues linked sequentially (1->2), (1->3) and (1->4), with the glucose residue linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.",343.0,-6.8,"InChI=1S/C29H53NO20/c1-10-14(34)24(22(42)28(44-10)48-23-13(9-33)47-26(21(41)19(23)39)43-6-4-2-3-5-30)49-29-25(18(38)16(36)12(8-32)46-29)50-27-20(40)17(37)15(35)11(7-31)45-27/h10-29,31-42H,2-9,30H2,1H3/t10-,11+,12+,13+,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-,28+,29+/m0/s1","(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][C@H1][C@@H1][Branch2][#Branch1][=Branch1][C@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring2][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][C][C][C][C][N][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
121225531,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate functions of 4-O-({poly[(2R)-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.,453.0,9.1,"InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-4/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-/m1/s1","[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropoxy]-oxidophosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate",
123131571,CSCCCCCCCC[C@@H](C(=O)O)N(O)O,"The molecule is an N,N-dihydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxyhexahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-hexahomomethioninate.",106.0,0.3,"InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/t10-/m0/s1",(2S)-2-(dihydroxyamino)-10-methylsulfanyldecanoic acid,[C][S][C][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][O][O]
45266902,CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC3=CC=C(C=C3)N,The molecule is a sulfonamide formed by dansylation of 4-aminobenzylamine; used as a fluorescence-labelled model hapten. It is a sulfonamide and a tertiary amino compound.,83.8,3.2,"InChI=1S/C19H21N3O2S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)25(23,24)21-13-14-9-11-15(20)12-10-14/h3-12,21H,13,20H2,1-2H3",N-[(4-aminophenyl)methyl]-5-(dimethylamino)naphthalene-1-sulfonamide,[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]
91857585,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)CO)O)O)O)O)O,"The molecule is a tetrasaccharide derivative consisting of alpha-L-fucose, beta-D-galactose and two N-acetyl-alpha-D-galactosamine residues joined in sequence by (1->2), (1->3) and (1->3) glycosidic bonds. It is an amino sugar and a tetrasaccharide derivative.",345.0,-6.9,"InChI=1S/C28H48N2O20/c1-7-15(36)19(40)21(42)27(44-7)50-24-20(41)16(37)10(4-31)47-28(24)49-23-14(30-9(3)35)26(46-12(6-33)18(23)39)48-22-13(29-8(2)34)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-,28-/m0/s1","N-[(2S,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][#Branch1][=Branch2][C@H1][Branch2][#Branch1][Ring2][C@@H1][Branch2][=Branch1][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@H1][Branch2][Branch1][#Branch1][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][#Branch1][C@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][C][O][O][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][C][O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][O][O][O][O][O][O]
7855,C=CC#N,"The molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an ethenyl group. It has a role as a carcinogenic agent, an antifungal agent, a fungal metabolite, a polar aprotic solvent and a mutagen. It is an aliphatic nitrile and a volatile organic compound.",23.8,0.2,"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",prop-2-enenitrile,[C][=C][C][#N]
126456451,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)COC(=O)C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O,"The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 103 lipopolysaccharide (LPS) core region.",1320.0,-36.6,"InChI=1S/C92H155N4O77P/c1-19(105)96-36-42(119)66(160-82-53(130)43(120)39(116)30(12-102)151-82)32(14-104)153-79(36)159-67-33(17-146-20(2)106)154-78(35(95)41(67)118)164-71-57(134)74(167-87-73(50(127)49(126)62(157-87)25(110)9-99)166-84-55(132)46(123)48(125)61(156-84)24(109)8-98)88(169-76(71)77(137)138)163-70-56(133)68(34(173-174(144,145)150-4-3-93)18-149-81-52(129)45(122)47(124)60(155-81)23(108)7-97)161-85(58(70)135)165-72-59(136)86(158-64(27(112)11-101)75(72)168-83-54(131)44(121)40(117)31(13-103)152-83)162-69-29(170-92(90(141)142)5-22(107)38(115)63(172-92)26(111)10-100)6-91(143,89(139)140)171-65(69)28(113)16-148-80-51(128)37(114)21(94)15-147-80/h21-76,78-88,97-104,107-136,143H,3-18,93-95H2,1-2H3,(H,96,105)(H,137,138)(H,139,140)(H,141,142)(H,144,145)/t21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51+,52-,53+,54+,55-,56+,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,73-,74+,75+,76-,78+,79+,80+,81-,82-,83-,84+,85+,86+,87+,88-,91+,92+/m0/s1","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-5-[(2R,3S,4R,5R,6R)-4-[(2S,3S,4S,5S,6S)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-3-amino-4-hydroxyoxan-2-yl]oxy-6-carboxy-3-[(2R,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]-3,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-2-[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-carboxy-2-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch3][Ring1][=Branch1][#Branch2][C@@H1][Branch3][Ring1][Ring2][#C][C@H1][Branch3][Ring1][Ring2][Branch2][O][C@@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch3][Ring1][Ring1][=Branch1][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][O][C@@H1][C@@H1][Branch3][Ring1][C][C][C@H1][Branch2][=C][=Branch2][C@H1][Branch1][#Branch2][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch2][=N][=Branch1][C@H1][Branch2][#Branch2][=Branch1][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C@@H1][C@@H1][Branch2][=Branch2][#Branch1][C@H1][Branch2][Ring2][Branch1][O][C@@H1][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][Branch1][Ring1][C][O][O][O][C@@H1][C@@H1][Branch2][Ring2][#Branch2][C][C@@][Branch2][Ring1][=N][O][C@@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][C][O][C@@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][N][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][C@@][Branch2][Ring1][=Branch1][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C][=Branch1][C][=O][O][O][C@H1][Branch2][Ring1][=N][C][O][C@@H1][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][O][C@@H1][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O][C@@H1][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][O][O][C][O][C][=Branch1][C][=O][C][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
5497123,CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)OO,"The molecule is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13S-stereoisomer). Biochemically, it is an 18-C rearrangement and primary peroxidation product of alpha-linolenic acid, an intermediate in prostaglandin and leukotriene metabolism, and the substrate of the lyase enzyme hydroperoxide dehydratase. It is a lipid hydroperoxide, a trienoic fatty acid and a hydroperoxyoctadecatrienoic acid. It derives from a (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate. It is an enantiomer of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid.",66.8,4.8,"InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1","(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid",
92946,C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N,The molecule is a dipeptide composed of L-alanine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-tyrosine.,113.0,-3.5,"InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid,[C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][N]
53322523,CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)OC)O,"The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of chromones and a member of phenols. It derives from a chromone.",65.0,2.1,"InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3","5-hydroxy-6,7-dimethoxy-2-methylchromen-4-one",[C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=Branch1][=N][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C][O][C][O]
44263323,C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C,The molecule is a 3-oxo steroid that is 5alpha-cholest-8-en-3-one carrying an additional methyl substituent at position 4alpha. It has a role as a human metabolite. It is a cholestanoid and a 3-oxo steroid.,17.1,8.1,"InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1","(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",[C][C@H1][C@@H1][C][C][C][=C][Branch1][=N][C@][Ring1][=Branch1][Branch1][#Branch1][C][C][C][Ring1][#Branch2][=O][C][C][C][C@][Branch2][Ring1][Branch1][C@H1][Ring1][N][C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C]
126456515,CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCC,The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 9-hydroxyoctadecanoic acid and a palmitoleic acid. It is a conjugate acid of a 9-[(9Z)-hexadecenoyloxy]octadecanoate.,63.6,13.3,"InChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h12-13,32H,3-11,14-31H2,1-2H3,(H,35,36)/b13-12-",9-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid,
11671902,C[C@@H](CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N,The molecule is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl and N-methyl-L-valine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial. It is a lipopeptide and a terminal acetylenic compound.,124.0,5.9,"InChI=1S/C37H59N5O5/c1-13-14-15-17-20-27(8)34(44)40(10)31(25(4)5)36(46)42(12)32(26(6)7)37(47)41(11)30(24(2)3)35(45)39(9)29(33(38)43)23-28-21-18-16-19-22-28/h1,16,18-19,21-22,24-27,29-32H,14-15,17,20,23H2,2-12H3,(H2,38,43)/t27-,29-,30-,31-,32-/m0/s1","(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-ynamide",[C][C@@H1][Branch1][#Branch1][C][C][C][C][C][#C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N]
86289327,CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC)OC(=O)C,The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryloyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and an octanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.,61.8,10.7,"InChI=1S/C29H56O5/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-22-24-32-25-28(34-27(3)30)26-33-29(31)23-21-19-9-7-5-2/h28H,4-26H2,1-3H3/t28-/m1/s1",[(2R)-2-acetyloxy-3-hexadecoxypropyl] octanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C]
6375,C[N+](=O)[O-],"The molecule is a primary nitroalkane that is methane in which one of the hydrogens is replace by a nitro group. A polar solvent (b.p. 101 ℃), it is an important starting material in organic synthesis. It is also used as a fuel for rockets and radio-controlled models. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a polar aprotic solvent and an explosive. It is a primary nitroalkane and a volatile organic compound.",45.8,0.1,InChI=1S/CH3NO2/c1-2(3)4/h1H3,nitromethane,[C][N+1][=Branch1][C][=O][O-1]
91865747,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,"The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 48:0.",78.9,21.9,"InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m1/s1",[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] octadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
45266613,CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a propionyl-CoA.,400.0,-5.5,"InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propanoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
49799795,C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)OC(=O)C)OC(=O)CC(C)C)C(=C)C(=O)O2,"The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide, an acetate ester and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.",116.0,2.4,"InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1","[(3aS,4S,5R,6S,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate",[C][C@@H1][C][C@@H1][C@@H1][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][S][C@][Branch1][=Branch2][C][=Branch1][C][=O][/C][=C][/-Ring1][O][Branch1][C][C][O][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring2][Ring1][O]
5282609,CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)O,"The molecule is a methyl-branched fatty acid that is cerotic acid substituted by a methyl group at position 24. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid.",37.3,12.8,"InChI=1S/C27H54O2/c1-3-26(2)24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27(28)29/h26H,3-25H2,1-2H3,(H,28,29)",24-methylhexacosanoic acid,[C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
5329102,CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O)C,"The molecule is a member of pyrroles and a monocarboxylic acid amide. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a vascular endothelial growth factor receptor antagonist, an immunomodulator and a neuroprotective agent. It derives from a 3-methyleneoxindole.",77.2,2.6,"InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-","N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide",
5460285,C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-],The molecule is a tricarboxylic acid trianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homoisocitrate(2-).,141.0,0.5,"InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3","1-hydroxybutane-1,2,4-tricarboxylate",[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][O-1]
57379018,CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC.Cl,"The molecule is a hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It contains an E-3810(1+).",95.7,,"InChI=1S/C26H25N3O4.ClH/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26;/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30);1H",6-[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]oxy-N-methylnaphthalene-1-carboxamide;hydrochloride,[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][#Branch2][=C][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][N][O][C].[Cl]
5284389,CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C,"The molecule is an enoate ester obtained by formal condensation of the carboxy group of 3-methylacrylic acid with the phenolic hydroxy group of 2,4-dinitro-6-(octan-2-yl)phenol. It is a C-nitro compound and an enoate ester.",118.0,6.0,"InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+","(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate",[C][C][C][C][C][C][C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][/C][=C][/C]
6536774,CC[N+](C)(C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OCF)/C3=NSC(=N3)N)SC1)C(=O)[O-])CC(=O)N,"The molecule is a fourth-generation cephalosporin antibiotic having (1E)-3-[(2-amino-2-oxoethyl)(ethyl)methylazaniumyl]prop-1-en-1-yl and {(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(fluoromethoxy)imino]acetyl}amino side groups located at positions 3 and 7 respectively. It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.",260.0,0.8,"InChI=1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/b5-4+,26-12-/t13-,18-,29?/m1/s1","(6R,7R)-3-[(E)-3-[(2-amino-2-oxoethyl)-ethyl-methylazaniumyl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",
25164000,C1[C@@H]2N(C1=O)C=CS2,The molecule is an organic heterobicyclic compound that consists of (5R)-4-thia-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of penems. It derives from a penam.,45.6,0.0,"InChI=1S/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1",(5R)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one,[C][C@@H1][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][=C][S][Ring1][#Branch1]
72204622,CC/C=C\\C[C@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)O)O)O)O,"The molecule is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.",98.0,3.1,"InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21+/m0/s1","(4Z,7R,8E,10Z,12E,14E,16R,17R,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid",
213046,C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O,"The molecule is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atypical antipsychotic for the treatment of schizophrenia. It has a role as an adrenergic antagonist, a dopaminergic antagonist, a serotonergic antagonist and a second generation antipsychotic. It is a 1,2-benzisothiazole, a N-arylpiperazine, a bridged compound and a dicarboximide. It derives from a maleimide. It is a conjugate base of a lurasidone(1+).",85.0,5.4,"InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1","(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione",[C][C][C][C@H1][Branch2][Ring1][#C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][O][=O]
54690912,CC1=C(C=C(C=N1)C(=O)O)[O-],The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxy-6-methylpyridine-3-carboxylic acid. It is a conjugate base of a 5-hydroxy-6-methylpyridine-3-carboxylic acid.,73.2,1.1,"InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1",5-carboxy-2-methylpyridin-3-olate,[C][C][=C][Branch1][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O][O-1]
134716638,CC1(CCC=C(C1)[C@H]2CCC(=CC2)C(=O)O)C,"The molecule is a sesquiterpene phytoalexin that is (S)-beta-macrocarpene in which the methyl group that is attached to a double bond has undergone formal oxidation to give the corresponding carboxylic acid. It is produced by maize (Zea mays) to provide biochemical protection against fungal infection. It is an alpha,beta-unsaturated monocarboxylic acid and a sesquiterpene phytoalexin. It derives from a (S)-beta-macrocarpen-15-ol. It is a conjugate acid of a zealexin A1(1-).",37.3,3.7,"InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/t11-/m1/s1","(4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid",[C][C][Branch2][Ring1][=Branch2][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C@H1][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C]
4921,CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5,"The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a lipoxygenase inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic and a prodrug. It is a N-acylindole, an aromatic ether, a carboxylic ester, a N-alkylpiperazine, a member of benzamides and a member of monochlorobenzenes. It derives from an indometacin and a proglumide.",140.0,7.3,"InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)",3-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][Branch2][=Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][P][N][Branch1][#C][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
16680369,CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)C,"The molecule is a withanolide that is 5beta,6beta:16alpha,17alpha-diepoxywitha-2,24-dienolide substituted by a hydroxy group at position 4 and an oxo group at position 1. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a NF-kappaB inhibitor. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide and an epoxy steroid.",88.7,2.9,"InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1","(1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one",[C][C][=C][Branch2][Branch1][=C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring2][C][Ring1][#Branch1][C@@H1][Branch1][C][C][C@][C@H1][Branch1][Ring2][O][Ring1][Ring1][C][C@@H1][C@@][Ring1][=Branch1][Branch2][Ring1][#C][C][C][C@H1][C@H1][Ring1][=Branch1][C][C@@H1][C@][Branch1][P][C@@][Ring1][=Branch1][Branch1][O][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][#Branch1][O][C][O][Ring1][O][C][C]
20722666,C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CN,The molecule is a nucleoside analogue having 5-aminomethyl-2-thiouracil as the modified nucleobase. It derives from a uridine. It is a conjugate base of a 5-aminomethyl-2-thiouridine(1+).,160.0,-2.3,"InChI=1S/C10H15N3O5S/c11-1-4-2-13(10(19)12-8(4)17)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,1,3,11H2,(H,12,17,19)/t5-,6-,7-,9-/m1/s1","5-(aminomethyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one",[C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Ring1][Branch2][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][C][N]
9840601,C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N,"The molecule is a tripeptide composed of L-phenylalanine, L-alanine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-proline.",113.0,-1.6,"InChI=1S/C17H23N3O4/c1-11(16(22)20-9-5-8-14(20)17(23)24)19-15(21)13(18)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1",(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid,[C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
5283207,CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\CCCC(=O)O)O,The molecule is a hepoxilin A3 in which the stereocentre at position 8 has S-configuration It is a conjugate acid of an (8S)-hepoxilin A3(1-).,70.1,4.1,"InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17-,18-,19-/m0/s1","(5Z,8S,9E)-8-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid",
5281294,C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)O)O)O,"The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2', 3', and 4' respectively. It has a role as a plant metabolite. It is a member of chalcones and a benzenetriol. It derives from a trans-chalcone.",118.0,2.5,"InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+","(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one",[C][=C][C][=Branch2][Ring1][P][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O]
86289479,CCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O,The molecule is a 1-acyl-sn-glycero-3-phosphate(2-) in which the acyl group is specified as caproyl (hexanoyl). It derives from a hexanoate. It is a conjugate base of a 1-hexanoyl-sn-glycero-3-phosphate.,119.0,-0.5,"InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/p-2/t8-/m1/s1",[(2R)-3-hexanoyloxy-2-hydroxypropyl] phosphate,[C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
3830,C1=COC(=C1)CNC2=NC=NC3=C2NC=N3,The molecule is a member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It is a member of furans and a member of 6-aminopurines.,79.6,1.0,"InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)",N-(furan-2-ylmethyl)-7H-purin-6-amine,[C][=C][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][=N][Ring1][Branch1]
126451,C[C@@]1(CO1)[C@H]2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O,"The molecule is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2. It has a role as a plant metabolite and an antineoplastic agent. It is a member of xanthones, an organic heterotetracyclic compound and an epoxide.",77.5,2.5,"InChI=1S/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1","(2R)-10-hydroxy-5-methoxy-2-[(2R)-2-methyloxiran-2-yl]-1,2-dihydrofuro[2,3-c]xanthen-6-one",[C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C@H1][C][C][=C][C][=Branch1][=N][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][=N][C][=Branch1][=Branch1][=C][C][=C][Ring1][#Branch1][O]
72551516,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-).",389.0,7.0,"InChI=1S/C55H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,35-34+/t44-,48-,49-,50+,54-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,16,19,22,25,28,31-heptaenethioate",
54682905,CC1=CC(=CC(=C1[O-])C(=O)[O-])/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+],"The molecule is an organic sodium salt that is the trisodium salt of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It can be used for the detection of some metals in tissue. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a chromoxane cyanin R(3-).",183.0,,"InChI=1S/C23H18O9S.3Na/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29;;;/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;;/q;3*+1/p-3/b19-14-;;;","trisodium;5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-3-methyl-2-oxidobenzoate",
196402,C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O,"The molecule is a nine-membered macrocycle that incorporates three 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuranyl moieties as part of the cyclic skeleton. It is isolated from Caragana chamlague Lamarck and exhibits significant inhibitory effect towards the enzyme acetylcholinesterase (EC 3.1.1.7). It has a role as an anti-inflammatory agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a polyphenol, a macrocycle and a member of 1-benzofurans. It derives from a resveratrol.",149.0,6.8,"InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1","(2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol",[C][=C][C][=Branch2][#Branch1][N][=C][C][=C][Ring1][=Branch1][C@H1][C@@H1][C][=C][C@@H1][Branch2][Ring1][O][C@H1][Branch1][=N][O][C][Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C@H1][Branch2][Ring1][O][C@@H1][Branch1][=N][O][C][Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring2][Branch1][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][Ring2][Ring2][N][O]
102571773,CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)O)O,"The molecule is a polyunsaturated hydroxy fatty acid that consists of (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid bearing a single hydroxy substituent at the 13R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate.",57.5,5.6,"InChI=1S/C22H34O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,12-13,15-16,18,21,23H,2,5,8,10-11,14,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,16-13-,18-15+/t21-/m0/s1","(7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosa-7,10,14,16,19-pentaenoic acid",
49852412,C(CCNCC(=O)N)CC(C(=O)O)N,The molecule is a lysine derivative in which the N(epsilon) of the amino acid carries a carbamoylmethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.,118.0,-3.6,"InChI=1S/C8H17N3O3/c9-6(8(13)14)3-1-2-4-11-5-7(10)12/h6,11H,1-5,9H2,(H2,10,12)(H,13,14)",2-amino-6-[(2-amino-2-oxoethyl)amino]hexanoic acid,[C][Branch1][#Branch2][C][C][N][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
46926223,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)COP(=O)(O)O)O)O,The molecule is a disaccharide phosphate that is diacetylchitobiose substituted at position 6' by a phospho group. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a diacetylchitobiose-6'-phosphate(2-).,254.0,-6.4,"InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1","[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][C][C@@H1][Branch2][Ring2][=N][C@H1][Branch2][Ring1][#C][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
11954137,C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)O,"The molecule is an androstanoid that is 5alpha-androstane substituted by a methyl group at position 4, a hydroxy group at position 17 and an oxo group at position 3. It is a 17beta-hydroxy steroid, an androstanoid, a 3-oxo-5alpha-steroid and a 4alpha-methyl-3-oxosteroid. It derives from a hydride of a 5alpha-androstane.",37.3,4.2,"InChI=1S/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1","(4S,5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one",[C][C@H1][C@@H1][C][C][C@H1][C@@H1][C][C][C@@H1][Branch2][Ring1][=Branch2][C@][Ring1][Branch1][Branch2][Ring1][C][C][C][C@@H1][Ring1][=Branch2][C@][Ring1][=N][Branch1][#Branch1][C][C][C][Ring1][P][=O][C][C][O]
12901,COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O,"The molecule is an organic thiophosphate, an organothiophosphate insecticide and a member of phthalimides. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-(hydroxymethyl)phthalimide.",113.0,2.8,"InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3","2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione",[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
9914412,COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5,"The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 4, 6 and 7 by a (4-benzamidophenyl)nitrilo group, methoxy group and a 3-(morpholin-4-yl)propoxy group, respectively. It is an ATP-competitive inhibitor of Aurora A and Aurora B kinases with IC50 of 110 nM and 130 nM, respectively. It has a role as an Aurora kinase inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzamides, a member of quinazolines, an aromatic ether, a member of morpholines, a polyether, a secondary amino compound and a tertiary amino compound.",97.8,4.2,"InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)",N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide,[C][O][C][=C][Branch2][Ring2][=Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=N][C][=N][Ring1][#Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1]
132472300,C1CC(=O)OC1CC2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O,The molecule is a butan-4-olide that is 5-(3'-hydroxyphenyl)-gamma-valerolactone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue It has a role as a human urinary metabolite. It is a butan-4-olide and a beta-D-glucosiduronic acid.,143.0,0.3,"InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17+/m0/s1","(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-2-carboxylic acid",[C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O]
126456475,C[C@@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O,"The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate.",80.6,4.4,"InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21-/m0/s1","(4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-14,21-dihydroxydocosa-4,7,10,12,16,19-hexaenoate",
14213209,COC1=C(C=CC(=C1)O)C2=CC3=C(O2)C=CC(=C3)CCCO,"The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 3-hydroxypropyl group at position 5 and a 4-hydroxy-2-methoxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as a plant metabolite, a NF-kappaB inhibitor, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a member of benzofurans, a member of phenols, a monomethoxybenzene and a primary alcohol.",62.8,3.5,"InChI=1S/C18H18O4/c1-21-17-11-14(20)5-6-15(17)18-10-13-9-12(3-2-8-19)4-7-16(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3",4-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-3-methoxyphenol,[C][O][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][O]
115104,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)NO,"The molecule is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by a hydroxyamino group. The active metabolite of the dietary carcinogen MeIQx. It has a role as a human xenobiotic metabolite, a human urinary metabolite, a mutagen, a carcinogenic agent, a genotoxin and a rat metabolite. It is an imidazoquinoxaline and a hydroxylamine. It derives from a MeIQx.",75.9,1.2,"InChI=1S/C11H11N5O/c1-6-5-12-7-3-4-8-10(9(7)13-6)14-11(15-17)16(8)2/h3-5,17H,1-2H3,(H,14,15)","N-(3,8-dimethylimidazo[4,5-f]quinoxalin-2-yl)hydroxylamine",[C][C][=C][N][=C][C][=C][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][=C][Branch1][Branch1][N][Ring1][#Branch1][C][N][O]
101729,C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C,"The molecule is a pentacyclic triterpenoid that is (24S)-methyl-9beta,19-cyclolanost-25-ene which carries a hydroxy group at position 3beta. It is isolated from several plant species inclduing Turraeanthus and Tillandsia. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.",20.2,10.4,"InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1","(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol",[C][C@H1][Branch1][N][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=C][C][C@H1][C][C][C@@][Branch2][Ring2][=Branch1][C@@][Ring1][Branch1][Branch2][Ring1][#C][C][C][C@][C@H1][Ring1][=Branch1][C][C][C@@H1][C@][Ring1][=Branch1][Branch1][Ring2][C][Ring1][#Branch1][C][C][C@@H1][Branch1][Branch2][C][Ring1][#Branch1][Branch1][C][C][C][O][C][C]
135398695,CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N,"The molecule is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one substituted by a 2-oxopropanoyl group at position 6. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a tetrahydropterin and a member of biopterins.",126.0,-1.7,"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)","1-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)propane-1,2-dione",[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][Ring2][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][Branch2][N]
92136131,C([C@@H](C=O)O)S(=O)(=O)O,The molecule is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a D-3-sulfolactaldehyde(1-).,100.0,-2.0,"InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/t3-/m1/s1",(2R)-2-hydroxy-3-oxopropane-1-sulfonic acid,[C][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
46224558,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(CC=C4)O)O,"The molecule is an acyl-CoA(4-) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA.",421.0,-5.5,"InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][=C][Ring1][=Branch1][O][O]
20835389,CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,The molecule is a phosphatidic acid in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoylphosphatidate(2-).,119.0,13.2,"InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-,24-22-,30-28-","(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate",
199656,CCN(CCO)CCCl,"The molecule is a tertiary amino compound that is ethanolamine in which the two amino hydrogens have been replaced by ethyl and 2-chloroethyl groups. It is a tertiary amino compound, a primary alcohol and an organochlorine compound. It derives from an ethanolamine.",23.5,0.5,"InChI=1S/C6H14ClNO/c1-2-8(4-3-7)5-6-9/h9H,2-6H2,1H3",2-[2-chloroethyl(ethyl)amino]ethanol,[C][C][N][Branch1][Ring2][C][C][O][C][C][Cl]
3083907,CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1,"The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O3, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite and a sodium channel blocker. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.",49.8,0.3,"InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1","(1S,10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione",[C][N][C][C][C@][C@@H1][C@H1][C@@H1][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][=Branch2][Ring1][#Branch2][=C][C][O][C@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][Ring2][Ring1][#Branch2]
5280882,CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O,"The molecule is a member of the class of prostaglandins C that is prosta-5,11,13-trien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin C2(1-).",74.6,3.3,"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1","(Z)-7-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid",
70678615,CCCCCCCCCCCCCCCCCC(=O)[C@H](CO)N,The molecule is a sphingoid obtained by formal oxidation of the 3-hydroxy group of C20 sphinganine. It derives from a C20 sphinganine. It is a conjugate base of a C20 3-dehydrosphinganine(1+).,63.3,6.8,"InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/t19-/m0/s1",(2S)-2-amino-1-hydroxyicosan-3-one,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N]
440077,C[C@@H](CC(=O)CC(=O)O)N,The molecule is a 3-oxo monocarboxylic acid and a delta-amino acid. It derives from a hexanoic acid. It is a tautomer of a (5S)-5-amino-3-oxohexanoic acid zwitterion.,80.4,-3.2,"InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1",(5S)-5-amino-3-oxohexanoic acid,[C][C@@H1][Branch1][N][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][N]
440966,CC1([C@H]2CC[C@H](C2)C1=C)C,"The molecule is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.",0.0,3.3,"InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1","(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane",[C][C][Branch1][=C][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][=C][C]
46878362,CC(C)[NH2+]CC(COC1=CC=C(C=C1)CCC(=O)OC)O.[Cl-],"The molecule is the hydrochloride salt of esmolol. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery. It has a role as an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains an esmolol.",72.4,,"InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H",[2-hydroxy-3-[4-(3-methoxy-3-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;chloride,[C][C][Branch1][C][C][NH2+1][C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][O].[Cl-1]
86290192,C1=CN(C(=NCCCC[C@@H](C(=O)O)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,"The molecule is a pyrimidine ribonucleoside 5'-monophosphate that is CMP in which the 2-keto group on the cytosine ring is replaced by an epsilon-L-lysyl residue. It is a pyrimidine ribonucleoside 5'-monophosphate, a member of cytidines, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a lysidine and a cytidine 5'-monophosphate. It is a conjugate acid of a lysidine monophosphate(1-).",234.0,-6.7,"InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H,23,24)(H2,17,18,19)(H2,25,26,27)/t8-,9+,11+,12+,13+/m0/s1","(2S)-2-amino-6-[[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-2-ylidene]amino]hexanoic acid",[C][=C][N][Branch2][Ring1][#Branch1][C][=Branch1][#C][=N][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N][=C][Ring1][S][N][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
7020885,C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)C[NH3+],"The molecule is a peptide anion that is the conjugate base of Gly-Glu, obtained by deprotonation of the terminal and side-chain carboxy groups and protonation of the terminal amino group. It is a conjugate base of a Gly-Glu.",137.0,-2.9,"InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/t4-/m0/s1",(2S)-2-[(2-azaniumylacetyl)amino]pentanedioate,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][NH3+1]
3290,CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31,"The molecule is a member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease. It has a role as a muscarinic antagonist, an antiparkinson drug, a histamine antagonist, an adrenergic antagonist and an antidyskinesia agent. It is a member of phenothiazines and a tertiary amino compound.",31.8,4.8,"InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3","N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine",[C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
11147,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. It derives from a hexadecanoic acid.,78.9,21.9,"InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3","2,3-di(hexadecanoyloxy)propyl hexadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
132524,CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O,"The molecule is a tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of p-quinones and a cyclic terpene ketone.",71.4,3.0,"InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24)/t15-,20-/m0/s1","(4aS,10aS)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid",[C][C][=C][Branch2][Ring2][C][C][C][C@][Branch2][Ring1][O][C@H1][Ring1][=Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
91825606,C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O,The molecule is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It has a role as a metabolite. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.,104.0,0.1,"InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m1/s1",(3R)-3-(2-carboxyacetyl)oxy-4-(trimethylazaniumyl)butanoate,[C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
92136201,C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@@H](C(=O)[O-])N,The molecule is an L-alpha-amino-acid anion obtained by deprotonation of the carboxy group of N-(gamma-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(gamma-L-glutamyl)-2-naphthylamine.,95.2,-0.3,"InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)/p-1/t13-/m0/s1",(2S)-2-amino-5-(naphthalen-2-ylamino)-5-oxopentanoate,[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N]
131708301,CCC(C)[C@@H](C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CN,"The molecule is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages.",397.0,-4.3,"InChI=1S/C42H58N10O14/c1-4-21(2)34(51-39(62)32(19-54)49-36(59)28(46-33(58)16-43)13-23-5-9-26(56)10-6-23)40(63)52-35(22(3)55)41(64)50-31(18-53)38(61)47-29(15-25-17-44-20-45-25)37(60)48-30(42(65)66)14-24-7-11-27(57)12-8-24/h5-12,17,20-22,28-32,34-35,53-57H,4,13-16,18-19,43H2,1-3H3,(H,44,45)(H,46,58)(H,47,61)(H,48,60)(H,49,59)(H,50,64)(H,51,62)(H,52,63)(H,65,66)/t21?,22?,28-,29-,30-,31-,32-,34-,35-/m0/s1",(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid,[C][C][C][Branch1][C][C][C@@H1][Branch2][Branch1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][N]
21145066,C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)([O-])[O-])O,The molecule is dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 5-hydroxymethyldeoxycytidylic acid.,181.0,-3.9,"InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1","[(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate",[C][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][Branch1][O][C@H1][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
9033,C1CN1,"The molecule is a saturated organic heteromonocyclic parent, a member of aziridines and an azacycloalkane. It has a role as an alkylating agent. It is a conjugate base of an aziridinium.",21.9,-0.4,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",aziridine,[C][C][N][Ring1][Ring1]
9963963,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,"The molecule is a sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is a sialotetraosylceramide and an alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine. It contains a ->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group. It is a conjugate acid of a ganglioside GM1(1-).",541.0,4.0,"InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][#Branch2][=Branch2][C][O][C@H1][C@@H1][Branch2][=Branch2][P][C@H1][Branch2][=Branch2][N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch2][#Branch2][C@H1][Branch2][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][O][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]
53465641,C/C=C(\\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)/C(=C/C)/C)COC(=O)C)(CCl)O,"The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid.",152.0,4.3,"InChI=1S/C34H47ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h9-10,14,21,25-27,29,41H,11-13,15-18H2,1-8H3/b19-9+,20-10+/t21-,25-,26+,27+,29-,32+,33+,34-/m1/s1","[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-8-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate",
45259192,C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=CC=C6)Cl,"The molecule is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is an organochlorine compound, an indolocarbazole, a N-glycosyl compound and an organic heterohexacyclic compound.",157.0,2.6,"InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1","5,21-dichloro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione",[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][N][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][=Branch1][=C][Ring1][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][Branch2][Ring1][=Branch2][N][Ring1][=N][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][=Branch1][#Branch1][=C][C][=C][Ring2][Ring1][C][Cl]
524,C(C(=O)C(=O)O)(C(=O)O)O,"The molecule is an oxo dicarboxylic acid, a C4-dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a succinic acid. It is a conjugate acid of a 2-hydroxy-3-oxosuccinate(2-).",112.0,-1.2,"InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)",2-hydroxy-3-oxobutanedioic acid,[C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
443249,C([C@@H](C(=O)O)OP(=O)(O)O)S(=O)(=O)O,The molecule is a carboxyalkyl phosphate and a carboxyalkanesulfonic acid. It derives from a rac-lactic acid. It is a conjugate acid of a (2R)-2-O-phosphonato-3-sulfonatolactate(4-).,167.0,-3.0,"InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1",(2R)-2-phosphonooxy-3-sulfopropanoic acid,[C][Branch2][Ring1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
135957087,CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)[O-])[NH3+])C,The molecule is zwitterionic form of discadenine having an anionic carboxy group and a protonated amino group. It is a tautomer of a discadenine.,124.0,-1.1,"InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10H,4-6,15H2,1-2H3,(H,17,18)(H,21,22)/t10-/m0/s1",(2S)-2-azaniumyl-4-[6-(3-methylbut-2-enylimino)-7H-purin-3-yl]butanoate,[C][C][=Branch2][Ring1][S][=C][C][N][=C][C][=C][Branch1][=Branch1][N][=C][N][Ring1][Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch2][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][C]
25245276,C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\\C)/C(=O)[O-],The molecule is a carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-glucosyl crocetin.,157.0,4.3,"InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/p-1/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1","(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoate",
7059386,C([C@@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O,The molecule is a 2-oxo monocarboxylic acid anion. It derives from a L-idonate and a L-gulonate. It is a conjugate base of a 2-dehydro-L-idonic acid.,138.0,-2.2,"InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1","(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate",[C][Branch2][Ring1][#Branch1][C@@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][O][O][O][O]
11736507,C[C@H]1CC=C2[C@H]1C[C@@H](CC[C@@]2(C)OO)C(=C)C,"The molecule is a guaiane sesquiterpenoid that is guaia-1,11-diene substituted by a alpha-hydroperoxy group at position 10. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a peroxol and a guaiane sesquiterpenoid.",29.5,3.5,"InChI=1S/C15H24O2/c1-10(2)12-7-8-15(4,17-16)14-6-5-11(3)13(14)9-12/h6,11-13,16H,1,5,7-9H2,2-4H3/t11-,12+,13-,15+/m0/s1","(1S,4R,7R,8aS)-4-hydroperoxy-1,4-dimethyl-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulene",[C][C@H1][C][C][=C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][O][O][C][=Branch1][C][=C][C]
91621,C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CI,The molecule is an aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with iodoacetyl and 5-sulfonyl-1-naphthyl groups. It has a role as a fluorescent probe.,104.0,1.9,"InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)",5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonic acid,[C][=C][C][=C][Branch1][#C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][Ring2][=C][Ring1][=C][N][C][C][N][C][=Branch1][C][=O][C][I]
6405,CCC(C)(C)O,The molecule is a tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has a role as a protic solvent. It is a tertiary alcohol and an aliphatic alcohol.,20.2,0.9,"InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3",2-methylbutan-2-ol,[C][C][C][Branch1][C][C][Branch1][C][C][O]
86583476,CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[NH3+])O,The molecule is a D-glucosylsphingosine(1+) obtained by protonation of the amino group of any beta-D-glucosylsphingosine; major species at pH 7.3. It is a conjugate acid of a beta-D-glucosylsphingosine.,147.0,3.7,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1","[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]azanium",[C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][NH3+1][O]
6161511,CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC,The molecule is a wax ester resulting from the formal condensation of the carboxy group of elaidic acid with the hydroxy group of hexadecan-1-ol. It derives from an elaidic acid and a hexadecan-1-ol.,26.3,15.3,"InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-33H2,1-2H3/b19-17+",hexadecyl (E)-octadec-9-enoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C]
136630936,C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)[O-])C4=C(NC5=CC=CC=C54)O,"The molecule is a monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a deoxyviolaceinic acid.",108.0,4.7,"InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)/p-1",3-(2-hydroxy-1H-indol-3-yl)-5-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][=C][C][=Branch1][N][=C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O]
8758,C(C(=O)O)N(CC(=O)O)CC(=O)O,The molecule is a tricarboxylic acid and a NTA. It has a role as a nephrotoxic agent and a carcinogenic agent. It is a conjugate acid of a nitrilotriacetate(1-).,115.0,-3.2,"InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",2-[bis(carboxymethyl)amino]acetic acid,[C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
70680366,CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O,The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid.,69.6,15.3,"InChI=1S/C39H77NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-21-19-20-23-26-29-32-36(2)3/h30,33,36-38,41-42H,4-29,31-32,34-35H2,1-3H3,(H,40,43)/b33-30+/t37-,38+/m0/s1","N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]docosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][P][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O]
56927854,CC(=[NH+]CCCC[C@@H](C(=O)O)[NH3+])N,The molecule is an alpha-amino-acid cation obtained by protonation of the alpha-amino and imine functions of N(6)-acetimidoyl-L-lysine It is an alpha-amino-acid cation and a carboxamidinium ion. It is a conjugate base of a N(6)-acetimidoyl-L-lysine.,105.0,-3.1,"InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/p+2/t7-/m0/s1",1-aminoethylidene-[(5S)-5-azaniumyl-5-carboxypentyl]azanium,[C][C][=Branch1][#C][=NH1+1][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][NH3+1][N]
24779490,CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C,The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl). It has a role as a plant metabolite and a human metabolite. It is a lysophosphatidylcholine 14:0 and a 2-acyl-sn-glycero-3-phosphocholine.,105.0,4.5,"InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1",[(2R)-3-hydroxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
91825631,[C-]#N.[C-]#[O+].[C-]#[O+].[Fe],"The molecule is an iron coordination entity consisting of two carbonyl and one cyano group coordinated to a central iron atom. The product of HydG, which is then passed onto HydE and HydF to form the H-cluster of the [FeFe]-hydrogenase enzymes. It is a metal carbonyl and an iron coordination entity.",25.8,,InChI=1S/CN.2CO.Fe/c3*1-2;/q-1;;;,carbon monoxide;iron;cyanide,[C-1][#N].[C-1][#O+1].[C-1][#O+1].[Fe]
57339229,C1CC(C=CC1CC(C(=O)O)N)O,The molecule is an alpha-amino acid that is alanine substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group It is a secondary alcohol and a non-proteinogenic alpha-amino acid. It is a tautomer of a tetrahydrotyrosine zwitterion.,83.6,-2.5,"InChI=1S/C9H15NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1,3,6-8,11H,2,4-5,10H2,(H,12,13)",2-amino-3-(4-hydroxycyclohex-2-en-1-yl)propanoic acid,[C][C][C][Branch1][S][C][=C][C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O]
11431307,CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O,"The molecule is a tetracyclic triterpenoid that is lanost-8-en-21-oic acid substituted by a methylidene group at position 24 and an oxo group at position 3. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane.",54.4,7.7,"InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,29-,30-,31+/m1/s1","(2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid",[C][C][Branch1][C][C][C][=Branch1][C][=C][C][C][C@H1][Branch2][Ring2][N][C@H1][C][C][C@@][Branch2][Ring2][Ring2][C@@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C][=C][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O]
75810,CN1C=C(N=C1)CC(=O)O,The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1-methyl-1H-imidazol-4-yl group. It has a role as a metabolite and a GABA agonist. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a 1-methyl-4-imidazoleacetate.,55.1,-0.5,"InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)",2-(1-methylimidazol-4-yl)acetic acid,[C][N][C][=C][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][O]
6455816,CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O,"The molecule is a hydroxypolyether in which a hydroxy-poly(propylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. In the diagram, a + b + c + d ~ 5. It has a role as a crystallisation adjutant.",118.0,-1.3,"InChI=1S/C17H36O8/c1-13(18)5-22-9-17(10-23-6-14(2)19,11-24-7-15(3)20)12-25-8-16(4)21/h13-16,18-21H,5-12H2,1-4H3","1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-ol",[C][C][Branch2][Ring1][P][C][O][C][C][Branch1][=Branch2][C][O][C][C][Branch1][C][C][O][Branch1][=Branch2][C][O][C][C][Branch1][C][C][O][C][O][C][C][Branch1][C][C][O][O]
46891805,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,"The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and a hexadecanoic acid. It is a conjugate acid of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).",172.0,9.0,"InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t40-,41+/m1/s1","(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid",
7020027,C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)N)N,"The molecule is an L-glutamine derivative that is the amide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-glutamine derivative and an amino acid amide.",98.2,0.7,"InChI=1S/C15H17N3O2/c16-13(7-8-14(17)19)15(20)18-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H2,17,19)(H,18,20)/t13-/m0/s1",(2S)-2-amino-N-naphthalen-2-ylpentanediamide,[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N]
288,C[N+](C)(C)CC(CC(=O)[O-])O,The molecule is an amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. It has a role as a human metabolite and a mouse metabolite. It derives from a butyrate. It is a conjugate base of a carnitinium.,60.4,-0.2,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3",3-hydroxy-4-(trimethylazaniumyl)butanoate,[C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O]
5280550,COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O,"The molecule is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of trans-sinapic acid with beta-D-gucopyranose. It is a dimethoxybenzene, a monosaccharide derivative, a methoxycinnamic acid and a beta-D-glucoside. It derives from a trans-sinapic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-sinapate.",155.0,-1.1,"InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1","(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid",[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=Branch2][Ring1][#Branch2][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][/C][=C][/C][=Branch1][C][=O][O]
464,C1=CC=C(C=C1)C(=O)NCC(=O)O,The molecule is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a uremic toxin and a human blood serum metabolite. It is a conjugate acid of a N-benzoylglycinate.,66.4,0.3,"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",2-benzamidoacetic acid,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]
70680302,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)O,"The molecule is a branched amino tetrasaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->3) and (1->4), with an alpha-L-fucose residue linked (1->3) to the N-acetyl-D-glucosamine at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino tetrasaccharide.",394.0,-8.3,"InChI=1S/C29H49NO23/c1-7-14(37)18(41)19(42)26(47-7)51-22-13(30-8(2)34)25(44)48-12(6-33)21(22)50-27-20(43)24(17(40)11(5-32)49-27)53-29(28(45)46)3-9(35)15(38)23(52-29)16(39)10(36)4-31/h7,9-27,31-33,35-44H,3-6H2,1-2H3,(H,30,34)(H,45,46)/t7-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20+,21+,22+,23+,24-,25?,26-,27-,29-/m0/s1","(2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C@H1][C@H1][Branch2][Branch2][Ring2][C@H1][Branch2][#Branch1][#C][C@@H1][Branch2][#Branch1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][#C][O][C][Branch1][#Branch2][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][O][O][C@H1][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O][C][=Branch1][C][=O][O][O][O][O][O]
5281236,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C,"The molecule is a carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. It has a role as a bacterial metabolite, a marine metabolite, an animal metabolite and a cofactor. It derives from a hydride of a beta-carotene.",17.1,12.5,"InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+","2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one",
695679,C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CS3,"The molecule is a 1,2,4-oxadizole in which the hydrogens at positions 3 and 5 have been replaced by phenyl and thiophen-2-yl groups, respectively. It is used as a broad spectrum nematicidal seed treatment. It has a role as a nematicide and an agrochemical. It is a member of thiophenes and a 1,2,4-oxadiazole.",67.2,3.2,InChI=1S/C12H8N2OS/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h1-8H,"3-phenyl-5-thiophen-2-yl-1,2,4-oxadiazole",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1]
108158,C(CC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,"The molecule is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a chloromethyl group. It has a role as an alkylating agent, a bacterial xenobiotic metabolite and a mouse metabolite. It is an organochlorine compound and a S-substituted glutathione. It is a conjugate acid of a S-(chloromethyl)glutathione(1-).",184.0,-3.4,"InChI=1S/C11H18ClN3O6S/c12-5-22-4-7(10(19)14-3-9(17)18)15-8(16)2-1-6(13)11(20)21/h6-7H,1-5,13H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1",(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(chloromethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid,[C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][S][C][Cl][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
91847324,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,"The molecule is a glucotriose consisting of D-glucopyranose, alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by two (1->4) glycosidic bonds. The configuration of the anomeric centre at the non-reducing terminus is not specified. It is a partially-defined glycan and a glucotriose.",269.0,-6.9,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17?,18-/m1/s1","(3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][Branch1][#C][C@@H1][C@H1][Branch2][Branch1][=Branch2][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring2][#C][C][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][P][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][O][O][O][O]
53354912,COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=C(C=C2O)OC)O)O,"The molecule is a member of the class of hydroquinones that is benzene-1,4-diol substituted by a methoxy group at position 5 and a prop-en-1-yl group at position 2 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a member of hydroquinones.",79.2,3.3,"InChI=1S/C17H18O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,18-20H,1H2,2-3H3/t11-/m0/s1","2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-5-methoxybenzene-1,4-diol",[C][O][C][=C][Branch2][Ring1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][C][=C][C][=C][C][=Branch1][O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][O][O]
46878511,C1CCN(CC1)CC[C@](C2CCCC2)(C3=CC=CC=C3)O.Cl,The molecule is the hydrochloride salt of (S)-cycrimine. It is a hydrochloride and a cycrimine hydrochloride. It contains a (S)-cycrimine. It is an enantiomer of a (R)-cycrimine hydrochloride.,23.5,,"InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H/t19-;/m1./s1",(1S)-1-cyclopentyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochloride,[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C@][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O].[Cl]
6918933,C[NH+](C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O,"The molecule is an organic cation obtained by protonation of the tertiary amino group of (R,R)-tramadol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R,R)-tramadol. It is an enantiomer of a (S,S)-tramadol(1+).",33.9,3.2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m1/s1","[(1R,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium",[C][NH1+1][Branch1][C][C][C][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][=N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][O]
86289912,CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(CCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O,"The molecule is a trehalose mycolate compound consisting of two C58 mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. A mycobacterial cell wall glycolipid. It has a role as a bacterial metabolite and an antineoplastic agent. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate.",242.0,52.5,"InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-69-81-89-97-105-117(131)115(103-95-87-79-73-71-77-85-93-101-113-107-111(113)99-91-83-75-67-63-59-55-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(118(132)106-98-90-82-70-66-62-58-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)104-96-88-80-74-72-78-86-94-102-114-108-112(114)100-92-84-76-68-64-60-56-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3/t111?,112?,113?,114?,115?,116?,117?,118?,119-,120-,121-,122-,123+,124+,125-,126-,129-,130-/m1/s1","[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][N][C][C][Branch2][Ring2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][C@H1][Branch2][Branch2][P][C@@H1][Branch2][Branch2][N][C@H1][Branch2][Branch2][#Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@@H1][Branch2][#Branch1][#Branch2][C@H1][Branch2][#Branch1][Branch1][C@@H1][Branch2][=Branch1][S][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][#Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O][O][O][O][O][O][O]
45266861,CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)NC(=O)C)CO)O)O,The molecule is a branched amino hexasaccharide consisting of the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to a galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GD1a.,648.0,-13.4,"InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,85-37(23)26(65)17(63)6-52)87-39-29(68)20(9-55)80-43(32(39)71)84-36-25(51-14(3)60)42(79-19(8-54)28(36)67)83-35-22(11-57)81-44(82-34-21(10-56)78-41(73)31(70)30(34)69)33(72)40(35)88-48(46(76)77)5-16(62)24(50-13(2)59)38(86-48)27(66)18(64)7-53/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,47-,48-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][O][#Branch2][C][C@@][Branch1][#C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][C@H1][Branch2][=Branch2][#Branch2][C@H1][Branch2][=Branch2][Ring2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][#Branch1][S][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@H1][Branch2][=Branch1][O][O][C@H1][Branch2][Branch1][C][C@@H1][Branch2][Ring2][=N][C@H1][Ring1][=Branch1][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][C@@H1][C@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][N][C][=Branch1][C][=O][C][C][O][O][O]
25164050,CCC(C)(C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)O)C4=CN(C5=CC=CC=C54)C(C)(C)CC)O,"The molecule is a member of the class of dihydroxy-1,4-benzoquinones that is asterriquinone in which the double bonds in both of the N-(3-methylbut-1-en-3-yl) groups have been reduced to single bonds. It is a member of asterriquinones and a member of dihydroxy-1,4-benzoquinones.",84.5,6.0,"InChI=1S/C32H34N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h9-18,35,38H,7-8H2,1-6H3","2,5-dihydroxy-3,6-bis[1-(2-methylbutan-2-yl)indol-3-yl]cyclohexa-2,5-diene-1,4-dione",[C][C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][O]
9543177,CC1=C(C=C(C=C1[N+](=O)[O-])NC(=O)C)N,"The molecule is a member of the class of amino-nitrotoluenes that is 2-amino-6-nitrotoluene bearing an additional acetamido group at position 4. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene, a member of acetamides and an aromatic amide.",101.0,0.6,"InChI=1S/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13)",N-(3-amino-4-methyl-5-nitrophenyl)acetamide,[C][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][N]
121232693,CCS[C@H]1[C@H]2C(=O)N([C@]3(C[C@@H]3C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](CS1)C(=O)N([C@]4(C[C@@H]4C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C,"The molecule is a heterodetic cyclic peptide that is biosynthesised by an engineered strain of Escherichia coli It has a role as an Escherichia coli metabolite. It is a heterodetic cyclic peptide, a dithioacetal and a monohydroxyquinoline.",367.0,4.3,"InChI=1S/C54H64N10O14S2/c1-10-79-50-41-49(74)64(9)54(22-27(54)3)52(76)78-24-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)36(25-80-50)48(73)63(8)53(21-26(53)2)51(75)77-23-35(43(68)56-29(5)47(72)62(41)7)60-45(70)40-38(66)20-31-16-12-14-18-33(31)58-40/h11-20,26-29,34-36,41,50,65-66H,10,21-25H2,1-9H3,(H,55,67)(H,56,68)(H,59,69)(H,60,70)/t26-,27-,28-,29-,34+,35+,36-,41+,50+,53-,54-/m0/s1",,[C][C][S][C@H1][C@H1][C][=Branch1][C][=O][N][Branch2][#Branch2][Ring1][C@][Branch1][=Branch1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][#Branch1][=N][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][Ring1][C][=Branch1][C][=O][N][Branch2][=Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][S][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch2][Branch1][=Branch2][C@][Branch1][=Branch1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch2][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C]
9926791,C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N,"The molecule is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It is a pyrrolopyrimidine, a N-acylpiperidine, a nitrile and a tertiary amino compound.",88.9,1.5,"InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1","3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile",[C][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][#N]
87179336,CCCC/C=C\\CCCCCCCC(=O)N,The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of myristoleic acid with ammonia. It derives from a myristoleic acid.,43.1,4.5,"InChI=1S/C14H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H2,15,16)/b6-5-",(Z)-tetradec-9-enamide,
5282310,CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O,The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It derives from a tetradecanoic acid.,69.6,11.8,"InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1","N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetradecanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
5366506,C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C=C\\CC(OC)(C)C)/C)/C)/C)\\C)\\C)/C=C/CC(OC)(C)C,"The molecule is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are replaced by methyl groups. It has a role as a bacterial metabolite.",18.5,13.9,"InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+","(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene",
165000,C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O,"The molecule is an oxonium betaine that is the conjugate base of cyanin, arising from regioselective deprotonation of the 7-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanin.",266.0,-3.0,"InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,31-38H,7-8H2/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1","2-(3,4-dihydroxyphenyl)-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-7-one",[C][=C][C][=Branch2][=Branch1][=C][=C][Branch2][=Branch1][=Branch2][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch2][Ring1][S][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][Ring2][Ring1][#Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
145864724,CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)[O-],The molecule is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin.,78.8,3.6,"InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p-1",6-hydroxy-8-methoxy-2-methyl-4-oxobenzo[g]chromen-5-olate,[C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][=C][Branch2][Ring1][C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][Ring1][#C][O][C][O][O-1]
11859618,C[NH+]1[C@@H]2CC[C@H]1CC(C2)O,The molecule is conjugate acid of tropine arising from protonation of the tertiary amino group. It is a conjugate acid of a tropine.,24.7,0.8,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8?","(1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol",[C][NH1+1][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O]
70678637,CCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O)O,"The molecule is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2,3-OH-24:0).",270.0,10.8,"InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/p-1/t37-,38-,39+,40-,41-,42?,43-,44+,45+,46+,47?/m0/s1","[(2S,3S,4S)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch1][C@@H1][Branch2][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O][O][O]
71668320,CCCCCCCCCCC/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-octadecenoic acid. It is an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a petroselinic acid. It is a conjugate acid of a (6Z)-octadecenoyl-CoA(4-).",389.0,1.8,"InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h14-15,26-28,32-34,38,49-50H,4-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b15-14-/t28-,32-,33-,34+,38-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-octadec-6-enethioate",
53239716,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O,The molecule is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-beta-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.,198.0,-4.2,"InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11+,12-,13-,14+/m1/s1","N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][O][C][O][O][O]
6741,C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,"The molecule is the 6alpha-stereoisomer of 6-methylprednisolone. It has a role as an anti-inflammatory drug, a neuroprotective agent, an antiemetic, an adrenergic agent, a xenobiotic and an environmental contaminant. It is a 6-methylprednisolone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.",94.8,1.9,"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1","(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one",[C][C@H1][C][C@H1][C@@H1][C][C][C@@][Branch2][Ring1][P][C@][Ring1][Branch1][Branch2][Ring1][#Branch2][C][C@@H1][Branch2][Ring1][Ring2][C@@H1][Ring1][=Branch2][C@@][Branch1][=N][C][Ring1][=N][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O]
439217,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O,The molecule is a 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has an alpha-configuration at the anomeric position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 6-phosphate(1-).,163.0,-6.8,"InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1","[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate",[C][Branch2][Ring1][Branch1][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
86289641,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)COC(=O)C)O)NC(=O)C)O)C)O)O)O)O)O,The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of an acetyl group to 50% of the O-6 positions of the GlcNAc residue. The structure provided is representative of that in Shigella flexneri serotype 2a and shows the repeating unit containing the acetyl group on the GlcNAc residue. It has a role as an antigen.,381.0,-7.4,"InChI=1S/C34H57NO24/c1-8-16(39)20(43)23(46)31(51-8)59-29-22(45)17(40)9(2)52-34(29)58-28-25(48)33(53-10(3)26(28)56-32-24(47)21(44)18(41)13(6-36)55-32)57-27-15(35-11(4)37)30(49)54-14(19(27)42)7-50-12(5)38/h8-10,13-34,36,39-49H,6-7H2,1-5H3,(H,35,37)/t8-,9-,10-,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-/m0/s1","[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl acetate",[C][C@H1][C@@H1][Branch2][Branch2][#C][C@H1][Branch2][Branch2][#Branch2][C@H1][Branch2][Branch2][Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@@H1][Branch2][#Branch1][Branch2][C@H1][Branch2][#Branch1][Ring1][C@@H1][Branch2][=Branch1][=C][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][=Branch1][Ring1][C@@H1][Branch2][Ring1][S][O][C@H1][Branch2][Ring1][#Branch2][C@@H1][Ring1][=Branch1][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][O][C@@H1][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][C][O][N][C][=Branch1][C][=O][C][O][C][O][O][O][O][O]
53481777,CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCC/C=C\\CCCC)O)O,The molecule is an N-hydroxytetradecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxytetradec-9-enoyl. It has a role as a human urinary metabolite.,128.0,8.9,"InChI=1S/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44)/b15-13-,29-27+/t34?,35-,36+/m0/s1","[(E,2S,3R)-3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate",
23677060,O[As](=O)(O)[O-].[Na+],The molecule is an inorganic sodium salt that is the monosodium salt of arsenic acid. It has a role as a carcinogenic agent. It contains an arsenate(1-).,80.6,,"InChI=1S/AsH3O4.Na/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+1/p-1",sodium;dihydrogen arsorate,[O][As][=Branch1][C][=O][Branch1][C][O][O-1].[Na+1]
6558437,C1CN[C@H](CN1)C(=O)O,The molecule is a piperazine-2-carboxylic acid having (R)-configuration. It is a conjugate acid of a (R)-piperazine-2-carboxylate. It is an enantiomer of a (S)-piperazine-2-carboxylic acid. It is a tautomer of a (R)-piperazine-2-carboxylic acid zwitterion.,61.4,-3.5,"InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1",(2R)-piperazine-2-carboxylic acid,[C][C][N][C@H1][Branch1][Branch1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O]
16755646,C(CC(C(=O)[O-])[NH3+])C[NH3+],The molecule is an alpha-amino-acid cation. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ornithinium(2+). It is a conjugate acid of an ornithine.,95.4,-3.8,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1","2,5-bis(azaniumyl)pentanoate",[C][Branch1][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][C][NH3+1]
57483975,C1=CC(=C(C(=C1Cl)CC(=O)[O-])Cl)Cl.[NH4+],"The molecule is an ammonium salt comprising equimolar amounts of chlorfenac(1-) anions and ammonium cations. An obsolete herbicide. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a chlorfenac(1-).",41.1,,"InChI=1S/C8H5Cl3O2.H3N/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);1H3","azanium;2-(2,3,6-trichlorophenyl)acetate",[C][=C][C][=Branch2][Ring1][C][=C][Branch1][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][C][C][=Branch1][C][=O][O-1][Cl][Cl].[NH4+1]
15222911,COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O,"The molecule is a trimethoxyflavone that is tricin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a 3',5'-di-O-methyltricetin.",94.4,2.0,"InChI=1S/C18H16O7/c1-22-10-6-11(19)17-12(20)8-13(25-14(17)7-10)9-4-15(23-2)18(21)16(5-9)24-3/h4-8,19,21H,1-3H3","5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one",[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][O][C][O]
147311,C1CNC2=CC(=C(C=C21)O)O,The molecule is a member of the class of indoles that is indoline with hydroxy substituents at positions 5 and 6. It has a role as a metabolite. It is a member of indoles and a member of catechols. It derives from a hydride of an indoline.,52.5,1.2,"InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2","2,3-dihydro-1H-indole-5,6-diol",[C][C][N][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][O]
91862037,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)OS(=O)(=O)O,"The molecule is a disaccharide derivative consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is an enol, an oligosaccharide sulfate and a disaccharide derivative.",313.0,-5.0,"InChI=1S/C12H19NO17S2/c14-4-3(13-31(21,22)23)11(20)28-2(1-27-32(24,25)26)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-5,7-8,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,7-,8-,11+,12-/m1/s1","(2R,3R,4R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid",[C][Branch2][Branch1][Branch2][C@@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C][=Branch1][N][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
4125251,C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=C(C=C4)NCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)O)N)N,"The molecule is a combined intercalating and chelating reagent. The iron chelate, prepared by adding Fe(NH4)2(SO4)2, effects random oxidative cleavage of DNA in the presence of O2 and a reducing agent. This activity is useful as a footprinting probe. It has a role as a chelator.",218.0,-0.9,"InChI=1S/C33H39N7O7/c1-38-28-16-23(35)6-10-26(28)25-9-5-22(34)15-27(25)33(38)21-3-7-24(8-4-21)36-11-2-12-37-29(41)17-39(18-30(42)43)13-14-40(19-31(44)45)20-32(46)47/h3-10,15-16H,2,11-14,17-20,34H2,1H3,(H6,35,36,37,41,42,43,44,45,46,47)","2-[carboxymethyl-[2-[carboxymethyl-[2-[3-[4-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)anilino]propylamino]-2-oxoethyl]amino]ethyl]amino]acetate",[C][N+1][=C][C][=C][Branch2][=Branch1][Ring2][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=Branch2][Branch1][#Branch1][=C][C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O][N][N]
86289180,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-],"The molecule is a hexacosatetraenoate that is the conjugate base of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid.",40.1,10.2,"InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-25H2,1H3,(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15-","(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate",
444796,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O,"The molecule is a single-stranded DNA oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 5'-phosphate. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and a thymidine 5'-monophosphate residue.",374.0,-5.8,"InChI=1S/C30H41N6O22P3/c1-13-7-34(28(41)31-25(13)38)22-4-16(37)19(54-22)10-52-60(47,48)58-18-6-24(36-9-15(3)27(40)33-30(36)43)56-21(18)12-53-61(49,50)57-17-5-23(55-20(17)11-51-59(44,45)46)35-8-14(2)26(39)32-29(35)42/h7-9,16-24,37H,4-6,10-12H2,1-3H3,(H,47,48)(H,49,50)(H,31,38,41)(H,32,39,42)(H,33,40,43)(H2,44,45,46)/t16-,17-,18-,19+,20+,21+,22+,23+,24+/m0/s1","[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate",[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C][C@@H1][Branch2][#Branch1][=Branch1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][Ring2][P][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch1][#C][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O]
6654,CC1=CCC2CC1C2(C)C,"The molecule is a pinene that is bicyclo[3.1.1]hept-2-ene substituted by methyl groups at positions 2, 6 and 6 respectively. It has a role as a plant metabolite.",0.0,2.8,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3","2,6,6-trimethylbicyclo[3.1.1]hept-2-ene",[C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
86290146,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is a 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodotriacontanoic acid (3-oxolacceroic acid). It has a role as a human metabolite. It is a 3-oxo-fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a dotriacontanoic acid. It is a conjugate acid of a 3-oxodotriacontanoyl-CoA(4-).",406.0,9.1,"InChI=1S/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/t42-,46-,47-,48+,52-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxodotriacontanethioate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
11235450,CC(=O)O[C@H]1C[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)C,"The molecule is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol, a tetracyclic diterpenoid and a methyl ester.",103.0,2.1,"InChI=1S/C23H30O7/c1-12(24)30-18-10-14-15(11-16-13(7-9-29-16)19(14)20(26)28-5)22(4)17(25)6-8-21(2,3)23(18,22)27/h7,9,14-15,18-19,27H,6,8,10-11H2,1-5H3/t14-,15+,18+,19-,22+,23-/m1/s1","methyl (4aR,5S,6aR,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate",[C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C@H1][Branch2][Ring1][Ring2][C][C][=C][Branch1][#Branch2][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][O][Ring1][#Branch2][C@@][Branch2][Ring1][Ring2][C@@][Ring1][P][Branch1][=C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][Branch1][C][C][C][O][C]
37873,C=C(C(=O)O)O,"The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid substituted by a hydroxy group at position 2. It has a role as a human metabolite. It derives from an acrylic acid.",57.5,0.2,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h4H,1H2,(H,5,6)",2-hydroxyprop-2-enoic acid,[C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
70678984,CP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O,The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-phosphate.,172.0,-4.5,"InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1","[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]oxy-methylphosphinate",[C][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O]
73427387,CCCCCCCCCCCCCC[C@H]([C@H]([C@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=CC=C2)O)O,The molecule is a C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has a role as a ceramide allergen.,160.0,8.0,"InChI=1S/C39H67NO8/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-32(42)36(44)31(27-28-33-37(45)39(47)38(46)34(29-41)48-33)40-35(43)26-21-15-12-13-17-22-30-23-18-16-19-24-30/h16,18-19,23-24,27-28,31-34,36-39,41-42,44-47H,2-15,17,20-22,25-26,29H2,1H3,(H,40,43)/b28-27+/t31-,32+,33+,34+,36-,37-,38-,39+/m0/s1","N-[(E,3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadec-1-en-3-yl]-8-phenyloctanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Branch1][Branch1][C@H1][Branch2][Ring2][S][C@H1][Branch2][Ring1][Branch2][/C][=C][/C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O]
70678555,CC1C2=N[C@@](CC3=C([C@](C(=N3)/C(=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)/C)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C.[Co],The molecule is a cobalt corrinoid that is precorrin-8 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It derives from a precorrin-8X. It is a conjugate acid of a cobalt-precorrin-8(6-).,299.0,,"InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1","cobalt;3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethyl-10,15,18,19-tetrahydro-3H-corrin-21-id-3-yl]propanoic acid",
132472302,C[C@@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)OS(=O)(=O)O)C(C)C,"The molecule is a brassinosteroid that is 24-epi-cathasterone on which the hydroxy hydrogen at position 22 has been replaced by a sulfo group. It has a role as a Brassica napus metabolite. It is a 3alpha-hydroxy steroid, a brassinosteroid, a 6-oxo steroid and a steroid sulfate.",109.0,6.3,"InChI=1S/C28H48O6S/c1-16(2)17(3)13-26(34-35(31,32)33)18(4)21-7-8-22-20-15-25(30)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-24,26,29H,7-15H2,1-6H3,(H,31,32,33)/t17-,18-,19-,20-,21+,22-,23-,24+,26-,27+,28+/m0/s1","[(2S,3S,5S)-2-[(3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-yl] hydrogen sulfate",[C][C@@H1][Branch2][Branch1][=Branch2][C][C@@H1][Branch2][Ring2][O][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][N][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C@@H1][C@@][Ring1][#Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][C][C]
102574038,C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)CO,"The molecule is a cholestanoid that is cholestanol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It is a cholestanoid, a 3beta-hydroxy steroid and a 26-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.",40.5,8.0,"InChI=1S/C27H48O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h18-25,28-29H,5-17H2,1-4H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1","(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol",[C][C@H1][Branch2][Ring2][O][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][C][O]
11338503,CCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C,The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of heptanoic acid with the hydroxy group of all-trans-retinol. It derives from a heptanoic acid.,26.3,8.7,"InChI=1S/C27H42O2/c1-7-8-9-10-16-26(28)29-21-19-23(3)14-11-13-22(2)17-18-25-24(4)15-12-20-27(25,5)6/h11,13-14,17-19H,7-10,12,15-16,20-21H2,1-6H3/b14-11+,18-17+,22-13+,23-19+","[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] heptanoate",
5289590,C([C@H]([C@@H](C(=O)CO)O)O)O,"The molecule is the D-enantiomer of xylulose. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a L-xylulose.",98.0,-2.6,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1","(3S,4R)-1,3,4,5-tetrahydroxypentan-2-one",[C][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][O][O]
11551966,CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1,The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of hexadecan-1-ol. It has a role as a bacterial xenobiotic metabolite. It derives from a hexadecan-1-ol and a benzoic acid.,26.3,10.0,"InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3",hexadecyl benzoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
135411,C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)O,"The molecule is a naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells. It has a role as an apoptosis inducer and a retinoic acid receptor gamma agonist. It is a member of adamantanes, a monocarboxylic acid, a naphthoic acid and a member of phenols.",57.5,7.4,"InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)",6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid,[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][Branch1][Ring2][C][Ring1][#Branch1][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][O]
23723101,CN(C)CCO[C@@H](C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O,"The molecule is the maleic acid salt of (S)-carbinoxamine. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a (S)-carbinoxamine.",100.0,,"InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1","(Z)-but-2-enedioic acid;2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine",
14057236,CC/C=C\\CC(/C=C/C=C\\CCCCCCCC(=O)O)OO,"The molecule is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,15Z)-octadecatrienoic acid which is substituted at position 13 by a hydroperoxy group. It is a conjugate acid of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate.",66.8,4.8,"InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+","(9Z,11E,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid",
71627260,C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O,The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6).,759.0,-15.8,"InChI=1S/C59H103NO46/c60-4-2-1-3-5-89-51-43(87)45(101-58-50(39(83)30(74)20(11-66)97-58)106-59-49(38(82)29(73)21(12-67)98-59)105-55-42(86)35(79)26(70)17(8-63)94-55)31(75)22(99-51)13-90-52-44(88)46(102-57-48(37(81)28(72)19(10-65)96-57)104-54-41(85)34(78)25(69)16(7-62)93-54)32(76)23(100-52)14-91-56-47(36(80)27(71)18(9-64)95-56)103-53-40(84)33(77)24(68)15(6-61)92-53/h15-59,61-88H,1-14,60H2/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52+,53-,54-,55-,56+,57-,58-,59-/m1/s1","(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6R)-6-(5-aminopentoxy)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch1][Ring2][C][C][N][C][C][O][C@H1][C@H1][Branch2][=N][=C][C@H1][Branch2][=Branch2][#Branch2][C@@H1][Branch2][=Branch2][Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][Branch2][#Branch1][C@H1][Branch2][Branch1][Branch2][C@@H1][Branch2][Branch1][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
12473,C1=CNC(=C1)C(=O)O,The molecule is a pyrrolecarboxylic acid that is 1H-pyrrole carrying a carboxy substituent at position 2. It has a role as a plant metabolite. It is a conjugate acid of a pyrrole-2-carboxylate.,53.1,0.8,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",1H-pyrrole-2-carboxylic acid,[C][=C][N][C][=Branch1][Ring2][=C][Ring1][Branch1][C][=Branch1][C][=O][O]
151842,CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O,The molecule is a C22 hydroxy fatty acid with the hydroxy group at the 13-position and intermediate in the synthesis of sophorosyloxydocosanoate; a yeast glycolipid with potential medical and chemical engineering applications. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 13-hydroxydocosanoate.,57.5,7.7,"InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)",13-hydroxydocosanoic acid,[C][C][C][C][C][C][C][C][C][C][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O]
25245298,CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[NH3+])O,The molecule is the ammonium ion resulting from the protonation of the amino group of psychosine. It has a role as a human metabolite. It is a conjugate acid of a psychosine.,147.0,3.7,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1","[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]azanium",[C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][NH3+1][O]
53239801,CCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,The molecule is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of propanoyl-AMP; major species at pH 7.3 It derives from an adenosine 5'-monophosphate and a propionic acid. It is a conjugate base of a propanoyl-AMP.,195.0,-2.6,"InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/p-1/t6-,9-,10-,13-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoyl phosphate",[C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O]
13344,C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+],The molecule is the anhydrous form of the tripotassium salt of citric acid. It has a role as a diuretic. It contains a citrate(3-).,141.0,,"InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3","tripotassium;2-hydroxypropane-1,2,3-tricarboxylate",[C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O].[K+1].[K+1].[K+1]
56927709,C[NH2+][C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)[NH3+])O)O)O)O)[NH3+],The molecule is an ammonium ion that is the trication of hygromycin B arising from protonation of the three amino groups; major species at pH 7.3. It is a conjugate acid of a hygromycin B.,280.0,-6.6,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1","[(1S,2R,3R,4S,5R)-3-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-azaniumyl-2-hydroxyethyl)-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4-yl]oxy-5-azaniumyl-2,4-dihydroxycyclohexyl]-methylazanium",[C][NH2+1][C@H1][C][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@H1][C@@H1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch1][Ring2][O][Ring1][O][C@@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][#Branch1][C][Branch1][Ring1][C][O][NH3+1][O][O][O][O][NH3+1]
53477664,CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=C(C(=O)NC2=O)C,The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of 3'-deoxythymidine 5'-triphosphate and ethanol. It derives from a ddTTP and an ethanol.,208.0,-4.1,"InChI=1S/C12H21N2O13P3/c1-3-23-28(17,18)26-30(21,22)27-29(19,20)24-7-9-4-5-10(25-9)14-6-8(2)11(15)13-12(14)16/h6,9-10H,3-5,7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,13,15,16)/t9-,10+/m0/s1","[ethoxy(hydroxy)phosphoryl] [hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate",[C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C]
5281887,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O,The molecule is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 17 via a glycosidic linkage. It is a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 17-glucosiduronate.,137.0,2.7,"InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1","(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid",[C][C@][C][C][C@H1][C@H1][Branch2][Ring2][Ring1][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][C][C][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O]
54679752,C1=CC(=C(C=C1O)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O,"The molecule is a hydroxycoumarin that is 4,7-dihydroxy-2H-chromen-2-one substituted by a 2,4-dihydroxyphenyl group at position 3. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antifungal agent and an antibacterial agent. It is a hydroxycoumarin and a polyphenol.",107.0,1.8,"InChI=1S/C15H10O6/c16-7-1-3-9(11(18)5-7)13-14(19)10-4-2-8(17)6-12(10)21-15(13)20/h1-6,16-19H","3-(2,4-dihydroxyphenyl)-4,7-dihydroxychromen-2-one",[C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][Ring1][O][=O][O]
138911140,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)O)O,The molecule is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the beta-D-glucosyl group has been converted to the corresponding acetate. Identified in PMID: 23549747 Fig. S21 peak 4. It is an acetate ester and a glycosyloxyflavone. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).,292.0,-1.1,"InChI=1S/C29H32O18/c1-8-18(35)23(40)27(47-28-24(41)22(39)20(37)16(45-28)7-42-9(2)30)29(43-8)46-26-21(38)17-12(32)5-11(31)6-15(17)44-25(26)10-3-13(33)19(36)14(34)4-10/h3-6,8,16,18,20,22-24,27-29,31-37,39-41H,7H2,1-2H3/t8-,16+,18-,20+,22-,23+,24+,27+,28-,29-/m0/s1","[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate",[C][C@H1][C@@H1][Branch2][#Branch1][#Branch1][C@H1][Branch2][#Branch1][C][C@H1][Branch2][Ring2][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O][O][C@H1][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@@H1][Branch1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][O][O][O][O][O]
452704,C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])O)Br)Br)O)[N+](=O)[O-],"The molecule is a C-nitro compound which consists of a fluorescein skeleton substituted by bromo groups at positions 4 and 5 and nitro groups at positions 2 and 7. It is an organobromine compound, a C-nitro compound, an oxaspiro compound, a member of 2-benzofurans, a member of xanthenes and a lactone. It derives from a fluorescein. It is a conjugate acid of an eosin b(2-).",168.0,5.6,"InChI=1S/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H","4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitrospiro[2-benzofuran-3,9'-xanthene]-1-one",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][C][=Branch2][Ring2][#Branch1][=C][Branch2][Ring2][C][C][=Branch2][Ring1][=N][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][#C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Br][Br][O][N+1][=Branch1][C][=O][O-1]
86289525,C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)[O-],"The molecule is a flavonoid oxoanion that is the conjugate base of pseudobaptigenin, obtained by deprotonation of the hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antiprotozoal drug and a plant metabolite. It is a conjugate base of a pseudobaptigenin.",67.8,3.3,"InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2/p-1","3-(1,3-benzodioxol-5-yl)-4-oxochromen-7-olate",[C][O][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=C][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O-1]
97051,C1C[C@H](N(C1)C(=O)CNC(=O)CN)C(=O)O,"The molecule is a tripeptide composed of glycine, glycine and L-proline amino acids joined in sequence by peptide linkages. It is a tautomer of a Gly-Gly-Pro zwitterion.",113.0,-4.0,"InChI=1S/C9H15N3O4/c10-4-7(13)11-5-8(14)12-3-1-2-6(12)9(15)16/h6H,1-5,10H2,(H,11,13)(H,15,16)/t6-/m0/s1",(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid,[C][C][C@H1][Branch2][Ring1][Ring1][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O]
131801209,C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OCCCCCN)C)O)O)O)O,The molecule is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.,164.0,-2.5,"InChI=1S/C17H33NO9/c1-8-10(19)12(21)13(22)17(26-8)27-15-11(20)9(2)25-16(14(15)23)24-7-5-3-4-6-18/h8-17,19-23H,3-7,18H2,1-2H3/t8-,9-,10-,11-,12+,13+,14+,15+,16+,17+/m0/s1","(2R,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6S)-2-(5-aminopentoxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@@H1][Branch2][Ring2][O][C@H1][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][C][C][C][C][N][C][O][O][O][O]
72551578,C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)CC(=O)[O-],"The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 20-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a HEPE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 20-HEPE.",60.4,5.0,"InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-,15-13-","(5Z,8Z,11Z,14Z,17Z)-20-hydroxyicosa-5,8,11,14,17-pentaenoate",
121232656,COC1=CC(=CC2=C1OC(C2COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O,"The molecule is a guaiacyl lignin that is glycosmisic acid in which the alcoholic hydrogen is replaced by a sulfo group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a guaiacyl lignin, an alkyl sulfate and a member of guaiacols. It derives from a glycosmisic acid.",157.0,1.7,"InChI=1S/C20H20O10S/c1-27-16-9-12(4-5-15(16)21)19-14(10-29-31(24,25)26)13-7-11(3-6-18(22)23)8-17(28-2)20(13)30-19/h3-9,14,19,21H,10H2,1-2H3,(H,22,23)(H,24,25,26)/b6-3+","(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-(sulfooxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid",[C][O][C][=C][C][=Branch2][Ring2][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=C][C][Ring1][Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][/C][=C][/C][=Branch1][C][=O][O]
439972,COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O,"The molecule is an indole alkaloid, an alkaloid ester and a methyl ester. It is a conjugate base of a strictosidine aglycone(1+).",83.6,2.2,"InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/t12-,15+,18+,21-/m1/s1","methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxylate",[C][O][C][=Branch1][C][=O][C][=C][O][C@H1][Branch2][Ring1][S][C@@H1][Branch2][Ring1][#Branch2][C@@H1][Ring1][=Branch1][C][C@H1][C][=C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=C][O]
44389277,C1CC(=O)OC1CC2=CC(=C(C(=C2)O)O)O,"The molecule is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3,4,5-trihydroxyphenyl group. It has a role as a human urinary metabolite. It is a butan-4-olide and a benzenetriol. It derives from a gamma-valerolactone.",87.0,1.1,"InChI=1S/C11H12O5/c12-8-4-6(5-9(13)11(8)15)3-7-1-2-10(14)16-7/h4-5,7,12-13,15H,1-3H2","5-[(3,4,5-trihydroxyphenyl)methyl]oxolan-2-one",[C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O]
57339222,C[C@H](CCN)[C@H](C(=O)NCCCC[C@@H](C(=O)O)N)N,The molecule is a dipeptide formed by formal condensation of the carboxy group of (3R)-3-methyl-D-ornithine with the side-chain amino group of L-lysine. It is a conjugate base of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+).,145.0,-3.6,"InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/t8-,9+,10-/m1/s1","(2S)-2-amino-6-[[(2R,3R)-2,5-diamino-3-methylpentanoyl]amino]hexanoic acid",[C][C@H1][Branch1][Ring2][C][C][N][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N]
129320291,CC[C@]12C[C@@](C3=NC4=CC=CC=C4[C@]35[C@H]1[NH+](CC5)CC=C2)(C(=O)OC)O,"The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine.",63.3,2.2,"InChI=1S/C21H24N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,17,25H,3,10-13H2,1-2H3/p+1/t17-,19-,20-,21+/m0/s1","methyl (1R,10R,12R,19S)-12-ethyl-10-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaene-10-carboxylate",[C][C][C@][C][C@@][Branch2][Ring1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C@H1][Ring1][=N][NH1+1][Branch1][Branch1][C][C][Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O]
15276226,C/C(=C\\CCC(C)(C=C)O)/C=O,"The molecule is a monoterpenoid that is linalool bearing an oxo substituent at position 8. It is a monoterpenoid, a tertiary alcohol and an enal.",37.3,1.4,"InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+","(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienal",
52940203,C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)NC(=O)C)O)NC(=O)C,The molecule is an amino sugar that consists of 6-deoxy-alpha-D-mannose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative.,108.0,-2.1,"InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9+,10+/m1/s1","N-[(2R,3S,4S,5S,6S)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]acetamide",[C][C@@H1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][N][C][=Branch1][C][=O][C]
135398680,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N,The molecule is a GDP-L-galactose having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate acid of a GDP-beta-L-galactose(2-).,327.0,-6.2,"InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1","[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate",[C][=N][C][=C][Branch2][Branch1][N][N][Ring1][Branch1][C@H1][C@@H1][Branch2][Branch1][Ring1][C@@H1][Branch2][Ring2][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][N][=C][Branch1][#Branch1][N][C][Ring2][Ring2][Ring1][=O][N]
129011070,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)CO,"The molecule is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 18. It has a role as a human urinary metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 18-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.",57.5,3.0,"InChI=1S/C19H30O3/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-20)16(14)4-5-17(19)22/h12,14-17,20,22H,2-11H2,1H3/t12-,14+,15-,16-,17-,18-,19+/m0/s1","(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-13-(hydroxymethyl)-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one",[C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][#Branch2][C@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][Branch1][O][C][O]
152841,CC1=C2C(=O)CC(OC2=C(C3=C1OC4=C(C(=C(C(=C4C(=O)O3)C)Cl)O)C=O)O)(C)C,"The molecule is a member of the class of depsidones that is 3,4-dihydro-H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by a chloro group at position 9, hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound, a polyphenol and an organochlorine compound.",119.0,3.7,"InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3","9-chloro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde",[C][C][=C][C][=Branch1][C][=O][C][C][Branch2][Ring2][=N][O][C][Ring1][#Branch1][=C][Branch2][Ring2][Ring2][C][=C][Ring1][O][O][C][=C][Branch2][Ring1][Branch2][C][=Branch2][Ring1][Ring1][=C][Branch1][#C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][Cl][O][C][=O][O][Branch1][C][C][C]
5281757,C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,The molecule is a C-glycosyl compound that is genistein substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glucosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a member of 7-hydroxyisoflavones. It derives from a genistein.,177.0,0.2,"InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1","5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one",[C][=C][C][=Branch2][Branch1][Ring2][=C][C][=C][Ring1][=Branch1][C][=C][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=Branch2][Ring1][#C][=C][C][=Branch2][Ring1][=Branch2][=C][Ring1][Branch2][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O]
53357352,CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)CCCC(C)O)O,"The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 4 of the pentyl chain has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.",60.7,4.8,"InChI=1S/C21H30O3/c1-13(2)17-9-8-14(3)10-18(17)21-19(23)11-16(12-20(21)24)7-5-6-15(4)22/h10-12,15,17-18,22-24H,1,5-9H2,2-4H3/t15?,17-,18+/m0/s1","5-(4-hydroxypentyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol",[C][C][=C][C@H1][Branch1][=N][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=C][C][C][=C][Branch2][Ring1][C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][Branch1][C][C][O][O]
9986866,COC1=C(C2=C(C(=C1)O)C(=C3C(=C2)CC(OC3=O)CC(=O)OC)O)C4=C(C=C(C5=C4C=C6CC(OC(=O)C6=C5O)CC(=O)OC)O)OC,"The molecule is a binaphthopyran resulting from the formal oxidative dimerisation at position 6 of two molecules of methyl (9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydro-1H-naphtho[2,3-c]pyran-3-yl)acetate. It is a binaphthopyran, a methyl ester, a polyketide, a ring assembly, an aromatic ether and a member of phenols.",205.0,5.2,"InChI=1S/C34H30O14/c1-43-21-11-19(35)27-17(7-13-5-15(9-23(37)45-3)47-33(41)25(13)31(27)39)29(21)30-18-8-14-6-16(10-24(38)46-4)48-34(42)26(14)32(40)28(18)20(36)12-22(30)44-2/h7-8,11-12,15-16,35-36,39-40H,5-6,9-10H2,1-4H3","methyl 2-[6-[9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetate",[C][O][C][=C][Branch2][Ring2][Branch2][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch2][Ring1][Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch2][C][C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][C][=Branch1][C][=O][O][C][O][C][=C][Branch2][Ring2][Ring2][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][C][=C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][O][C][C][=Branch1][C][=O][O][C][O][O][C]
10430190,CNCCC1=C2C=CC3=CC(=C(C=C3C2=C(C(=C1OC)OC)OC)OC)OC,"The molecule is a phenanthrene substituted by a 2-(methylamino)ethyl group at position 1 and by methoxy groups at positions 2,3,4,6 and 7, respectively. It is a plant metabolite isolated from Annona purpurea and Fagonia olivieri. It has a role as a plant metabolite. It is a member of phenanthrenes, an aromatic ether, a polyether, a secondary amino compound and a phenanthrene alkaloid.",58.2,4.1,"InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3","N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine",[C][N][C][C][C][=C][C][=C][C][=C][C][=Branch2][Ring1][=N][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Branch1][O][C][=Branch1][=Branch1][=C][Ring1][=C][O][C][O][C][O][C][O][C][O][C]
6918840,C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O,"The molecule is a rebaudioside that is rubusoside in which the hydroxy groups at positions 3 and 4 of the beta-D-glucopyranosyloxy group at the 13alpha position have both been converted to the corresponding beta-D-glucopyranoside. It has a role as a sweetening agent. It is a beta-D-glucoside, a tetracyclic diterpenoid and a rebaudioside. It derives from a rubusoside and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.",374.0,-2.8,"InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate",[C][C@@][C][C][C][C@@][Branch2][#Branch1][N][C@H1][Ring1][=Branch1][C][C][C@][C@H1][Ring1][#Branch2][C][C][C@][Branch1][Ring2][C][Ring1][=Branch1][Branch1][Branch2][C][=Branch1][C][=C][C][Ring1][=Branch2][O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
6419706,C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O,The molecule is a gluconate having D-configuration. It has a role as a metabolite and a human metabolite. It is a conjugate base of a D-gluconic acid.,141.0,-2.7,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1","(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate",[C][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O][O]
11127621,CC1=CC(=NC=C1)C2=NC=CC(=C2)C(=O)O,"The molecule is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and carboxy groups. It is a member of bipyridines, an aromatic carboxylic acid and a monocarboxylic acid.",63.1,1.4,"InChI=1S/C12H10N2O2/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11/h2-7H,1H3,(H,15,16)",2-(4-methylpyridin-2-yl)pyridine-4-carboxylic acid,[C][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
16599,CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C14.[Cl-],"The molecule is an iminium salt composed of 4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains a victoria blue R(1+).",20.4,,"InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H",[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;chloride,[C][C][NH1+1][=C][C][=C][C][=Branch2][Ring2][C][=C][Branch1][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1].[Cl-1]
17756116,CC1=CC2=CC(=O)C=C3C2=C(N1CCCC(=O)OC)C=C(O3)C,"The molecule is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinolin-8(4H)-one substituted by methyl groups at positions 2 and 5 and a 4-methoxy-4-oxobutyl group at position 4. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as an antimalarial and a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an organic heterotricyclic compound, an enone and a methyl ester.",55.8,1.4,"InChI=1S/C18H19NO4/c1-11-7-13-9-14(20)10-16-18(13)15(8-12(2)23-16)19(11)6-4-5-17(21)22-3/h7-10H,4-6H2,1-3H3","methyl 4-(3,7-dimethyl-11-oxo-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-6-yl)butanoate",[C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Branch1][=N][N][Ring1][O][C][C][C][C][=Branch1][C][=O][O][C][C][=C][Branch1][Ring2][O][Ring1][=C][C]
25246140,CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC,"The molecule is a lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl. It is a member of lipid As and a tetradecanoate ester. It is a conjugate acid of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-).",638.0,23.9,"InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid",
99642563,CCCCCCCC(=O)N[C@H](C(=O)O)O,The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of octanoic acid (caprylic acid) with the amino group of (2S)-hydroxyglycine. It derives from an octanoic acid. It is a conjugate acid of a N-octanoyl-(2S)-hydroxyglycinate.,86.6,1.6,"InChI=1S/C10H19NO4/c1-2-3-4-5-6-7-8(12)11-9(13)10(14)15/h9,13H,2-7H2,1H3,(H,11,12)(H,14,15)/t9-/m0/s1",(2S)-2-hydroxy-2-(octanoylamino)acetic acid,[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
136249538,C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)NC(=O)C,The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-N-acetyl-alpha-D-perosamine. It is a conjugate base of a GDP-N-acetyl-alpha-D-perosamine.,322.0,-5.9,"InChI=1S/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/p-2/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1","[(2R,3S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate",[C][C@@H1][C@H1][Branch2][=Branch1][Branch1][C@@H1][Branch2][Branch1][S][C@@H1][Branch2][Branch1][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][O][O][O][O][N][C][=Branch1][C][=O][C]
126456491,C(C(=O)[C@H](C(=O)O)O)OP(=O)(O)O,The molecule is the ketoaldonic acid phosphate formed formally from D-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It is a conjugate acid of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.,141.0,-2.7,"InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h3,6H,1H2,(H,7,8)(H2,9,10,11)/t3-/m1/s1",(2R)-2-hydroxy-3-oxo-4-phosphonooxybutanoic acid,[C][Branch1][=C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
7368,C1=CC=C(C=C1)C(F)(F)F,The molecule is a fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group. It has a role as a solvent and an environmental contaminant. It is a fluorohydrocarbon and a member of (trifluoromethyl)benzenes. It derives from a fluoroform.,0.0,3.0,"InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H",trifluoromethylbenzene,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
5282317,C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.O.O.[Ca+2],"The molecule is a hydrate that is the dihydrate form of mupirocin calcium. It is an antibacterial drug used for the treatment of skin infections such as impetigo caused by Staphylococcus aureus and meticillin-resistant Staphylococcus aureus (MRSA). It has a role as an antibacterial drug, a protein synthesis inhibitor and an antiinfective agent. It contains a mupirocin calcium (anhydrous).",300.0,,"InChI=1S/2C26H44O9.Ca.2H2O/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;2*1H2/q;;+2;;/p-2/b2*16-13+;;;/t2*17-,18-,19-,20-,21-,24+,25-,26-;;;/m00.../s1","calcium;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate;dihydrate",[C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][O][C][C@@H1][O][C@H1][Ring1][Ring1][C][C@@H1][C@H1][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][P][C@@H1][Branch1][Branch1][O][C][Ring1][=Branch1][C][/C][=Branch2][Ring1][Ring2][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][/C][O][O].[C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][O][C][C@@H1][O][C@H1][Ring1][Ring1][C][C@@H1][C@H1][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][P][C@@H1][Branch1][Branch1][O][C][Ring1][=Branch1][C][/C][=Branch2][Ring1][Ring2][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][/C][O][O].[O].[O].[Ca+2]
7269401,C(=C/C(=O)[O-])\\C=C\\C(=O)[O-],"The molecule is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a (2E,4E)-5-carboxypenta-2,4-dienoate.",80.3,1.5,"InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1+,4-2+","(2E,4E)-hexa-2,4-dienedioate",
111804,CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C,"The molecule is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying additional hydroxy and (2,4-dimethylphenyl)diazenyl substituents at positions 3 and 4 respectively. The disodium salt is the biological stain 'acid red 26'. It has a role as a carcinogenic agent and a cardiotoxic agent. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.",170.0,3.4,"InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)","4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid",[C][C][=C][C][=Branch2][Ring2][=C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][C][=Branch2][Ring1][Branch1][=C][C][Ring1][=Branch1][=C][C][=Branch1][Branch1][=C][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C]
17756750,C1[C@@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)O,The molecule is a dihydrocamalexic acid. It is a conjugate acid of a (S)-dihydrocamalexate. It is an enantiomer of a (R)-dihydrocamalexic acid.,90.8,1.9,"InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m1/s1","(4S)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid",[C][C@@H1][Branch2][Ring1][Branch1][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][O]
6755,C1=CC=C2C(=C1)C(=CC(=O)C2=O)O,"The molecule is 1,4-Naphthoquinone carrying a hydroxy function at C-2. It is obtained from the leaves of Lawsonia inermis. It has a role as a protective agent and an antifungal agent. It is a tautomer of a naphthalene-1,2,4-trione.",54.4,0.9,"InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H","4-hydroxynaphthalene-1,2-dione",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=O][O]
121412669,C(=O)(N)NC(=O)NC(=O)O,The molecule is a member of the class of condensed ureas that is urea in which one of the amino groups has had one of the attached hydrogens replaced by a carbamoyl group and the second amino group has had one of its hydrogens replaced by a carboxy group. It derives from a urea-1-carboxylic acid and a carbamic acid. It is a conjugate acid of a 1-carboxybiuret(1-).,122.0,0.1,"InChI=1S/C3H5N3O4/c4-1(7)5-2(8)6-3(9)10/h(H,9,10)(H4,4,5,6,7,8)",carbamoylcarbamoylcarbamic acid,[C][=Branch1][C][=O][Branch1][C][N][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O]
177447,[36SH2],The molecule is the stable isotope of sulfur with relative atomic mass 35.9670809. The least abundant (0.02 atom percent) isotope of naturally occurring sulfur.,1.0,0.5,InChI=1S/H2S/h1H2/i1+4,sulfane,[36SH2]
9883933,CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O,"The molecule is a carbamate ester that is the N-[1-(isobutyryloxy)ethoxy]carbonyl derivative of [1-(aminomethyl)cyclohexyl]acetic acid. The prodrug for gabapentin, used for treatment of neuropathic pain and restless legs syndrome. It has a role as a prodrug, an anticonvulsant and a calcium channel blocker. It is a monocarboxylic acid, a carbamate ester, a carboxylic ester and an acetal. It derives from a gamma-aminobutyric acid and a gabapentin.",102.0,3.1,"InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)",2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid,[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][O]
5479113,C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C\\[C@H]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)O[C@](O5)(O4)C1=CC=CC=C1)O)C,"The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon thyrsoideum and has been shown to exhibit acaricidal activity. It has a role as a metabolite and an acaricide. It is a diterpenoid, an epoxide, an ortho ester, a terpene lactone and a benzoate ester.",194.0,4.2,"InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11-,18-12+/t24-,25-,26+,28+,30-,31+,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1","[(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate",
53326128,CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@H]4O)C)O,"The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.",49.7,4.4,"InChI=1S/C20H28O3/c1-12(2)14-9-13-5-6-17-19(3)7-4-8-20(17,18(22)23-11-19)15(13)10-16(14)21/h9-10,12,17-18,21-22H,4-8,11H2,1-3H3/t17-,18+,19+,20-/m0/s1","(1R,10S,11S,14R)-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-triene-4,14-diol",[C][C][Branch1][C][C][C][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][C@][Ring1][#Branch1][C][C][C][C@@][Ring1][=Branch1][Branch1][#Branch1][C][O][C@H1][Ring1][Branch2][O][C][O]
46242512,C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@]3(C[C@H]([C@]2(O3)C)OC(=O)CO)C(C)C)OC(=O)/C=C/C4=CC=CC=C4,"The molecule is a guaiane sesquiterpenoid that is isolated from the bark of Phyllanthus engleri, a plant native to Tanzania and Zimbabwe. It acts as a potent and specific inhibitor of renal cancer cell growth. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, a cinnamate ester and a glycolate ester.",82.1,4.8,"InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1","[(1S,2R,5R,6R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate",[C][C@@H1][C][C][C@@H1][C@@H1][Ring1][Branch1][C@@H1][Branch2][Ring1][=C][C@@][Branch2][Ring1][Branch1][C][C@H1][Branch1][#Branch2][C@][Ring1][#Branch1][Branch1][Ring2][O][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
724,C(C(C(=O)O)O)OP(=O)(O)O,"The molecule is a monophosphoglyceric acid having the phospho group at the 3-position. It is an intermediate in metabolic pathways like glycolysis and calvin cycle. It has a role as a fundamental metabolite and an algal metabolite. It is a tetronic acid derivative and a monophosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-phosphoglycerate(3-), a 3-phosphoglycerate(2-) and a 3-phosphoglycerate.",124.0,-2.6,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",2-hydroxy-3-phosphonooxypropanoic acid,[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
5312586,CCCCCC/C=C/C(=O)O,"The molecule is a monounsaturated fatty acid that is nonanoic acid which has undergone dehydrogenation to introduce a trans double bond at the 2-3 position. It is a medium-chain fatty acid, a monounsaturated fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E)-non-2-en-1-ol. It is a conjugate acid of an (E)-non-2-enoate.",37.3,3.2,"InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7+",(E)-non-2-enoic acid,[C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
15381,C1CN2CCC1C(C2)O,"The molecule is quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group. It is a member of quinuclidines, a tertiary amine and a secondary alcohol.",23.5,0.2,"InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2",1-azabicyclo[2.2.2]octan-3-ol,[C][C][N][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][=Branch1][O]
3032615,C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,The molecule is a thiouridine in which the oxygen replaced by sulfur is that at C-4. It has a role as an affinity label and an antimetabolite. It is a thiouridine and a nucleoside analogue.,134.0,-1.4,"InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1","1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=S][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O]
62348,COC1=C(C=CC(=C1)CO)O,The molecule is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols.,49.7,0.0,"InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3",4-(hydroxymethyl)-2-methoxyphenol,[C][O][C][=C][Branch1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][O]
6436630,CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO)O,The molecule is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-sn-glycerol.,66.8,5.8,"InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1","[(2S)-2,3-dihydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate",
118429016,CC(=O)/C=C/C1=C(NC(=O)NC1=O)CC[C@@H]([C@@H]([C@@H](CO)O)O)O,"The molecule is a nucleobase analogue that is uracil substituted with a (1-deoxy-D-ribityl)methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a nucleobase analogue and a pyrimidone. It derives from a uracil.",156.0,-2.8,"InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1","5-[(E)-3-oxobut-1-enyl]-6-[(3S,4S,5R)-3,4,5,6-tetrahydroxyhexyl]-1H-pyrimidine-2,4-dione",[C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C][C@@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O]
529,C(C(=O)O)OP(=O)(O)O,The molecule is the O-phospho derivative of glycolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a glycolic acid. It is a conjugate acid of a 2-phosphonatoglycolate(3-) and a 2-phosphoglycolate.,104.0,-2.0,"InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",2-phosphonooxyacetic acid,[C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
5460953,C1=CC=C(C=C1)C[C@H](C(=O)[O-])N,The molecule is the D-enantiomer of phenylalaninate. It is a conjugate base of a D-phenylalanine. It is an enantiomer of a L-phenylalaninate.,66.2,-0.9,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m1/s1",(2R)-2-amino-3-phenylpropanoate,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N]
86290129,CC(CCCCCCCCCCCCCC(=O)[O-])CO,"The molecule is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxy-15-methyl-palmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion, a methyl-branched fatty acid anion and an omega-hydroxy fatty acid anion. It derives from an isoheptadecanoate. It is a conjugate base of an omega-hydroxy-15-methylpalmitic acid.",60.4,6.6,"InChI=1S/C17H34O3/c1-16(15-18)13-11-9-7-5-3-2-4-6-8-10-12-14-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/p-1",16-hydroxy-15-methylhexadecanoate,[C][C][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][O]
131708362,C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O,"The molecule is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.",1290.0,-21.5,"InChI=1S/C48H76N4O73S11/c53-2-8-24(16(55)12(41(70)107-8)49-126(71,72)73)112-46-31(123-134(95,96)97)20(59)28(34(119-46)38(64)65)116-43-14(51-128(77,78)79)18(57)26(10(110-43)4-105-131(86,87)88)114-48-33(125-136(101,102)103)22(61)30(36(121-48)40(68)69)118-44-15(52-129(80,81)82)19(58)27(11(111-44)5-106-132(89,90)91)115-47-32(124-135(98,99)100)21(60)29(35(120-47)39(66)67)117-42-13(50-127(74,75)76)17(56)25(9(109-42)3-104-130(83,84)85)113-45-23(122-133(92,93)94)6(54)1-7(108-45)37(62)63/h1,6,8-36,41-61,70H,2-5H2,(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+,36+,41-,42+,43+,44+,45-,46+,47+,48+/m0/s1","(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid",[C][=C][Branch2][P][=C][O][C@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][#C][#Branch2][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch2][=N][#C][C@H1][Branch2][=N][C][C@@H1][Branch1][#Branch2][O][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][O][=Branch1][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch2][=Branch2][O][C@H1][Branch2][Branch2][=C][C@@H1][Branch1][#Branch2][O][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][#Branch1][C][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch2][Branch1][#Branch1][C@H1][Branch2][Ring2][#Branch2][C@@H1][Branch1][#Branch2][O][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][Ring1][=Branch1][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
91972264,CC[C@H](C)C(=O)CC1CC1CC2CC2C[C@H]([C@@H](CC)C(=O)[O-])O,The molecule is the conjugate base of ketomycolic acid type-1 (X'). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.,77.4,4.3,"InChI=1S/C19H32O4/c1-4-11(3)17(20)9-14-7-12(14)6-13-8-15(13)10-18(21)16(5-2)19(22)23/h11-16,18,21H,4-10H2,1-3H3,(H,22,23)/p-1/t11-,12?,13?,14?,15?,16+,18+/m0/s1","(2R,3R)-2-ethyl-3-hydroxy-4-[2-[[2-[(3S)-3-methyl-2-oxopentyl]cyclopropyl]methyl]cyclopropyl]butanoate",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1][C][C@H1][Branch1][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O]
2746,CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N,"The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-acetamidobenzoic acid with one of the amino groups of 1,2-phenylenediamine. An oral cytostatic drug with impressive differential activity against leukemic cells and normal stem-cells. Also used in combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a member of acetamides, a member of benzamides and a substituted aniline. It derives from a 1,2-phenylenediamine.",84.2,1.3,"InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)",4-acetamido-N-(2-aminophenyl)benzamide,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
49852403,CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-],"The molecule is the carbohydrate acid derivative anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux. It is a carbohydrate acid derivative anion, an organosulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a fondaparinux.",901.0,-14.1,"InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1","(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate",[C][O][C@@H1][C@@H1][Branch2][N][N][C@H1][Branch2][N][#Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@H1][C@@H1][Branch2][#Branch2][Branch1][C@H1][Branch2][=Branch2][S][C@@H1][Branch1][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C@@H1][C@@H1][Branch2][Branch2][Ring1][C@H1][Branch2][#Branch1][=Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@H1][C@@H1][Branch2][Branch1][N][C@H1][Branch2][Branch1][#Branch1][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C@@H1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
44558527,C(CNC(=S)[S-])NC(=S)[S-].[NH4+].[NH4+],"The molecule is a dithiocarbamate salt resulting from the formal reaction of ethylenebis(dithiocarbamic acid) with 2 mol eq. of ammonia. A water-soluble crystalline solid, it is a fungicide used to protect fruit, vegetable, and field crops against a wide spectrum of fungal diseases. Mixing amobam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is an ammonium salt and a dithiocarbamate salt. It contains an ethylenebis(dithiocarbamate) and an ammonium.",92.2,,"InChI=1S/C4H8N2S4.2H3N/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);2*1H3",diazanium;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate,[C][Branch1][Branch2][C][N][C][=Branch1][C][=S][S-1][N][C][=Branch1][C][=S][S-1].[NH4+1].[NH4+1]
10880539,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)S(=O)(=O)O,The molecule is a carbohydrate sulfonate that is D-quinovose (6-deoxy-D-glucose) in which one of the methyl hydrogens at position 6 is replaced by a sulfo group. It has a role as a metabolite. It derives from a D-quinovose. It is a conjugate acid of a 6-sulfo-D-quinovose(1-).,153.0,-3.6,"InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6?/m1/s1","[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methanesulfonic acid",[C][Branch2][Ring1][Branch1][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
101659112,COC(=O)CSC1=C(C=C(C(=C1)N2C(=O)N3CCCCN3C2=S)F)Cl,"The molecule is a triazolopyridazine that is tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine which is substituted at positions 1, 3, and 4 by oxo, sulfanyl and 4-chloro-2-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanyl]phenyl groups, respectively. The active metabolite of the proherbicide fluthiacet-methyl. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It is an aryl sulfide, a member of monochlorobenzenes, a member of monofluorobenzenes, a triazolopyridazine, a methyl ester and a thiocarbonyl compound.",111.0,3.3,"InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-25-12-7-11(10(17)6-9(12)16)20-14(22)18-4-2-3-5-19(18)15(20)24/h6-7H,2-5,8H2,1H3","methyl 2-[2-chloro-4-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)phenyl]sulfanylacetate",[C][O][C][=Branch1][C][=O][C][S][C][=C][Branch2][Ring1][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=S][F][Cl]
10884902,CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=CC(=C(C=C5CCN4)O)O)OC)OC,"The molecule is a pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a polyphenol and a pyridoisoquinoline.",74.2,4.1,"InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22-,23-/m0/s1","(1S)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol",[C][C][C@H1][C][N][C][C][C][=C][C][=Branch2][Ring2][#Branch1][=C][Branch2][Ring1][P][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C@@H1][Ring1][=C][C][C@H1][C][=C][C][=Branch1][=C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][O][O][O][C][O][C]
92136127,COC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)O)F)NCC(=O)O,"The molecule is a member of the class of xanthenes that is used as a Zn(2+)-selective fluorescent indicator. It has a role as a histological dye, a chelator and a visual indicator. It is a member of xanthenes, a cyclic ketone, an aromatic ether, a member of phenols, an organofluorine compound, a tricarboxylic acid and a substituted aniline.",201.0,3.8,"InChI=1S/C34H28F2N2O12/c1-47-18-3-5-24(38(15-32(43)44)16-33(45)46)30(9-18)49-7-6-48-29-8-17(2-4-23(29)37-14-31(41)42)34-19-10-21(35)25(39)12-27(19)50-28-13-26(40)22(36)11-20(28)34/h2-5,8-13,37,39H,6-7,14-16H2,1H3,(H,41,42)(H,43,44)(H,45,46)","2-[2-[2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid",[C][O][C][=C][C][=Branch2][Ring1][#Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][O][C][C][O][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#C][F][O][F][N][C][C][=Branch1][C][=O][O]
86289760,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32,"The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 9-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid and an oscr#10.",118.0,4.0,"InChI=1S/C24H33NO7/c1-16-21(32-23(29)18-15-25-19-11-8-7-10-17(18)19)14-20(26)24(31-16)30-13-9-5-3-2-4-6-12-22(27)28/h7-8,10-11,15-16,20-21,24-26H,2-6,9,12-14H2,1H3,(H,27,28)/t16-,20+,21+,24+/m0/s1","9-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxynonanoic acid",[C][C@H1][C@@H1][Branch2][Ring1][O][C][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
90659808,CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O,The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.,149.0,15.0,"InChI=1S/C46H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,40+,41+,43+,44-,45+,46+/m0/s1","N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]docosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
445675,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,The molecule is a UDP-amino sugar having N-acetyl-alpha-D-glucosamine as the amino sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine(2-).,300.0,-6.6,"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1","[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Ring2][O][C@@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][C][O][O][O]
12555,CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3,"The molecule is a member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local anaesthetic and analgesic properties. It has a role as a central nervous system stimulant, a non-steroidal anti-inflammatory drug, a hallucinogen, a local anaesthetic and an analgesic. It is a member of indazoles, an aromatic ether and a tertiary amino compound. It is a conjugate base of a benzydamine(1+).",30.3,3.9,"InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3","3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine",[C][N][Branch1][C][C][C][C][C][O][C][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
65492,C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O,"The molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide, an organoiodine compound and a pentol.",188.0,-2.4,"InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1","1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide",[C][C@@H1][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][I][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][I][O]
12416228,C1=C(NC(=C1)C=O)CO,"The molecule is a pyrrole having formyl and hydroxymethyl substituents at positions 2 and 5 respectively; useful as indicator of advanced stages of the Maillard reaction, which produces advanced glycation end-products (AGEs). It has a role as a hapten. It is a member of pyrroles, an aldehyde and an aromatic primary alcohol.",53.1,-0.3,"InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2",5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde,[C][=C][Branch1][#Branch2][N][C][=Branch1][Ring2][=C][Ring1][Branch1][C][=O][C][O]
45380430,C/C(=N\\OCC1=CC=CC=C1/C(=N\\OC)/C(=O)NC)/C=C/C2=C(C=CC=C2Cl)Cl,"The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[({(E)-[(3E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A broad-spectrum fungicide. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an olefinic compound, a dichlorobenzene, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.",72.3,5.1,"InChI=1S/C21H21Cl2N3O3/c1-14(11-12-17-18(22)9-6-10-19(17)23)25-29-13-15-7-4-5-8-16(15)20(26-28-3)21(27)24-2/h4-12H,13H2,1-3H3,(H,24,27)/b12-11+,25-14+,26-20+","(2E)-2-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide",
60146,CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl,The molecule is a hydrochloride resulting from the reaction of equimolar amounts of ent-tamulosin and hydrogen chloride. It contains an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin hydrochloride.,108.0,,"InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m0./s1",5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrochloride,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@@H1][Branch1][C][C][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N].[Cl]
42647297,CC1=C(C=C(C=C1)C(=O)NC2CC2)NC3=CC(=O)N(C4=C3C=NN4C5=C(C=C(C=C5)F)F)C,"The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydropyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzoic acid with the amino group of cyclopropylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an organofluorine compound, a pyrazolopyridine, an aromatic amine, a secondary amino compound and a member of cyclopropanes.",79.3,3.5,"InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)","N-cyclopropyl-3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-4-methylbenzamide",[C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][C]
91851320,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)O)O)O)CO)O)O,"The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.",278.0,-6.3,"InChI=1S/C20H35NO16/c1-5(24)21-9-13(28)10(25)7(3-23)35-19(9)33-4-8-12(27)14(29)16(31)20(36-8)37-17-15(30)11(26)6(2-22)34-18(17)32/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18?,19-,20-/m1/s1","N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][N][C@@H1][Branch2][Branch1][#Branch1][C@H1][Branch2][Ring2][P][O][C@H1][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][O][O][O][O][C][O][O][O]
160570,CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O,"The molecule is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a 3-p-mentha-1,8-dien-3-yl (limonene) group. It is a phytocannabinoid, a member of resorcinols, a polyketide and a dihydroxybenzoic acid. It derives from an olivetolic acid. It is a conjugate acid of a cannabidiolate.",77.8,6.6,"InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1","2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid",[C][C][C][C][C][C][=C][C][=Branch2][Ring1][S][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C][=C][Branch1][O][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=C][C][C][O]
31284,CCCCCCCCCCCCCC(=O)OC,"The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with methanol. It has a role as a plant metabolite, a flavouring agent and a fragrance. It derives from a tetradecanoic acid.",26.3,6.8,"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3",methyl tetradecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
18706098,CC(CC(=O)C(=O)[O-])(C(=O)[O-])O,The molecule is the dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid; major species at pH 7.3. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a 4-hydroxy-4-methyl-2-oxoglutaric acid.,118.0,0.0,"InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2",2-hydroxy-2-methyl-4-oxopentanedioate,[C][C][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
656501,C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O,The molecule is a CMP-N-acyl-beta-neuraminic acid in which the N-acyl group is glycoloyl. It has a role as a mouse metabolite. It is a conjugate acid of a CMP-N-glycoloyl-beta-neuraminate(2-).,341.0,-7.4,"InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1","(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C@@H1][Branch2][=Branch1][N][C@H1][Branch2][Branch1][P][C@@H1][Branch2][Branch1][Ring1][O][C@@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][O][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O]
229455,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35,The molecule is a 3-phenylpropionate ester. It has a role as an anabolic agent and an androgen. It derives from a nandrolone.,43.4,5.1,"InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1","[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate",[C][C@][C][C][C@H1][C@H1][Branch2][Ring1][Branch2][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@H1][Ring2][Ring1][#Branch2][Ring1][#Branch1]
440187,C1[C@@H]([C@H](C(=O)[C@H]([C@H]1NC2=CC=C(C=C2)[N+](=O)[O-])O)O)CO,"The molecule is a secondary amino compound, a substituted aniline, a C-nitro compound, a cyclic ketone, a triol and a secondary alpha-hydroxy ketone.",136.0,0.6,"InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1","(2R,3R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohexan-1-one",[C][C@@H1][Branch2][Ring2][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][C@H1][Ring1][#Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][O][C][O]
5459902,C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-],The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-L-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-L-tagatose 6-phosphate. It is an enantiomer of a keto-D-tagatose 6-phosphate(2-).,170.0,-4.5,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6+/m0/s1","[(2S,3R,4R)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate",[C][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
71728381,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,The molecule is a phosphatidylethanolamine 38:5 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine. It is a tautomer of a 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine.,139.0,11.8,"InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41H,3-10,12,14-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-/m1/s1","2-azaniumylethyl [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate",
5889665,COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC,"The molecule is a mixture of (E)- and (Z)-dimethomorph in an unspecified ratio. It is used as a systemic fungicide used on vines, potatoes, and greenhouse crops; only the Z isomer has fungicidal activity. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains an (E)-dimethomorph and a (Z)-dimethomorph.",48.0,3.9,"InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+","(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one",[C][O][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][/C][=Branch1][=C][=C][/C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][C]
91845411,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)CO)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O,"The molecule is a glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. It is a carbohydrate acid derivative, a galactosamine oligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-).",737.0,-15.8,"InChI=1S/C59H98N4O43/c1-14-31(77)38(84)39(85)54(92-14)102-47-30(63-18(5)74)53(104-49-34(80)21(8-65)94-55(40(49)86)99-43-24(11-68)93-51(89)28(36(43)82)61-16(3)72)98-26(13-70)45(47)101-56-41(87)48(33(79)22(9-66)95-56)103-52-29(62-17(4)73)37(83)44(25(12-69)97-52)100-57-42(88)50(35(81)23(10-67)96-57)106-59(58(90)91)6-19(75)27(60-15(2)71)46(105-59)32(78)20(76)7-64/h14,19-57,64-70,75-89H,6-13H2,1-5H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51?,52-,53-,54-,55-,56-,57-,59-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C@H1][C@H1][Branch2][=C][O][C@H1][Branch2][=C][=Branch1][C@@H1][Branch2][=N][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][N][#C][C@@H1][Branch2][=Branch2][N][O][C@@H1][Branch2][=Branch2][Branch1][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Branch2][O][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][=Branch1][S][C@H1][Branch2][=Branch1][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][C@H1][C@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring1][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
5282362,C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O,The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4'. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is a member of chalcones and a member of phenols.,37.3,2.7,"InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+",(E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]
53785916,CC(C)CCCCCCCCCCCCCCCC=C,The molecule is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-18.,0.0,10.2,"InChI=1S/C20H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h4,20H,1,5-19H2,2-3H3",18-methylnonadec-1-ene,[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C]
5283143,CCCCCCCC/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O,"The molecule is a 5-HETrE consisting of (6E,8Z,11Z)-icosatrienoic acid in which the 5-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite.",57.5,5.9,"InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+/t19-/m1/s1","(5S,6E,8Z,11Z)-5-hydroxyicosa-6,8,11-trienoic acid",
5283574,CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O,The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as eicosanoyl It has a role as a mouse metabolite. It derives from an icosanoic acid.,69.6,15.5,"InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1","N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
126456448,CSCCC/C=[N+](\\O)/[O-],The molecule is an aci-nitro compound resulting from the formal oxidation of the oxime nitrogen of an omega-(methylsulfany)-(E)-alkanal oxime. It is an aci-nitro compound and a methyl sulfide. It derives from an omega-(methylsulfanyl)-(E)-alkanal oxime.,74.3,0.4,"InChI=1S/C5H11NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3,(H,7,8)",N-hydroxy-4-methylsulfanylbutan-1-imine oxide,
644078,CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dipalmitoylglycerol.",72.8,14.0,"InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1",[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
10255,CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O,"The molecule is a dicarboxylic acid, a pyrrolidinecarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an antinematodal drug and an excitatory amino acid agonist.",86.6,-1.8,"InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1","(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid",[C][C][=Branch1][C][=C][C@H1][C][N][C@@H1][Branch1][#Branch2][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
70679051,CCCCCCCCCCCC(=O)[C@H](CO)N,The molecule is a sphingoid obtained by formal oxidation of the 3-hydroxy group of tetradecasphinganine. It is a conjugate base of a 3-dehydrotetradecasphinganine(1+).,63.3,3.5,"InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13,16H,2-12,15H2,1H3/t13-/m0/s1",(2S)-2-amino-1-hydroxytetradecan-3-one,[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N]
86416,CC1=C(C(=CC=C1)C(=O)O)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C,"The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by a (2-carboxy-6-methylphenyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding methyl ester proherbicide) to control annual and perennial broad-leaved weeds in sugar beet and other crops. It has a role as an agrochemical, a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound.",172.0,2.8,"InChI=1S/C16H17F3N6O6S/c1-8-5-4-6-9(11(26)27)10(8)32(29,30)24-14(28)21-12-20-13(25(2)3)23-15(22-12)31-7-16(17,18)19/h4-6H,7H2,1-3H3,(H,26,27)(H2,20,21,22,23,24,28)","2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoic acid",[C][C][=C][Branch1][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][=Branch2][Ring1][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C]
54675783,CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C,"The molecule is a tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5. It has a role as an antibacterial drug and an Escherichia coli metabolite. It is a member of tetracyclines, a tetracenomycin and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline zwitterion.",165.0,-0.6,"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1","(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide",[C][N][Branch1][C][C][C@H1][C@@H1][C][C@@H1][C][C][=C][Branch2][Ring2][#C][C][=C][C][=Branch2][Ring2][Branch2][=C][Ring1][=Branch1][C][=Branch2][Ring1][S][=C][Ring1][#Branch2][C][=Branch1][C][=O][C@@][Ring1][#C][Branch2][Ring1][C][C][=Branch1][=C][=C][Branch1][=Branch1][C][Ring2][Ring1][Ring1][=O][C][=Branch1][C][=O][N][O][O][O][O][N][Branch1][C][C][C]
129011078,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is an organophosphate oxoanion obtained by deprotonation of both free diphosphate OH groups of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.",444.0,10.9,"InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-100-110(96,97)109-111(98,99)108-78-66(82-61(13)87)75(68(89)63(47-84)101-78)105-80-73(94)77(70(91)64(48-85)103-80)107-81-74(95)76(69(90)65(49-86)104-81)106-79-72(93)71(92)67(88)62(46-83)102-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-86,88-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,87)(H,96,97)(H,98,99)/p-2/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78-,79-,80-,81-/m1/s1","[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate",
5719,CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C,"The molecule is a pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position. It has a role as an anticonvulsant, a central nervous system depressant, a sedative and an anxiolytic drug. It is a pyrazolopyrimidine and a nitrile.",74.3,1.0,"InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3","N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide",[C][C][N][Branch2][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Branch1][Branch2][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][#N][C][=Branch1][C][=O][C]
42640845,CCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)C)CC(C)C)C(C)C,"The molecule is a 19-membered cyclodepsipeptide that is isolated from the fermentation broth of marine actinomycete Salinispora arenicola; it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyloctanoic acid.",172.0,4.9,"InChI=1S/C34H53N5O7/c1-8-9-13-22(6)27-18-28(40)35-19-29(41)39-30(21(4)5)33(44)37-25(16-20(2)3)32(43)36-23(7)31(42)38-26(34(45)46-27)17-24-14-11-10-12-15-24/h10-12,14-15,20-23,25-27,30H,8-9,13,16-19H2,1-7H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H,39,41)/t22-,23-,25-,26-,27-,30-/m0/s1","(3S,6S,9S,12S,19S)-3-benzyl-19-[(2S)-hexan-2-yl]-6-methyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone",[C][C][C][C][C@H1][Branch1][C][C][C@@H1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C]
3946848,C(C(=O)[O-])[NH+]=C(N)N,The molecule is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoacetic acid.,106.0,-0.9,"InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",2-(diaminomethylideneazaniumyl)acetate,[C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][=C][Branch1][C][N][N]
65509,CC(=O)NC1=CC(=C(C=C1)C(=O)O)O,The molecule is a amidobenzoic acid that consists of salicylic acid bearing an acetamido substituent at position 4. It is an amidobenzoic acid and a monohydroxybenzoic acid. It derives from a salicylic acid.,86.6,1.6,"InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)",4-acetamido-2-hydroxybenzoic acid,[C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O]
637497,C[C@H](CCO)O,"The molecule is a butane-1,3-diol of R-configuration. It is an enantiomer of a (S)-butane-1,3-diol. It derives from a hydride of a butane.",40.5,-0.4,"InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1","(3R)-butane-1,3-diol",[C][C@H1][Branch1][Ring2][C][C][O][O]
25158705,C[C@@H](CC(=O)NC(=O)C1=CNC(=CC1=O)CC2=CC=CC=C2)C(=O)O,"The molecule is a member of the class of 4-pyridones that is aspernigrin A (2-benzyl-4-pyridone-5-carboxamide) in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger and several other Aspergillus species. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyridones. It derives from an aspernigrin A.",113.0,1.9,"InChI=1S/C18H18N2O5/c1-11(18(24)25)7-16(22)20-17(23)14-10-19-13(9-15(14)21)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-/m0/s1",(2S)-4-[(6-benzyl-4-oxo-1H-pyridine-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid,[C][C@@H1][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
129626654,C(CCCC1C(O1)C/C=C\\CCCCCO)CCCC(=O)O,"The molecule is an octadecanoid that is 9,10-epoxy-(12Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an octadecanoid, an omega-hydroxy fatty acid and an epoxy fatty acid. It derives from a linoleic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoate.",70.1,4.0,"InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h4,8,16-17,19H,1-3,5-7,9-15H2,(H,20,21)/b8-4-",8-[3-[(Z)-8-hydroxyoct-2-enyl]oxiran-2-yl]octanoic acid,
14396856,C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@@]5(C)CO)C)C)[C@@H]2[C@H]1C)C)C(=O)O,"The molecule is a pentacyclic triterpenoid that is urs-12-ene substituted by an oxo group at position 3, a carboxy group at position 28 and a hydroxy group at position 23. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a monocarboxylic acid. It derives from a hydride of an ursane.",74.6,6.4,"InChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-22,24,31H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,24+,26+,27+,28-,29-,30+/m1/s1","(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",[C][C@@H1][C][C][C@@][Branch2][Branch1][=Branch1][C][C][C@@][Branch2][Ring2][#C][C][=Branch2][Ring2][C][=C][C][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][Branch2][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#C][C][C][C][=Branch1][C][=O][C@@][Ring1][#Branch1][Branch1][C][C][C][O][C][C][C@@H1][Ring2][Ring1][Branch2][C@H1][Ring2][Ring1][N][C][C][C][=Branch1][C][=O][O]
1483,C1=C(C=C(C(=C1Br)O)Br)Br,"The molecule is a bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants. It has a role as an environmental contaminant, a fungicide and a marine metabolite.",20.2,4.4,"InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H","2,4,6-tribromophenol",[C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][O][Br][Br]
135398598,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O,The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from global deprotonation of the triphosphate OH groups of 2'-deoxyguanosine 5'-triphosphate. It is a conjugate base of a dGTP(3-).,286.0,-5.5,"InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1","[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate",[C][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring1][=Branch1][O][C@H1][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
132472333,C(CC(=O)[O-])/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](C/C=C\\CCO)O)O,"The molecule is a docosanoid anion that is the conjugate base of 22-hydroxyprotectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 22-hydroxyprotectin D1.",101.0,3.4,"InChI=1S/C22H32O5/c23-19-13-7-11-17-21(25)16-10-6-5-9-15-20(24)14-8-3-1-2-4-12-18-22(26)27/h2-11,15-16,20-21,23-25H,1,12-14,17-19H2,(H,26,27)/p-1/b4-2-,6-5+,8-3-,11-7-,15-9+,16-10-/t20-,21-/m1/s1","(4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17,22-trihydroxydocosa-4,7,11,13,15,19-hexaenoate",
4044,CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C,"The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an antirheumatic drug, a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an environmental contaminant and a xenobiotic. It is an aminobenzoic acid and a secondary amino compound.",49.3,5.1,"InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)","2-(2,3-dimethylanilino)benzoic acid",[C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C]
139036279,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)N,"The molecule is a tripeptide formed from L-serine, L-tryptophan and L-lysine residues joined in sequence by peptide linkages. It derives from a L-serine, a L-tryptophan and a L-lysine.",184.0,-3.6,"InChI=1S/C20H29N5O5/c21-8-4-3-7-16(20(29)30)24-19(28)17(25-18(27)14(22)11-26)9-12-10-23-15-6-2-1-5-13(12)15/h1-2,5-6,10,14,16-17,23,26H,3-4,7-9,11,21-22H2,(H,24,28)(H,25,27)(H,29,30)/t14-,16-,17-/m0/s1",(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N]
24821,[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Co+2],"The molecule is a hydrate that is the hexahydrate form of cobalt dinitrate. It is a hydrate, a cobalt salt and an inorganic nitrate salt. It contains a cobalt dinitrate.",132.0,,InChI=1S/Co.2NO3.6H2O/c;2*2-1(3)4;;;;;;/h;;;6*1H2/q+2;2*-1;;;;;;,cobalt(2+);dinitrate;hexahydrate,[N+1][=Branch1][C][=O][Branch1][C][O-1][O-1].[N+1][=Branch1][C][=O][Branch1][C][O-1][O-1].[O].[O].[O].[O].[O].[O].[Co+2]
2733768,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,The molecule is a bile acid taurine conjugate of deoxycholic acid. It has a role as a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a taurodeoxycholate.,132.0,3.6,"InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1","2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid",[C][C@H1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C]
122391230,C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1,"The molecule is a steroid alkaloid that consists of tomatine which has undergone formal dehydrogenation across positions 5 and 6. Found in tomatoes. It has a role as a plant metabolite, an antifungal agent and a phytotoxin. It is a glycoside, a steroid alkaloid, a tetrasaccharide derivative and an alkaloid antibiotic. It derives from a tomatine.",338.0,-1.5,"InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1","(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][C@H1][C][C][C@][Branch2][#Branch2][C][C@H1][Branch2][=Branch2][=N][C@H1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C][C@@H1][C@@][Ring1][=Branch1][Branch2][Branch2][=N][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][C@@][Ring1][=Branch1][Branch2][#Branch1][=N][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][=Branch1][=C][C@H1][Branch2][=Branch1][=Branch2][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring2][C][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C][C][C][N][C][Ring2][=Branch1][#Branch1]
7099940,C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,The molecule is a 2-(D-glucosyloxy)benzoic acid with beta configuration at the anomeric centre. It has a role as an anti-inflammatory agent and a plant metabolite. It derives from a beta-D-glucose. It is a conjugate acid of a 2-(beta-D-glucopyranosyloxy)benzoate.,137.0,-1.5,"InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1","2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid",[C][=C][C][=C][Branch1][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
122391229,C=CCCCC1CC1=C,The molecule is a member of the class of cyclopropanes that is 1-methylidenecyclopropane carrying an additional pent-4-en-1-yl substituent at position 2. It is a member of cyclopropanes and an olefinic compound.,0.0,3.0,"InChI=1S/C9H14/c1-3-4-5-6-9-7-8(9)2/h3,9H,1-2,4-7H2",1-methylidene-2-pent-4-enylcyclopropane,[C][=C][C][C][C][C][C][C][Ring1][Ring1][=C]
25228911,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)NC2=CC=CC3=CC=CC=C32)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,The molecule is a glycophytoceramide having a 6-deoxy-6-(N'-naphthoureido)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.,190.0,18.7,"InChI=1S/C61H107N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-46-55(66)63-52(56(67)53(65)45-36-34-32-30-28-16-14-12-10-8-6-4-2)48-72-60-59(70)58(69)57(68)54(73-60)47-62-61(71)64-51-44-40-42-49-41-38-39-43-50(49)51/h38-44,52-54,56-60,65,67-70H,3-37,45-48H2,1-2H3,(H,63,66)(H2,62,64,71)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1","N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(naphthalen-1-ylcarbamoylamino)methyl]oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=C][C][O][C@@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][O][O][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
6540644,CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)N)O,The molecule is a sulfoglycosphingolipid that is sphingosine substituted on O-1 by a 3-O-sulfo-beta-D-galactosyl group; sulfatide in which one acyl chain has been removed by ozonolysis.,197.0,1.0,"InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1","[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate",[C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@H1][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][P][C][O][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][N][O]
6323266,C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl,"The molecule is a member of the class of pyrimidones that is uracil substituted by chloro and (2-iminopyrrolidin-1-yl)methyl groups at positions 5 and 6 respectively. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a pyrimidone, an organochlorine compound, a carboxamidine and a member of pyrrolidines. It derives from a uracil. It is a conjugate base of a tipiracil(1+).",85.3,-0.7,"InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)","5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione",[C][C][C][=Branch1][C][=N][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][Cl]
86290193,C1=C[N+](=C(N=C1N)NCCCC[C@@H](C(=O)[O-])[NH3+])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O,The molecule is an organophosphate oxoanion that is CMP(2-) in which the 2-keto group on the cytosine ring is substituted by an epsilon-L-lysyl residue. Major structure at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of a lysidine monophosphate.,245.0,-5.0,"InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H5,17,18,19,23,24,25,26,27)/p-1/t8-,9+,11+,12+,13+/m0/s1","(2S)-6-[[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]-2-azaniumylhexanoate",[C][=C][N+1][=Branch2][Ring1][#Branch1][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][N][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O]
10519101,CN1C(C(C(C(C1=O)O)C2=CC=CC=C2)C3=CC=CC=C3)OC,"The molecule is a member of the class of piperidones that is 1-methylpiperidin-2-one in which a hydrogen at positions 3,4,5 and 6 has been replaced by hydroxy, phenyl, phenyl and methoxy groups, respectively. It has a role as a plant metabolite. It is a delta-lactam, a secondary alcohol and a member of piperidones.",49.8,2.4,"InChI=1S/C19H21NO3/c1-20-18(22)17(21)15(13-9-5-3-6-10-13)16(19(20)23-2)14-11-7-4-8-12-14/h3-12,15-17,19,21H,1-2H3","3-hydroxy-6-methoxy-1-methyl-4,5-diphenylpiperidin-2-one",[C][N][C][Branch2][Ring1][S][C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][Branch1][Branch1][C][Ring1][=Branch1][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
14136881,C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O,The molecule is a pentacyclic triterpenoid that is ursolic acid substituted by an additional hydroxy group at position 23. It has been isolated from Lagerstroemia speciosa and Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from an ursolic acid. It derives from a hydride of an ursane.,77.8,6.7,"InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1","(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid",[C][C@@H1][C][C][C@@][Branch2][Branch1][=Branch1][C][C][C@@][Branch2][Ring2][#C][C][=Branch2][Ring2][C][=C][C][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][Branch2][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#C][C][C][C@@H1][Branch1][=Branch2][C@@][Ring1][=Branch1][Branch1][C][C][C][O][O][C][C][C@@H1][Ring2][Ring1][Branch2][C@H1][Ring2][Ring1][N][C][C][C][=Branch1][C][=O][O]
50994221,C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C,"The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, an ether and a secondary alcohol.",29.5,7.9,"InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,12,17,21-23,25-26,32H,11,13-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,25-,26-,29+,30-,31+/m0/s1","(3S,5R,9R,10R,13S,14S,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",[C][C@@H1][Branch1][=N][C][/C][=C][/C][Branch1][C][C][Branch1][C][C][O][C][C@@H1][C][C][C@][Branch2][Ring2][Ring2][C@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C@H1][C][Ring1][=Branch1][=C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][C][C]
86289202,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O)O,The molecule is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trioleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trioleoyl 2-monolysocardiolipin.,237.0,18.5,"InChI=1S/C63H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,58-60,64-65H,4-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1","[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate",
24779053,CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,"The molecule is a phosphatidylcholine 42:6 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an icosanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.",111.0,14.7,"InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-36,38,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,39-37-/t48-/m1/s1","[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
71296218,CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O,The molecule is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as eicosanoyl. It is a conjugate base of a N-icosanoylsphingosine 1-phosphate.,122.0,13.8,"InChI=1S/C38H76NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)39-36(35-45-46(42,43)44)37(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40H,3-30,32,34-35H2,1-2H3,(H,39,41)(H2,42,43,44)/p-2/b33-31+/t36-,37+/m0/s1","[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]
18942842,C(C(=O)C(=O)[O-])(C(=O)[O-])O,"The molecule is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3. It is a dicarboxylic acid dianion, an oxo carboxylic acid anion and a C4-dicarboxylate. It is a conjugate base of a 2-hydroxy-3-oxosuccinic acid.",118.0,0.1,"InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2",2-hydroxy-3-oxobutanedioate,[C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
50909832,C(CC[NH2+]CC(=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)C[C@@H](C(=O)[O-])[NH3+],The molecule is an L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3. It is an organophosphate oxoanion and a L-alpha-amino acid anion. It is a conjugate base of a fructoselysine 6-phosphate.,235.0,-8.4,"InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1","(2S)-2-azaniumyl-6-[[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonatooxyhexyl]azaniumyl]hexanoate",[C][Branch2][Ring1][S][C][C][NH2+1][C][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
151021,C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O,The molecule is an N-acyl-L-tyrosine that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-tyrosine and a member of benzamides.,86.6,1.0,"InChI=1S/C16H15NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-9,14,18H,10H2,(H,17,19)(H,20,21)/t14-/m0/s1",(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O]
1864,CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O,The molecule is a member of the class of tryptamines that is melatonin with a hydroxy group substituent at position 6. It has a role as a metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a melatonin.,74.4,1.2,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)",N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide,[C][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=Branch1][N][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][O]
97165,C([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O,The molecule is a galactonolactone derived from D-galactonic acid. It has a role as a human metabolite. It derives from a D-galactonic acid.,107.0,-2.0,"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1","(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one",[C][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@H1][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][O][O][O][O]
2140,CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I,"The molecule is a member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound, a member of benzoic acids and a member of acetamides. It is a conjugate acid of an amidotrizoic acid anion.",95.5,1.8,"InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)","3,5-diacetamido-2,4,6-triiodobenzoic acid",[C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][P][=C][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][O][I][N][C][=Branch1][C][=O][C][I]
10988200,C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C,"The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxypentalenate.",37.3,4.0,"InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m1/s1","(1R,2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid",[C][C@@H1][C][C][C@@H1][C@][Ring1][Branch1][C][C][Branch1][=C][C][C@H1][Ring1][Branch1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][Branch1][C][C][C]
134692044,C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O,The molecule is a hexasaccharide derivative consisting of 1D-myo-inositol carrying at O-2 an alpha-D-mannosyl residue and at O-6 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl pentasaccharide chain. It derives from a myo-inositol.,596.0,-14.4,"InChI=1S/C42H72O36/c43-1-7-13(47)19(53)29(63)38(69-7)75-33-26(60)23(57)27(61)34(32(33)66)76-40-31(65)22(56)18(52)12(74-40)5-67-37-28(62)21(55)17(51)11(73-37)6-68-41-35(24(58)15(49)9(3-45)71-41)78-42-36(25(59)16(50)10(4-46)72-42)77-39-30(64)20(54)14(48)8(2-44)70-39/h7-66H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40-,41+,42-/m1/s1","(1S,2S,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol",[C][Branch2][O][#C][C@@H1][C@H1][Branch2][O][=Branch2][C@@H1][Branch2][O][Ring2][C@@H1][Branch2][#Branch2][#C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch2][#Branch2][C][C@@H1][Branch2][=Branch2][=N][C@H1][Branch2][=Branch2][Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][Branch2][#Branch2][C@H1][Branch2][Branch2][Branch1][C@@H1][Branch2][#Branch1][S][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][#Branch1][C][C@H1][Branch2][=Branch1][=N][C@@H1][Branch2][=Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O][O][O][O][O][O][O][O][O]
54728953,CC1=C(OC(=O)C(=C1O)OC)C/C=C(\\C)/CCCCCCC2=CC=CC=C2,"The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of 2-pyranones, an ether and a polyketide.",55.8,6.2,"InChI=1S/C23H30O4/c1-17(11-7-4-5-8-12-19-13-9-6-10-14-19)15-16-20-18(2)21(24)22(26-3)23(25)27-20/h6,9-10,13-15,24H,4-5,7-8,11-12,16H2,1-3H3/b17-15+",4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-9-phenylnon-2-enyl]pyran-2-one,
70697843,CO[C@@H]1CC(=O)C=CC[C@]1(/C=C\\C2=CC=CC=C2)O,"The molecule is a cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines. It has a role as a metabolite. It is an enone, an ether, a tertiary alcohol, a member of styrenes and a cyclic ketone.",46.5,1.8,"InChI=1S/C16H18O3/c1-19-15-12-14(17)8-5-10-16(15,18)11-9-13-6-3-2-4-7-13/h2-9,11,15,18H,10,12H2,1H3/b11-9-/t15-,16-/m1/s1","(5R,6R)-5-hydroxy-6-methoxy-5-[(Z)-2-phenylethenyl]cyclohept-2-en-1-one",
439840,C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O,The molecule is an alditol 5-phosphate and an arabinitol phosphate. It derives from a L-arabinitol and a D-arabinitol. It is a conjugate acid of a D-arabinitol 1-phosphate(2-).,148.0,-4.1,"InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-/m1/s1","[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate",[C][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O]
441100,C[C@@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O,"The molecule is a dTDP-sugar having 4-dehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-).",228.0,-3.4,"InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13-/m1/s1","[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate",[C][C@@H1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][=Branch1][C][C@H1][Branch1][Ring2][O][Ring1][#Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][O]
11954060,CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O)O,"The molecule is an oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid. It has a role as a metabolite. It is a polyunsaturated fatty acid, an oxylipin and a long-chain fatty acid.",70.1,4.1,"InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1","4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid",
138787,CCC(C)(C#CC#CC(C)(CC)O)O,"The molecule is an acetylenic compound that is deca-4,6-diyne substituted by methyl groups at positions 3 and 8 and hydroxy groups at positions 3 and 8 respectively. It has a role as a metabolite. It is an acetylenic compound and a diol.",40.5,1.5,"InChI=1S/C12H18O2/c1-5-11(3,13)9-7-8-10-12(4,14)6-2/h13-14H,5-6H2,1-4H3","3,8-dimethyldeca-4,6-diyne-3,8-diol",[C][C][C][Branch1][C][C][Branch1][=C][C][#C][C][#C][C][Branch1][C][C][Branch1][Ring1][C][C][O][O]
25201352,C(C(=O)[C@H](C(=O)[O-])O)O,"The molecule is the conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoate.",97.7,-0.9,"InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1","(2R)-2,4-dihydroxy-3-oxobutanoate",[C][Branch1][=C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O]
24778900,CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,"The molecule is a phosphatidylcholine 40:6 in which the acyl groups at C-1 and C-2 are (11Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a cis-vaccenic acid and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.",111.0,13.2,"InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,24-25,29,31,46H,6-7,9,11-13,15,18,21,23,26-28,30,32-45H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-24-,31-29-/t46-/m1/s1","[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
24892784,C/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H](C(C)(C)O)OP(=O)(O)O,"The molecule is a sesquiterpenoid, a methyl ester, a tertiary alcohol, an enoate ester and a phosphate monoester.",113.0,1.9,"InChI=1S/C16H29O7P/c1-12(7-6-8-13(2)11-15(17)22-5)9-10-14(16(3,4)18)23-24(19,20)21/h7,11,14,18H,6,8-10H2,1-5H3,(H2,19,20,21)/b12-7+,13-11+/t14-/m0/s1","methyl (2E,6E,10S)-11-hydroxy-3,7,11-trimethyl-10-phosphonooxydodeca-2,6-dienoate",
72551583,C(CCC=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O,"The molecule is a polyunsaturated fatty acid that is arachidonic acid substituted at position 20 by an oxo group. It is a long-chain fatty acid, a polyunsaturated fatty acid and an omega-oxo fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 20-oxoarachidonate.",54.4,4.5,"InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,19H,2,5,8,11,13-18H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-","(5Z,8Z,11Z,14Z)-20-oxoicosa-5,8,11,14-tetraenoic acid",
5288473,C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)OS(=O)(=O)O)O,The molecule is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 4. It derives from a D-galactopyranose.,162.0,-3.5,"InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6?/m1/s1","[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate",[C][Branch2][Ring1][=N][C@@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O]
86289391,C/C/1=C/2\\[C@@]([C@@H](/C(=C/C3=[NH+]/C(=C(\\C4=[NH+][C@H]([C@@H]([C@@]4(C)CCC(=O)[O-])CC(=O)[O-])[C@]5([C@@]([C@@H](C1=[NH+]5)CCC(=O)[O-])(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])(C)CC(=O)N,"The molecule is a precorrin carboxylic acid anion that is the dianionic form of hydrogenobyrinic acid a,c-diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid a,c-diamide. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-).",341.0,2.5,"InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-2/b27-18-,36-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1","3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate",
439343,C(C1([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O,The molecule is the furanose form of D-fructuronic acid. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranuronate.,127.0,-2.0,"InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6?/m1/s1","(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid",[C][Branch2][Ring1][=Branch2][C][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][=Branch1][C][=O][O][O][O][O][O]
75,C(CN)C=O,The molecule is a propanal having an amino substituent at the 3-position It is an omega-aminoaldehyde and a member of propanals. It is a conjugate base of a 3-ammoniopropanal.,43.1,-1.3,"InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2",3-aminopropanal,[C][Branch1][Ring1][C][N][C][=O]
86289571,CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)C,The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion.,117.0,3.3,"InChI=1S/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28-20-23(31-22(2)25)21-30-32(26,27)29-19-17-24/h23H,3-21,24H2,1-2H3,(H,26,27)/t23-/m1/s1",[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C]
65832,CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC,"The molecule is a nitrile that acts as an L-type calcium channel blocker. It has a role as a calcium channel blocker, an anti-arrhythmia drug and a vasodilator agent. It is an aromatic ether, a nitrile and a tertiary amino compound.",54.7,3.8,"InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3","2-(3,4-dimethoxyphenyl)-5-[2-(3-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile",[C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Ring1][C][#N][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C]
42604344,COC1=C(C=CC(=C1)O)[C@@H]2COC3=C([C@H]2O)C=CC(=C3)O,"The molecule is a member of the class of isoflavans that is isoflavan with hydroxy substituents at positions 4, 7 and 4' and a methoxy group at position 2 (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene and a member of hydroxyisoflavans.",79.2,1.8,"InChI=1S/C16H16O5/c1-20-14-6-9(17)2-4-11(14)13-8-21-15-7-10(18)3-5-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16+/m0/s1","(3R,4S)-3-(4-hydroxy-2-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol",[C][O][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@H1][C][O][C][=C][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O]
115255,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O,"The molecule is the 3-beta-D-glucuronide of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an estrone. It is a conjugate acid of an estrone 3-O-(beta-D-glucuronide)(1-).",134.0,1.6,"InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1","(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O]
5280647,C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O,"The molecule is a hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a hexahydroxyflavone. It is a conjugate acid of a gossypetin-3-olate and a gossypetin(1-).",148.0,1.8,"InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H","2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one",[C][=C][C][=Branch2][Ring2][Branch2][=C][Branch2][Ring2][Ring1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][O][O][O][O][O][O]
440933,CC(=O)C[C@H]1CCCN1C,"The molecule is a 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca. It has a role as a plant metabolite. It is a 1-(1-methylpyrrolidin-2-yl)acetone and a pyrrolidine alkaloid. It is an enantiomer of a (-)-hygrine.",20.3,0.5,"InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1",1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one,[C][C][=Branch1][C][=O][C][C@H1][C][C][C][N][Ring1][Branch1][C]
24892748,CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C,The molecule is a glucosaminylphosphodolichol. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetyl-D-glucosaminyldiphosphodolichol(2-).,201.0,5.0,"InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1","[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate",
11902903,C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)N,"The molecule is a tripeptide composed of L-alanine, L-proline and glycine joined in sequence by peptide linkages. It is a tautomer of a L-alanyl-L-prolylglycine zwitterion.",113.0,-3.4,"InChI=1S/C10H17N3O4/c1-6(11)10(17)13-4-2-3-7(13)9(16)12-5-8(14)15/h6-7H,2-5,11H2,1H3,(H,12,16)(H,14,15)/t6-,7-/m0/s1",2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid,[C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][N]
86289347,CCCCCCCCC[C@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)[C@@H](C(=O)O)O)[C@@H](CCl)O)O,The molecule is a member of the class of syringomycins that has 3-hydroxydodecanoyl as the fatty acyl tail group. It is isolated from Pseudomonas syringae pv. syringae and exhibits phytotoxic and antifungal properties. It has a role as a phytotoxin and an antifungal agent. It is a syringomycin and a lipopeptide antibiotic.,523.0,-2.9,"InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/b31-4-/t30-,32+,33-,34+,35+,36-,37+,38-,40+,41+,42+/m1/s1","(2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydodecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid",[C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch2][#C][C][C][=Branch1][C][=O][N][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch1][Ring1][=C][/C][/N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][N][C][Ring2][Ring2][=Branch1][=O][C][O][C][C][N][C][C][N][C][C][C][N][=C][Branch1][C][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Branch1][Ring1][C][Cl][O][O]
25201298,C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C4C(=C(C=C3O)[O-])C(=CC(=O)C4=O)O)O)O,"The molecule is dianion of 3,8'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate base of a 3,8'-biflaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,7,2'-triolate.",195.0,2.4,"InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-25,29H/p-2","2-(2,5-dihydroxy-4-oxido-7,8-dioxonaphthalen-1-yl)-6,8-dihydroxy-3,4-dioxonaphthalen-1-olate",[C][=C][Branch2][Branch1][Branch1][C][=C][Branch2][Ring2][#C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][Ring1][Branch2][O-1][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O-1][C][=Branch1][#Branch2][=C][C][=Branch1][C][=O][C][Ring1][N][=O][O][O][O]
6921820,COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CC[NH2+]2)OC)OC)OC,"The molecule is an organic cation that is the conjugate acid of (R)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrahydropapaverine.",53.5,3.2,"InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/p+1/t16-/m1/s1","(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium",[C][O][C][=C][Branch2][Ring1][S][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][C][=C][C][=Branch1][#C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][C][NH2+1][Ring1][#Branch2][O][C][O][C][O][C]
51042408,C[C@@]1([C@H](CC(=O)O1)O)C[C@](C)(CCCCCCCCCCCCC2=CC=CC=C2)O,"The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a diol and a butan-4-olide.",66.8,6.9,"InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1","(4S,5S)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-14-phenyltetradecyl]-5-methyloxolan-2-one",[C][C@@][Branch1][=N][C@H1][Branch1][=Branch2][C][C][=Branch1][C][=O][O][Ring1][=Branch1][O][C][C@][Branch1][C][C][Branch2][Ring1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
56927828,C[C@]12CC[C@H](C1(C)C)C[C@H]2OP(=O)(O)OP(=O)(O)O,The molecule is a monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (-)-borneol. It is a conjugate acid of a (-)-bornyl diphosphate(3-). It is an enantiomer of a (+)-bornyl diphosphate.,113.0,0.3,"InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7-,8+,10+/m0/s1","phosphono [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen phosphate",[C][C@][C][C][C@H1][Branch1][Branch2][C][Ring1][Branch1][Branch1][C][C][C][C][C@H1][Ring1][=Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
25201568,C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)([O-])[O-])[NH+](C)C,The molecule is the conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate group and a protonated tertiary amino group. It derives from an oleandomycin. It is a conjugate base of an oleandomycin 2'-O-phosphate.,219.0,-1.0,"InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1","[(2S,3R,4S,6R)-4-(dimethylazaniumyl)-2-[[(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-6-yl]oxy]-6-methyloxan-3-yl] phosphate",[C][C@@H1][C][C@@H1][Branch2][#Branch1][S][C@H1][Branch2][#Branch1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch2][=Branch1][=Branch1][C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][Branch1][C@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][O][C@H1][Branch2][Ring2][=Branch1][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][N][C@H1][Branch1][=Branch1][C@@H1][Ring2][Ring1][C][C][O][C@H1][C][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][C][C][C][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][NH1+1][Branch1][C][C][C]
44224022,[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,The molecule is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 4 and 5. It has a role as a Saccharomyces cerevisiae metabolite.,494.0,-12.5,"InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m0/s1","[(1R,2R,3S,4R,5S,6S)-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate",[C@H1][Branch2][=Branch1][S][C@@H1][Branch2][=Branch1][Ring1][C@@H1][Branch2][Branch1][=Branch1][C@H1][Branch2][Ring1][P][C@@H1][Branch1][=N][C@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
135543537,CC1=C(C(=O)N(N1)C2=C(C=C(C=C2)Br)Br)C(=NCC3=CC=CC=C3)C,"The molecule is a ring assembly that is the 2-(2,4-dibromophenyl) derivative of 4-[1-(benzylamino)ethylidene]-5-methyl-2,4-dihydropyrazol-3-one. It is an enamine, an organobromine compound and a pyrazolone.",44.7,4.9,"InChI=1S/C19H17Br2N3O/c1-12(22-11-14-6-4-3-5-7-14)18-13(2)23-24(19(18)25)17-9-8-15(20)10-16(17)21/h3-10,23H,11H2,1-2H3","4-(N-benzyl-C-methylcarbonimidoyl)-2-(2,4-dibromophenyl)-5-methyl-1H-pyrazol-3-one",[C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Ring2][N][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br][Br][C][=Branch1][O][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
90659804,CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O,The molecule is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:1(15Z)). It has a role as a mouse metabolite.,307.0,10.4,"InChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1-2H3,(H,61,66)/b18-17-,37-35+/t43-,44+,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56+,57-,58+,59+,60-/m0/s1","(Z)-N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide",
5282241,C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\\CC(=O)O)/C3=CSC(=N3)N)C(=O)O.O.O,The molecule is the dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It contains a ceftibuten.,219.0,,"InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1","(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate",
11741854,C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@]4([C@H]2CCC5=C4C(=O)OC5)C)O)(CC[C@@H](C3(C)C)O)C,"The molecule is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a scalarane sesterterpenoid, a terpene lactone, an organic heteropentacyclic compound, a gamma-lactone and a secondary alcohol.",66.8,4.5,"InChI=1S/C25H38O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h15-19,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19+,23-,24-,25+/m0/s1","(5aS,5bR,7aR,9S,11aR,11bR,13R,13aS)-9,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one",[C][C@@][C][C][C@@H1][C@@][Branch2][Ring1][S][C@H1][Ring1][=Branch1][C][C@H1][Branch2][Ring1][#Branch1][C@][Branch2][Ring1][C][C@H1][Ring1][#Branch2][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][O][Branch1][#C][C][C][C@@H1][Branch1][=Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][O][C]
10931,CC(=CC(=O)O)C,"The molecule is a methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has a role as a plant metabolite. It is a monounsaturated fatty acid, a short-chain fatty acid, a methyl-branched fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-butenoic acid.",37.3,1.2,"InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)",3-methylbut-2-enoic acid,[C][C][=Branch1][#Branch1][=C][C][=Branch1][C][=O][O][C]
448751,C1=CC=C(C=C1)CC[NH3+],The molecule is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine.,27.6,1.4,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1",2-phenylethylazanium,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][NH3+1]
5464097,C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O,"The molecule is a heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a secondary amino compound, a tertiary carboxamide and a dicarboxylic acid.",107.0,1.2,"InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1","(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid",[C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
122368872,CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O,"The molecule is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a secondary alcohol, a dicarboxylic acid and a dipeptide. It is a conjugate acid of a (13R)-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).",175.0,1.2,"InChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t22-,23-,24+/m0/s1","(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid",
22824517,C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C)O,"The molecule is a carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position. It has a role as an antibacterial drug and a drug allergen. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.",132.0,-0.4,"InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10+/m0/s1","(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid",[C][C@@H1][Branch2][Ring1][#C][C@@H1][C@H1][C][C][=Branch1][S][=C][Branch1][Branch2][N][Ring1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][O][S][/C][=C][/N][C][=Branch1][C][=O][C][O]
152639,CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)O)N(C)C)O,"The molecule is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also exhibits antineoplastic activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an aminoglycoside, an anthracycline, a member of phenols, a polyketide, a disaccharide derivative, a member of tetracenequinones and a methyl ester. It derives from an aklavinone. It is a tautomer of an aclacinomycin S zwitterion.",202.0,2.9,"InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1","methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate",[C][C][C@][Branch2][#Branch1][#Branch2][C][C@@H1][Branch2][Ring2][=N][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=C][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O][O][O][C@H1][C][C@@H1][Branch2][Ring1][=N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][N][Branch1][C][C][C][O]
5459832,C([C@H]([C@H](C(=O)CC(=O)O)O)O)O,The molecule is the 3-dehydro-2-deoxy derivative of D-gluconic acid. It is a ketoaldonic acid and a hexonic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-2-deoxy-D-gluconate.,115.0,-2.3,"InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1","(4R,5R)-4,5,6-trihydroxy-3-oxohexanoic acid",[C][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@H1][Branch1][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][O][O][O]
91758,CCC(C)SP(=O)(N1CCSC1=O)OCC,"The molecule is a phosphonic ester, an organic phosphonate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.",97.2,2.0,"InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3","3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-2-one",[C][C][C][Branch1][C][C][S][P][=Branch1][C][=O][Branch1][=Branch2][N][C][C][S][C][Ring1][Branch1][=O][O][C][C]
86289164,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-],"The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid.",40.1,10.6,"InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-27H2,1H3,(H,29,30)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-","(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate",
71297458,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O,"The molecule is a branched amino nonasaccharide consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage] and two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino nonasaccharide and a glucosamine oligosaccharide.",768.0,-16.5,"InChI=1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-13-27-51(43(90)29(56(97)101-27)65-16(2)76)109-60-33(69-20(6)80)44(91)50(26(12-75)107-60)110-62-49(96)53(112-64-55(47(94)39(86)25(11-74)106-64)114-59-32(68-19(5)79)42(89)37(84)23(9-72)104-59)52(111-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)28(108-62)14-99-63-54(46(93)38(85)24(10-73)105-63)113-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56?,57-,58-,59-,60-,61+,62-,63-,64+/m0/s1","N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][#C][=Branch2][C@H1][Branch2][#C][Ring2][C@@H1][Branch2][=C][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch2][N][C][C@H1][Branch2][O][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch2][#Branch2][O][C@H1][Branch2][#Branch1][#Branch1][C@@H1][Branch2][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
9860333,CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)O)O,"The molecule is a carbotricyclic compound that is funalenone in which the methoxy group at position 2 has been demethylated to the corresponding hydroxy derivative. It is a carbotricyclic compound, a member of phenols and an enone. It is a conjugate acid of a 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one(1-). It derives from a hydride of a phenalene.",118.0,2.4,"InChI=1S/C14H10O6/c1-4-2-5(15)9-11-8(4)6(16)3-7(17)10(11)13(19)14(20)12(9)18/h2-3,16-20H,1H3","4,6,7,8,9-pentahydroxy-3-methylphenalen-1-one",[C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch2][C][=Branch2][Ring1][Branch1][=C][Branch1][P][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O]
135563725,C/C=C\\1/C[NH+]2CC[C@@H]1[C@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC,The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (16R)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16R)-deshydroxymethyl-stemmadenine.,46.5,2.7,"InChI=1S/C20H24N2O2/c1-3-13-12-22-10-8-14(13)18(20(23)24-2)19-16(9-11-22)15-6-4-5-7-17(15)21-19/h3-7,14,18,21H,8-12H2,1-2H3/p+1/b13-3-/t14-,18+/m0/s1","methyl (1R,2R,16E)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate",
135885207,CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C,"The molecule is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.",184.0,5.8,"InChI=1S/C42H52N2O9S2/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52)/p-1","2-[(1E,3E,5E)-5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate",[C][C][N][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][Ring1][#Branch2][Branch1][C][C][C][C][/C][=Branch2][Branch1][Branch2][=C][/C][=C][/C][=C][/C][=N+1][Branch2][Ring2][Ring1][C][=C][Branch1][#C][C][Ring1][Branch1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][Branch1][Branch1][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][/C][=C][Branch1][Branch1][O][Ring2][Ring2][=C][C][Branch1][C][C][Branch1][C][C][C]
5961,C(CC(=O)N)[C@@H](C(=O)O)N,"The molecule is an optically active form of glutamine having L-configuration. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamine and a L-alpha-amino acid. It is a conjugate base of a L-glutaminium. It is a conjugate acid of a L-glutaminate. It is an enantiomer of a D-glutamine. It is a tautomer of a L-glutamine zwitterion.",106.0,-3.1,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1","(2S)-2,5-diamino-5-oxopentanoic acid",[C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
35023177,CCCCC[C@@](C)(/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O,The molecule is prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It derives from a prostaglandin F2alpha. It is a conjugate acid of a carboprost(1-).,98.0,2.9,"InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1","(Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid",
72551431,C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C(CC(=O)[C@H]5C(O5)(C)C)C(=O)OC)C)C)(C)C,"The molecule is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone, a tetracyclic triterpenoid and a methyl ester.",73.0,5.4,"InChI=1S/C31H46O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)33)12-16-30(6)19(11-15-31(21,30)7)18(26(34)35-8)17-22(32)25-28(3,4)36-25/h9,18-20,23,25H,10-17H2,1-8H3/t18?,19-,20-,23-,25-,29+,30-,31+/m0/s1","methyl 4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate",[C][C@][C][C][C][=Branch1][C][=O][C][Branch2][Branch1][=Branch1][C@@H1][Ring1][#Branch1][C][C][=C][C@@H1][Ring1][O][C][C][C@@][Branch2][Ring2][=Branch1][C@@][Ring1][=Branch1][Branch2][Ring1][#C][C][C][C@H1][Ring1][Branch1][C][Branch1][P][C][C][=Branch1][C][=O][C@H1][C][Branch1][Ring2][O][Ring1][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C]
14187216,C1=CC(=C(C=C1C[C@@H](C(=O)O)N)Br)O,"The molecule is a bromoamino acid comprising an L-tyrosine core with a bromo- substituent ortho to the hydroxy group on the benzene ring. It is a bromoamino acid, a L-tyrosine derivative, a member of bromobenzenes and a non-proteinogenic L-alpha-amino acid.",83.6,-1.7,"InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid,[C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][#C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Br][O]
25775004,CC(C)CCC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)O,"The molecule is a sesquiterpenoid that is benzoic acid substituted by a hydroxy group at position 3 and a (2S)-2-hydroxy-6-methylheptan-2-yl group at position 4. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a monohydroxybenzoic acid and an aromatic alcohol.",77.8,3.6,"InChI=1S/C15H22O4/c1-10(2)5-4-8-15(3,19)12-7-6-11(14(17)18)9-13(12)16/h6-7,9-10,16,19H,4-5,8H2,1-3H3,(H,17,18)/t15-/m0/s1",3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid,[C][C][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][Branch1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O]
45266920,C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)[O-])Cl,The molecule is the conjugate base of loracarbef. It has a role as an allergen. It is a conjugate base of a loracarbef.,116.0,-1.1,"InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/p-1/t10-,11-,12+/m1/s1","(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",[C][C][C][=Branch2][Ring2][=Branch1][=C][Branch2][Ring1][=N][N][C@H1][Ring1][=Branch1][C@@H1][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O-1][Cl]
72715788,C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)[O-])CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)Cl)CO)O)O)(C)[NH3+])O,"The molecule is an organic cation that is the conjugate acid of vancomycin, obtained by deprotonation of the carboxy group and protonation of the two amino functions; major species at pH 7.3. It is a conjugate acid of a vancomycin.",540.0,-2.0,"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1","(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-azaniumyl-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylazaniumyl)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate",[C][C@H1][C@H1][Branch2][=N][=C][C@@][Branch2][=N][=Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][N][Branch2][C@@H1][Branch2][N][Ring1][C@H1][Branch2][O][=N][O][C@H1][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][#Branch2][=Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch2][=Branch2][N][C@H1][Branch2][Branch2][Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][=Branch2][C][=Branch1][C][=O][N][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch2][Ring1][C][C][=C][C][=Branch1][N][=C][Branch1][Branch1][O][Ring2][Branch1][Ring2][C][=C][Ring1][#Branch1][Cl][O][N][C][Ring2][Ring1][P][=O][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][NH2+1][C][O][Cl][C][O][O][O][Branch1][C][C][NH3+1][O]
70679195,CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O,The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.,128.0,12.3,"InChI=1S/C41H83N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-40(45)41(46)42-38(36-50-51(47,48)49-35-34-43(4,5)6)39(44)32-29-26-23-21-18-19-22-25-28-31-37(2)3/h29,32,37-40,44-45H,7-28,30-31,33-36H2,1-6H3,(H-,42,46,47,48)/b32-29+/t38-,39+,40?/m0/s1","[(E,2S,3R)-3-hydroxy-2-(2-hydroxynonadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][P][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O]
11764616,CC1=C([C@@H](C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5,"The molecule is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (S)-configuration. It is a blocker of L- and T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (R)-efonidipine.",123.0,5.9,"InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3/t31-/m0/s1","2-(N-benzylanilino)ethyl (4S)-5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate",[C][C][=C][Branch2][Ring2][#C][C@@H1][Branch2][Ring1][N][C][=Branch1][Branch2][=C][Branch1][Ring2][N][Ring1][=Branch1][C][P][=Branch1][C][=O][O][C][C][Branch1][Branch1][C][O][Ring1][#Branch1][Branch1][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
11136668,CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C,"The molecule is a cyclodepsipeptide that is (together with pristinamycin IIA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite.",228.0,2.8,"InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1","N-[(3S,6S,12R,15S,16R,19S,22S)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide",[C][C][C@@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][#Branch1][#Branch2][C@H1][Branch2][=Branch1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][N][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][P][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][=C][C][=N][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C]
72193770,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-).",409.0,0.6,"InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosa-7,10,13,16-tetraenethioate",
23615192,C(CC(=O)C(=O)[O-])CC(=O)[O-],The molecule is dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a 2-oxoadipic acid.,97.3,0.8,"InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2",2-oxohexanedioate,[C][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1]
132282450,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC(=O)[O-])O)O,"The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#22.",99.0,4.4,"InChI=1S/C19H36O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)/p-1/t15-,16+,17+,19+/m0/s1","13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridecanoate",[C][C@H1][C@@H1][Branch2][Ring1][#C][C][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
51520704,CC(=C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3,"The molecule is a furanocoumarin that is 8,9-dihydro-2H-furo[2,3-h][1]benzopyran-2-one carrying a prop-1-en-2-yl substituent at position 8. It has a role as a plant metabolite. It is a furanocoumarin and an olefinic compound.",35.5,3.2,"InChI=1S/C14H12O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-6,12H,1,7H2,2H3/t12-/m0/s1","(8S)-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one",[C][C][=Branch1][C][=C][C@@H1][C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Ring1][#Branch1]
56955928,C[C@H]1[C@@]23C(=O)O[C@]4([C@@H]([C@]5(O2)C(=C)[C@]6(CC[C@]5([C@@]3(C4=C)C(=O)O1)C)C=CC(=O)OC6(C)C)O)C,The molecule is a meroterpenoid produced by Aspergillus nidulans. It has an oxygen-bridged pentacyclic structure which incorporates three lactone functionalities and a spiro union.,108.0,1.0,"InChI=1S/C25H28O8/c1-12-21(7)16(27)24-13(2)22(9-8-15(26)31-19(22,4)5)11-10-20(24,6)23(12)17(28)30-14(3)25(23,33-24)18(29)32-21/h8-9,14,16,27H,1-2,10-11H2,3-7H3/t14-,16-,20-,21+,22+,23+,24+,25-/m0/s1","(1R,2S,5S,7S,8S,9R,12S,13S)-8-hydroxy-2,6',6',9,13-pentamethyl-6,16-dimethylidenespiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,5'-pyran]-2',11,15-trione",[C][C@H1][C@@][C][=Branch1][C][=O][O][C@][Branch2][Branch1][N][C@@H1][Branch2][Branch1][#Branch1][C@][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=C][C@][Branch2][Ring1][O][C][C][C@][Ring1][Branch2][Branch2][Ring1][C][C@@][Ring1][#C][Branch1][Branch1][C][Ring1][N][=C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][P][Branch1][C][C][C][O][C]
9912721,CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)OCCCCO[N+](=O)[O-],"The molecule is a carboxylic ester that is the 4-(nitrooxy)butyl ester of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inducer and a prodrug. It is an organofluorine compound, a sulfoxide, a carboxylic ester and a nitrate ester. It derives from a sulindac. It derives from a hydride of an indene.",118.0,4.7,"InChI=1S/C24H24FNO6S/c1-16-21(13-17-5-8-19(9-6-17)33(2)30)20-10-7-18(25)14-23(20)22(16)15-24(27)31-11-3-4-12-32-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13-",4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate,
5880,C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O,"The molecule is an androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals. It has a role as a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid and an androstanoid. It derives from a hydride of a 5beta-androstane.",37.3,3.7,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1","(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one",[C][C@][C][C][C@H1][Branch2][Ring1][#Branch2][C][C@H1][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C][C@][Branch1][#Branch2][C@H1][Ring1][=Branch1][C][C][C][Ring1][Branch1][=O][C][O]
86289611,C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O,"The molecule is a trihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-L-rhamnoside(1-).",236.0,-0.9,"InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1","8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one",[C][C@H1][C@@H1][Branch2][=Branch1][O][C@H1][Branch2][=Branch1][=Branch1][C@H1][Branch2][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][Ring2][C@@H1][Branch2][Ring2][#C][C@H1][Branch2][Ring2][=Branch2][O][C@H1][Ring1][=Branch1][C][=C][Branch2][Ring1][#C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][O][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C][O][O][O][O][O][O]
25085695,[39Ar],The molecule is a trace radioisotope of argon with atomic mass of 38.964313 and a half-life of 269 years. It has a role as an isotopic tracer.,0.0,,InChI=1S/Ar/i1-1,argon-39,[39Ar]
5289352,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)NC(=O)C)O)CO)O)O)O,The molecule is a branched amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a 3-sulfated galactosyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.,309.0,-6.2,"InChI=1S/C20H35NO18S/c1-5-10(25)12(27)13(28)19(34-5)37-15-8(4-23)35-18(30)9(21-6(2)24)16(15)38-20-14(29)17(39-40(31,32)33)11(26)7(3-22)36-20/h5,7-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16+,17-,18+,19-,20-/m0/s1","[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate",[C][C@H1][C@H1][Branch2][=Branch1][O][C@H1][Branch2][=Branch1][=Branch1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][Ring1][O][C@H1][Branch2][Ring2][=N][C@@H1][Branch2][Ring2][Ring1][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][O][O]
70697809,CCCCCC(=O)OC1C(C(C/C(=C/C(=O)OC)/C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C,"The molecule is an organic heterotetracyclic compound isolated from the stems of Kadsura matsudai. It has a role as a plant metabolite. It is an organic heterotetracyclic compound, a cyclic ether, a methyl ester, an alpha-ketoester, an enoate ester and a hexanoate ester.",124.0,4.2,"InChI=1S/C28H34O10/c1-6-7-8-9-20(29)38-23-16(3)15(2)10-17(11-21(30)33-4)28(26(31)27(32)34-5)13-35-25-22(28)18(23)12-19-24(25)37-14-36-19/h11-12,15-16,23H,6-10,13-14H2,1-5H3/b17-11-","[(5Z)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] hexanoate",[C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Branch1][C][C][Branch2][Ring2][=N][C][/C][=Branch1][Branch2][=C][/C][=Branch1][C][=O][O][C][/C][Branch2][Ring1][Ring2][C][O][C][=C][Ring1][Branch1][C][Ring1][S][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C][C]
145944410,C1CC2=[N+](C1)C=C(NC2=O)CC3=CNC4=CC=CC=C43,"The molecule is a member of the class of indoles that is 1H-indole substituted by a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is the major species at pH 7.3. It is an organic cation, a member of indoles, a pyrrolopyrazine and an organic hydroxy compound.",47.9,1.2,"InChI=1S/C16H15N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,17H,3,6-8H2/p+1","3-(1H-indol-3-ylmethyl)-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-1-one",[C][C][C][=N+1][Branch1][Ring2][C][Ring1][Branch1][C][=C][Branch1][=Branch1][N][C][Ring1][#Branch1][=O][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
5281081,CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N,"The molecule is a monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent. It is a monocarboxylic acid amide, a nitrile, a member of catechols and a member of 2-nitrophenols.",130.0,2.1,"InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+","(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][N+1][=Branch1][C][=O][O-1][/C][#N]
7948,CC1=CC(=CC(=C1)O)C,The molecule is a member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5. It has a role as a xenobiotic metabolite. It derives from a hydride of a m-xylene.,20.2,2.4,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3","3,5-dimethylphenol",[C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C]
53356689,C(=O)([O-])OON=O,"The molecule is a carbon oxoanion that results from the removal of a proton from nitrosoperoxycarbonic acid. It is formed in vivo by nucleophilic reaction of peroxynitrite with carbon dioxide, and is an important reactive species in inflammation processes. It is a conjugate base of a nitrosoperoxycarbonic acid.",88.0,0.8,"InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)/p-1",nitrosooxy carbonate,[C][=Branch1][C][=O][Branch1][C][O-1][O][O][N][=O]
40152782,C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCC[NH3+])C(=C1)Cl,The molecule is an ammonium ion obtained by the protonation of the amino group of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide.,82.2,2.5,"InChI=1S/C14H17ClN2O2S/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16/h3-7,10,17H,1-2,8-9,16H2/p+1",4-[(5-chloronaphthalen-2-yl)sulfonylamino]butylazanium,[C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][NH3+1][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring1][Cl]
457954,C1=C(N=C(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,"The molecule is a C-glycosyl compound that is 1,3-thiazole-4-carboxamide in which the hydrogen at position 2 has been replaced by a beta-D-ribofuranosyl group. It is metabolised to thiazole-4-carboxamide adenine dinucleotide (TAD), a selective inhibitor of inosine monophosphate dehydrogenase (IMP dehydrogenase). It has a role as an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, a prodrug and an antineoplastic agent. It is a C-glycosyl compound, a member of 1,3-thiazoles and a monocarboxylic acid amide. It derives from a beta-D-ribose.",154.0,-1.7,"InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1","2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide",[C][=C][Branch2][Ring1][=Branch2][N][=C][Branch1][Ring2][S][Ring1][Branch1][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][C][=Branch1][C][=O][N]
11831045,C[C@H]1CC[C@@H]([C@@H]2[C@]1(CCC(=C2)C)O)C(C)C,"The molecule is a carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer). It is a carbobicyclic compound, a sesquiterpenoid, a tertiary alcohol and a member of octahydronaphthalenes.",20.2,3.7,"InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1","(1R,4S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol",[C][C@H1][C][C][C@@H1][Branch1][P][C@@H1][C@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Branch1][C][C][C]
16684434,CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+],"The molecule is an alkylmercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent. It has a role as a disinfectant, an antifungal drug, an antiseptic drug and a drug allergen. It contains an ethylmercurithiosalicylate.",65.4,,"InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2",sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury,[C][C][Hg][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1].[Na+1]
71627215,COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC3=C(C=C2)C(=O)N(C3=O)C4CCC(=O)NC4=O)O,"The molecule is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by a feruloyl group at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is a dicarboximide, a member of isoindoles, a member of piperidones, an enone, a member of phenols and an aromatic ether. It derives from a thalidomide.",130.0,2.1,"InChI=1S/C25H20N2O7/c1-34-21-13-15(5-10-20(21)29)3-7-16(28)6-2-14-4-8-17-18(12-14)25(33)27(24(17)32)19-9-11-22(30)26-23(19)31/h2-8,10,12-13,19,29H,9,11H2,1H3,(H,26,30,31)/b6-2+,7-3+","2-(2,6-dioxopiperidin-3-yl)-5-[(1E,4E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]isoindole-1,3-dione",[C][O][C][=C][Branch2][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][Branch2][=O][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O]
638011,CC(=CCC/C(=C/C=O)/C)C,"The molecule is a monoterpenoid that is (2E,6E)-octa-2,6-dienal substituted by methyl groups at positions 3 and 7. It has a role as a plant metabolite and a volatile oil component. It is an enal, a monoterpenoid and a polyprenal.",17.1,3.0,"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+","(2E)-3,7-dimethylocta-2,6-dienal",[C][C][=Branch1][O][=C][C][C][/C][=Branch1][Ring2][=C][/C][=O][/C][C]
121596230,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)[O-])CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)[O-],"The molecule is a 4-androstene-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 4-androstene-3beta,17beta-diol disulfate. It is a conjugate base of a 4-androstene-3beta,17beta-diol disulfate.",150.0,2.5,"InChI=1S/C19H30O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h11,13-17H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)/p-2/t13-,14-,15-,16-,17-,18-,19-/m0/s1","[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfonatooxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] sulfate",[C][C@][C][C][C@H1][C@H1][Branch2][Ring1][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C][=C][C@H1][Branch1][#Branch2][C][C][C@][Ring2][Ring1][Ring1][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
1826,C1=CC2=C(C=C1O)C(=CN2)CC(=O)O,"The molecule is a member of the class of indole-3-acetic acids that is indole-3-acetic acid substituted by a hydroxy group at C-5. It has a role as a drug metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a (5-hydroxyindol-3-yl)acetate.",73.3,1.1,"InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)",2-(5-hydroxy-1H-indol-3-yl)acetic acid,[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][Branch1][=C][N][Ring1][Branch2][C][C][=Branch1][C][=O][O]
52923754,CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC,"The molecule is a phosphatidylcholine O-36:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-36:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.",94.1,14.4,"InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,43H,6-13,15,17-19,21,23-42H2,1-5H3/b16-14-,22-20-/t43-/m1/s1","[(2R)-3-hexadecoxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
21895630,CC(=CCC/C(=C/CC/C(=C/C(=O)[O-])/C)/C)C,"The molecule is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of (2E,6E)-farnesoic acid; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E)-farnesoic acid.",40.1,5.6,"InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+","(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate",[C][C][=Branch2][Ring1][Branch1][=C][C][C][/C][=Branch1][=C][=C][/C][C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O-1][/C][/C][C]
636405,CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O,"The molecule is a third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid. It is a conjugate acid of a cefpiramide(1-).",259.0,-0.1,"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1","(6R,7R)-7-[[(2R)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",[C][C][=C][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@H1][C@@H1][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][=Branch2][Ring1][C][=C][Branch1][Branch1][C][S][Ring1][Branch2][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][O]
40572166,CC[C@H](C)[C@H](C(=O)[O-])O,"The molecule is the conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid. It derives from a valerate. It is a conjugate base of a (2R,3S)-2-hydroxy-3-methylpentanoic acid.",60.4,1.5,"InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5+/m0/s1","(2R,3S)-2-hydroxy-3-methylpentanoate",[C][C][C@H1][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
21520,C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O,"The molecule is a naphthalenesulfonic acid that is 7-hydroxynaphthalene-1,3-disulfonic acid substituted at position 8 by a [4-(phenyldiazenyl)phenyl]diazenyl group. The disodium salt is the biological stain 'woodstain scarlet'. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols and a naphthalenesulfonic acid. It is a conjugate acid of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate.",195.0,3.9,"InChI=1S/C22H16N4O7S2/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)","7-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonic acid",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][Branch2][Ring2][C][C][=C][C][=C][C][=Branch2][Ring1][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O]
7541,C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,"The molecule is a member of the class of triazenes that is dichlorotriazene in which the hydrogen is replaced by an o-chloroanilino group. A fungicide formerly used to control leaf spots and downy mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a member of triazines, an organochlorine pesticide, a secondary amino compound and a member of monochlorobenzenes.",50.7,3.0,"InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)","4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine",[C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=N][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][Cl][Cl][Cl]
72193679,C1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O,"The molecule is a glycosyloxyflavone that is apigenin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl moiety attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a disaccharide derivative, a glycosyloxyflavone and a dihydroxyflavone. It derives from an apigenin.",225.0,-1.2,"InChI=1S/C26H28O14/c27-11-3-1-10(2-4-11)16-7-14(29)19-13(28)5-12(6-17(19)39-16)38-26-24(35)22(33)21(32)18(40-26)9-37-25-23(34)20(31)15(30)8-36-25/h1-7,15,18,20-28,30-35H,8-9H2/t15-,18-,20-,21-,22+,23+,24-,25+,26-/m1/s1","5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one",[C][C@H1][Branch2][=Branch1][N][C@H1][Branch2][=Branch1][#Branch1][C@@H1][Branch2][=Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Branch1][Ring2][C@@H1][Branch2][Ring2][#C][C@H1][Branch2][Ring2][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][O][O][O]
931,C1=CC=C2C=CC=CC2=C1,"The molecule is an aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia. It has a role as a volatile oil component, a plant metabolite, an environmental contaminant, a carcinogenic agent, a mouse metabolite and an apoptosis inhibitor. It is an ortho-fused bicyclic arene and a member of naphthalenes.",0.0,3.3,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,naphthalene,[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
91666449,CCCCCCC(C/C=C\\CCCCCCCC(=O)O)OP(=O)(O)O,The molecule is a carboxyalkyl phosphate that is (9Z)-octadecenoic (oleic) acid carrying a phosphonooxy substituent at position 12. It derives from an oleic acid. It is a conjugate acid of a (9Z)-12-(phosphonooxy)octadecenoate(3-).,104.0,4.6,"InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/b12-9-",(Z)-12-phosphonooxyoctadec-9-enoic acid,
29036,CCCC(C)CCCC(C)CCCC(C)CCCC(C)C,"The molecule is a long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 14. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a heptadecane.",0.0,10.4,"InChI=1S/C21H44/c1-7-11-19(4)14-9-15-21(6)17-10-16-20(5)13-8-12-18(2)3/h18-21H,7-17H2,1-6H3","2,6,10,14-tetramethylheptadecane",[C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
135453893,CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O,"The molecule is a member of the class of benzochromenones that is 4H-benzo[g]chromen-4-one carrying a methyl group at position 2 and a hydroxy group at positions 5, 6 and 8, respectively. It has a role as a plant metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a heptaketide. It is a conjugate acid of a norrubrofusarin(1-).",87.0,0.4,"InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,16-18H,1H3","4,5,6-trihydroxy-2-methylbenzo[g]chromen-8-one",[C][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][Ring1][#Branch1][=C][Ring1][O][O][O][O][Ring1][P][O]
131801228,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-alpha-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.",660.0,4.3,"InChI=1S/C90H156N3O39P5/c1-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)46-47-119-136(115,116)132-137(117,118)131-90-80(93-70(15)100)84(107)86(75(50-96)127-90)129-89-79(92-69(14)99)85(108)87(76(51-97)126-89)130-135(113,114)123-55-72(102)54-121-133(109,110)120-52-71(101)53-122-134(111,112)124-56-77(81(104)73(103)48-94)128-88-78(91-68(13)98)83(106)82(105)74(49-95)125-88/h26,28,30,32,34,36,38,40,42,44,46,71-90,94-97,101-108H,16-25,27,29,31,33,35,37,39,41,43,45,47-56H2,1-15H3,(H,91,98)(H,92,99)(H,93,100)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/p-5/b58-28+,59-30+,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-/t71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90+/m0/s1","[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[[(2R)-3-[[(2S)-3-[[(2S,3R,4R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxypentoxy]-oxidophosphoryl]oxy-2-hydroxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropoxy]-oxidophosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate",
70698273,CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C[C@@H](CC3(C)C)O)C)O,"The molecule is a meroterpenoid that is ferruginol substituted by a beta-hydroxy group at position 6. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a meroterpenoid, a carbotricyclic compound and a member of phenols. It derives from a ferruginol.",40.5,5.2,"InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18+,20-/m1/s1","(3R,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol",[C][C][Branch1][C][C][C][=C][Branch2][Ring1][#C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][#Branch1][Branch1][=C][C][C@@H1][Branch1][=Branch2][C][C][Ring1][=Branch1][Branch1][C][C][C][O][C][O]
10509108,C[C@@H]1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](CC(=C)C1O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C,"The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.",161.0,4.7,"InChI=1S/C36H45BrN4O7/c1-19-15-21(3)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,32,39,42,44H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,29-,30-,32?/m1/s1","(4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-16-hydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12-tetrone",[C][C@@H1][C][C@@H1][Branch2][=Branch1][P][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch2][Ring2][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][=Branch1][C][=C][C][Ring2][Ring1][Branch2][O][C][C][C][C][C][=C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][Br][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C]
10932278,CCC/C=C\\1/C2=C(CCCC2)C(=O)O1,"The molecule is a member of the class of 2-benzofurans that is 4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one carrying an additional butylidene substituent at position 3. It is a member of 2-benzofurans, a gamma-lactone and an olefinic compound.",26.3,3.0,"InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8-","(3Z)-3-butylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one",
7573,CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2,"The molecule is the N-substituted diamine that is 1,4-phenylenediamine substituted at one N with an isopropyl group and at the other with a phenyl group. It has a role as an antioxidant and an allergen.",24.1,4.0,"InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3","1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine",[C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
53493585,C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(C)CO)O,"The molecule is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by hydroxy groups at positions 3 and 23. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a terpene lactone, a diol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.",66.8,6.4,"InChI=1S/C30H46O4/c1-24(2)13-15-29-16-14-28(6)27(5)11-7-19-25(3,10-9-22(32)26(19,4)18-31)20(27)8-12-30(28,21(29)17-24)34-23(29)33/h8,12,19-22,31-32H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,22-,25+,26+,27-,28+,29+,30+/m1/s1","(1S,4S,5R,8R,9R,10R,13S,14R,17S,18R)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one",[C][C@][C][C][C@H1][Branch2][Branch1][N][C@@][Branch2][Branch1][Ring1][C@@H1][Ring1][=Branch1][C][C][C@@][Branch2][Ring2][=Branch2][C@@H1][Ring1][#Branch2][C][=C][C@@][C@][Ring1][=Branch1][Branch2][Ring1][N][C][C][C@@][Branch1][S][C@H1][Ring1][=Branch1][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O][Ring1][#C][C][C][Branch1][C][C][C][O][O]
5443,C1=CC=C(C(=C1)C(=O)O)S,The molecule is a sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has a role as a non-narcotic analgesic and an antipyretic. It is a conjugate acid of a thiosalicylate(1-).,38.3,2.4,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",2-sulfanylbenzoic acid,[C][=C][C][=C][Branch1][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][S]
102571766,CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O,"The molecule is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of 13-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid.",60.4,5.7,"InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+","(4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosa-4,7,10,14,16,19-hexaenoate",
24906335,C(=S)(S)[S-],The molecule is a thiocarbonyl compound. It is a conjugate base of a carbonotrithioic acid. It is a conjugate acid of a trithiocarbonate.,34.1,1.5,"InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-1",hydrogen carbonotrithioate,[C][=Branch1][C][=S][Branch1][C][S][S-1]
91825610,CC(C(=O)O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,The molecule is an O-acyl-L-carnitine in which the acyl group specified is methylmalonyl. It has a role as a metabolite. It derives from a methylmalonic acid.,104.0,0.6,"InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m1/s1",(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
21158461,CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO,The molecule is conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 13(S)-HPODE. It is an enantiomer of a 13(R)-HPODE(1-).,69.6,6.0,"InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1","(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate",
5283387,CCCCCCCC/C=C\\CCCCCCCC(=O)N,The molecule is a fatty amide derived from oleic acid. It has a role as a human metabolite and a plant metabolite.,43.1,6.6,"InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-",(Z)-octadec-9-enamide,
13267935,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OC,"The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 2 has been replaced by a hydroxy group and the phenolic hydrogen at position 3 has bee replaced by a methyl group. It has a role as a human urinary metabolite. It is a 2-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid and an aromatic ether. It derives from a 17beta-estradiol.",49.7,4.0,"InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1","(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C][C][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][#C][Ring1][=Branch1][O][O][C]
44419700,C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)O,The molecule is an organic cation consisting of beta-carboline having methyl and hydroxy substituents at the 2- and 6-positions respectively. It is an organic cation and a member of beta-carbolines.,39.9,2.1,"InChI=1S/C12H10N2O/c1-14-5-4-9-10-6-8(15)2-3-11(10)13-12(9)7-14/h2-7,15H,1H3/p+1","2-methyl-9H-pyrido[3,4-b]indol-2-ium-6-ol",[C][N+1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring2][N][Ring1][#Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O]
25105143,CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC2=CC=CC=C2)O)O,The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.,169.0,8.8,"InChI=1S/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1","N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Branch1][#Branch1][C@H1][Branch2][Branch1][C][C@H1][Branch2][Ring1][Branch2][C][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O]
45480580,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O,The molecule is an amino disaccharide consisting of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 4-position via a beta-linkage. Important epitope forming part of the O-polysaccharides of some Gram-negative bacteria. It has a role as an epitope.,207.0,-4.7,"InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16+/m1/s1","N-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][=Branch2][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O]
6096946,[NH4+].[NH4+].[O-]S(=O)(=S)[O-],"The molecule is an inorganic ammonium salt composed of ammonium and thiosulfate ions in a 2:1 ratio. It is used in the leaching of gold and silver, as a fertilizer and as a photographic fixing salt. It has a role as a fertilizer, a herbicide safener, a bleaching agent and a reducing agent. It contains a thiosulfate(2-).",106.0,,"InChI=1S/2H3N.H2O3S2/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)",diazanium;dioxido-oxo-sulfanylidene-lambda6-sulfane,[NH4+1].[NH4+1].[O-1][S][=Branch1][C][=O][=Branch1][C][=S][O-1]
42607530,CC(=CCC1=CC(=C(C=C1OC)O)C(=O)/C=C/C2=CC=C(C=C2)OC)C,"The molecule is a member if the class of chalcones that is trans-chalcone substituted by a prenyl group at position 5', a hydroxy group at position 2' and methoxy groups at positions 4' and 4 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of phenols and an aromatic ether.",55.8,5.8,"InChI=1S/C22H24O4/c1-15(2)5-9-17-13-19(21(24)14-22(17)26-4)20(23)12-8-16-6-10-18(25-3)11-7-16/h5-8,10-14,24H,9H2,1-4H3/b12-8+",(E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one,[C][C][=Branch2][Ring2][Ring2][=C][C][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C]
353908,COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC,"The molecule is a guaiacyl lignin that is syringaresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a furofuran, a dimethoxybenzene, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol and a syringaresinol.",155.0,2.4,"InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3","2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol",[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][C][C][O][C][Branch1][Branch2][C][Ring1][Branch1][C][O][Ring1][Branch2][C][=C][C][=Branch2][Ring2][Branch1][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][O][C]
5315472,C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O,"The molecule is a beta-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a beta-diketone, a polyphenol, an enone and a diarylheptanoid. It derives from a 4-coumaric acid.",74.6,3.3,"InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+","(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione",[C][=C][C][=Branch2][Ring1][=C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
134814692,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a polyprenol phosphate having twelve prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E-isomer). It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate(2-).",66.8,20.4,"InChI=1S/C60H99O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H2,61,62,63)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-","[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl] dihydrogen phosphate",
241582,C1=CC(=CC=C1CC#N)Cl,The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. It is a member of monochlorobenzenes and a nitrile. It derives from an acetonitrile.,23.8,2.5,"InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2",2-(4-chlorophenyl)acetonitrile,[C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][C][C][#N][Cl]
20848964,C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C,"The molecule is a bile acid anion that is the conjugate base of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of cholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid.",101.0,4.2,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1","(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate",[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][O][C]
10366713,C[C@H](CC/C=C(\\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C,"The molecule is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cyclic terpene ketone, a tetracyclic triterpenoid and a secondary alcohol. It derives from a hydride of a lanostane.",54.4,6.6,"InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1","(E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal",
58067884,C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)C=C(C)C,"The molecule is a bicyclic sesquiterpene that is 2,4,5,6,7,7a-hexahydro-1H-indene substituted at positions 3 and 7 by methyl groups and at position 4 by a 3,3-dimethylallyl group (the 4S,7R,7aR-stereoisomer). It has a role as a metabolite. It is a sesquiterpene and a carbobicyclic compound.",0.0,4.6,"InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1","(4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-2,4,5,6,7,7a-hexahydro-1H-indene",[C][C@@H1][C][C][C@H1][Branch1][=N][C][=C][Branch1][Branch2][C][C][C@H1][Ring1][=Branch2][Ring1][Branch1][C][C][=C][Branch1][C][C][C]
440407,C[C@@H]1C(=O)[C@@H]([C@H]([C@@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O,"The molecule is a UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-).",277.0,-5.7,"InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1","[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate",[C][C@@H1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][S][C@H1][Branch2][Branch1][=Branch1][C@@H1][Branch1][Ring2][O][Ring1][#Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][N][C][=Branch1][C][=O][C][O]
92136209,CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@H]8[C@H]([C@@H]([C@H](O[C@@H]8OC[C@@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)CO)CO)O)O,"The molecule is a branched amino oligosaccharide that is an nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.",1740.0,-38.0,"InChI=1S/C140H230N10O102/c1-32(169)141-63-42(179)11-139(137(212)213,249-109(63)73(183)44(181)13-151)251-116-81(191)52(21-159)222-133(99(116)209)240-107-58(27-165)229-124(69(88(107)198)147-38(7)175)244-111-77(187)48(17-155)218-128(94(111)204)235-102-56(25-163)227-122(67(86(102)196)145-36(5)173)242-113-79(189)50(19-157)220-130(96(113)206)237-104-60(29-167)231-126(71(90(104)200)149-40(9)177)247-118-92(202)75(185)46(15-153)224-135(118)216-31-62-83(193)115(98(208)132(233-62)239-106-55(24-162)226-121(66(85(106)195)144-35(4)172)234-101-54(23-161)217-120(211)65(84(101)194)143-34(3)171)246-136-119(93(203)76(186)47(16-154)225-136)248-127-72(150-41(10)178)91(201)105(61(30-168)232-127)238-131-97(207)114(80(190)51(20-158)221-131)243-123-68(146-37(6)174)87(197)103(57(26-164)228-123)236-129-95(205)112(78(188)49(18-156)219-129)245-125-70(148-39(8)176)89(199)108(59(28-166)230-125)241-134-100(210)117(82(192)53(22-160)223-134)252-140(138(214)215)12-43(180)64(142-33(2)170)110(250-140)74(184)45(182)14-152/h42-136,151-168,179-211H,11-31H2,1-10H3,(H,141,169)(H,142,170)(H,143,171)(H,144,172)(H,145,173)(H,146,174)(H,147,175)(H,148,176)(H,149,177)(H,150,178)(H,212,213)(H,214,215)/t42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-,93-,94+,95+,96+,97+,98-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120?,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136+,139-,140-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch3][Ring1][S][Branch1][C][C@@][Branch1][#C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][C@H1][Branch3][Ring1][=C][Ring2][C@H1][Branch3][Ring1][=N][=N][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch3][Ring1][N][N][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@H1][Branch3][Ring1][O][Ring1][C@H1][Branch3][Ring1][#Branch2][N][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch3][Ring1][=Branch2][O][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@H1][Branch3][Ring1][Branch2][C][C@H1][Branch3][Ring1][#Branch1][O][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch3][Ring1][=Branch1][#Branch2][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@H1][Branch3][Ring1][Ring2][P][C@@H1][Branch3][Ring1][Ring2][O][C@H1][Branch3][Ring1][Ring2][Ring2][O][C@@H1][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch3][Ring1][Ring1][#Branch1][C@@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][N][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][=N][Ring2][C@H1][Branch2][N][#C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][O][=N][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][#Branch2][C][C@H1][Branch2][=Branch2][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch2][O][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][=Branch1][S][C@H1][Branch2][=Branch1][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][O][C][O][C][O][O][C][O][C][O][O][C][O][C][O][O][O]
135398703,C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C,"The molecule is a tetrahydromethanopterin having a methanylylidene joined to the nitrogens at the 5- and 10-positions. It is a conjugate acid of a 5,10-(methanylylidene)tetrahydromethanopterin(2-).",336.0,-4.5,"InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p+1/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1","(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid",[C][C@H1][C@@H1][C@H1][Branch2][#Branch1][S][N][Branch2][Ring1][=Branch1][C][=N+1][Ring1][Branch1][C][=C][Branch1][Ring2][N][Ring1][=Branch2][N][=C][Branch1][=Branch1][N][C][Ring1][#Branch1][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch2][Branch1][#Branch1][C@@H1][Branch2][Branch1][C][C@@H1][Branch2][Ring2][=N][C][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O][O][O][O][O][C]
91854812,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O,The molecule is an amino disaccharide consisting of alpha-D-glucofuranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from an alpha-D-galactofuranose and a N-acetyl-beta-D-glucosamine.,198.0,-4.2,"InChI=1S/C14H25NO11/c1-4(18)15-7-12(8(20)6(3-17)24-13(7)23)26-14-10(22)9(21)11(25-14)5(19)2-16/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14-/m1/s1","N-[(2R,3R,4R,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O]
25245217,C(C(=O)C(=O)[O-])S(=O)(=O)[O-],The molecule is an organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfopyruvic acid.,123.0,-0.8,"InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2",2-oxo-3-sulfonatopropanoate,[C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
193326,CCCN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N,"The molecule is a member of the class of pyrazines that is amiloride in which the primary amino group adjacent to the chloro substiuent has been substituted by a methyl group and a propyl group. It has a role as a sodium channel blocker. It is a member of pyrazines, a member of guanidines, an organochlorine compound, a tertiary amino compound and a primary amino compound. It derives from an amiloride.",137.0,1.0,"InChI=1S/C10H16ClN7O/c1-3-4-18(2)8-6(11)15-5(7(12)16-8)9(19)17-10(13)14/h3-4H2,1-2H3,(H2,12,16)(H4,13,14,17,19)",3-amino-6-chloro-N-(diaminomethylidene)-5-[methyl(propyl)amino]pyrazine-2-carboxamide,[C][C][C][N][Branch1][C][C][C][=N][C][=Branch2][Ring1][Ring1][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][N]
439854,C1=CC=C2C(=C1)C(=CN2)CC=NO,The molecule is an aldoxime resulting from the formal condensation of the aldehyde moiety of indol-3-ylacetaldehyde with hydroxylamine. It is a member of indoles and an aldoxime.,48.4,1.6,"InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2",N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][C][=N][O]
165435,CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,The molecule is a methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A. It has a role as a mouse metabolite. It derives from an isovaleric acid and a butyryl-CoA. It is a conjugate acid of an isovaleryl-CoA(4-).,389.0,-4.3,"InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
56936304,CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycerol that has lauroyl and oleoyl as 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol, a 1-lauroyl-2-oleoylglycerol and a dodecanoate ester. It is an enantiomer of a 3-lauroyl-2-oleoyl-sn-glycerol.",72.8,12.0,"InChI=1S/C33H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-12-10-8-6-4-2/h15-16,31,34H,3-14,17-30H2,1-2H3/b16-15-/t31-/m0/s1",[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate,
78437958,CCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+],"The molecule is a peptide anion that is the conjugate base of gamma-Glu-Abu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Abu.",137.0,-1.9,"InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1",2-azaniumyl-5-(1-carboxylatopropylamino)-5-oxopentanoate,[C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
3017,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,"The molecule is a member of the class of pyrimidines that is pyrimidine carrying an isopropyl group at position 2, a methyl group at position 6 and a (diethoxyphosphorothioyl)oxy group at position 4. It has a role as an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor, a nematicide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a xenobiotic and an environmental contaminant. It is an organic thiophosphate and a member of pyrimidines. It derives from a 2-isopropyl-6-methylpyrimidin-4-ol.",85.6,3.8,"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=N][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][C]
25202011,C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)NC(=O)[O-],The molecule is trianion of 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole arising from deprotonation of phosphate and carbamic acid functions. It is a conjugate base of a 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole.,192.0,-3.2,"InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1","N-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]carbamate",[C][=C][Branch2][Ring2][C][N][Branch1][Branch1][C][=N][Ring1][Branch1][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][N][C][=Branch1][C][=O][O-1]
60815,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC,"The molecule is a piperidinecarboxylate ester that is methyl piperidine-4-carboxylate in which the hydrogen attached to the nitrogen is substituted by a 3-methoxy-3-oxopropyl group and the hydrogen at position 4 is substituted the nitrogen of N-propanoylaniline. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It is an anilide, a piperidinecarboxylate ester, a monocarboxylic acid amide and an alpha-amino acid ester.",76.2,1.9,"InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3",methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate,[C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C]
11954128,C1=CC2=C(C=C1O)C3=C(O2)C=C(C=C3)Cl,"The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 7 and a hydroxy group at position 2. It is a member of dibenzofurans, a member of phenols and an organochlorine compound. It derives from a hydride of a dibenzofuran.",33.4,4.7,"InChI=1S/C12H7ClO2/c13-7-1-3-9-10-6-8(14)2-4-11(10)15-12(9)5-7/h1-6,14H",7-chlorodibenzofuran-2-ol,[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][Cl]
52921825,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)O,"The molecule is a very long-chain omega-6 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 18, 21, 24, 27 and 30 (the 18Z,21Z,24Z,27Z,30Z-isomer). It is a hexatriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate.",37.3,13.5,"InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-35H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-,19-18-","(18Z,21Z,24Z,27Z,30Z)-hexatriaconta-18,21,24,27,30-pentaenoic acid",
12358829,C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,The molecule is a nicotinamide dinucleotide that is NADP(+) in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of an alpha-NADP(3-).,365.0,-7.0,"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1","[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",[C][=C][C][=Branch2][#Branch1][Branch1][=C][N+1][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][C@@H1][Branch2][=Branch1][Branch2][C@@H1][Branch2][=Branch1][Ring1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][C][=Branch1][C][=O][N]
439392,CC(C)([C@H](C(=O)O)O)C(=O)O,"The molecule is the (R)-enantiomer of 3,3-dimethylmalic acid. It derives from a succinic acid. It is a conjugate acid of a (R)-3,3-dimethylmalate(2-).",94.8,-0.4,"InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/t3-/m0/s1","(3R)-3-hydroxy-2,2-dimethylbutanedioic acid",[C][C][Branch1][C][C][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][O]
70697797,CC1=CC[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)C)C)O,"The molecule is a pentacyclic triterpenoid isolated from Kadsura philippinensis, and has been shown to exhibit anti-HBV activity. It has a role as a metabolite and an anti-HBV agent. It is a pentacyclic triterpenoid, a terpene lactone, a delta-lactone and a tertiary alcohol.",72.8,6.3,"InChI=1S/C30H42O5/c1-18-7-10-22(34-24(18)32)28(6,33)20-11-13-26(4)21-9-8-19-25(2,3)35-23(31)12-14-29(19)17-30(21,29)16-15-27(20,26)5/h7,12,14,19-22,33H,8-11,13,15-17H2,1-6H3/t19-,20-,21-,22+,26-,27+,28+,29+,30-/m0/s1","(1S,3S,9R,12S,13S,16S,17R)-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one",[C][C][=C][C][C@@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][=O][C@@][Branch1][C][C][Branch2][Ring2][#C][C@H1][C][C][C@@][Branch2][Ring2][#Branch1][C@@][Ring1][Branch1][Branch2][Ring1][S][C][C][C@][C@H1][Ring1][=Branch1][C][C][C@@H1][C@][Ring1][=Branch1][Branch1][Ring2][C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][Branch1][C][C][C][C][C][O]
76972186,C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C,"The molecule is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C36H38O8. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a plant metabolite, a neurotoxin and a TRPV1 agonist. It is a diterpenoid, an ortho ester, an organic heteropentacyclic compound, an enone, a member of phenols, a carboxylic ester and a tertiary alpha-hydroxy ketone.",112.0,4.5,"InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35-,36-/m1/s1","[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxyphenyl)acetate",[C][C@@H1][C][C@][Branch2][=Branch1][O][C@H1][C@H1][C@][Ring1][=Branch1][Branch2][Ring2][N][C@@H1][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C@][Ring1][=Branch1][Branch2][Ring1][#Branch2][C][C][=Branch1][Ring2][=C][Ring1][O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][C@][Branch1][Branch1][O][Ring2][Ring1][=N][Branch1][Branch1][O][Ring2][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=C][C]
71728342,C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O,"The molecule is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,24-tetrahydroxy-18,20-epoxylanost-9(11)-en-18-one. It is a heterocyclyl sulfate, a tetrasaccharide derivative and a triterpenoid saponin. It is a conjugate acid of a holothurin A4(1-). It derives from a hydride of a lanostane.",424.0,-1.8,"InChI=1S/C54H88O27S/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70)/t23-,24-,26?,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54?/m1/s1","[(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,5R,6S,10S,13S,16S,18R)-5,10-dihydroxy-6-(3-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] hydrogen sulfate",[C][C@@H1][C@H1][Branch2][Branch2][S][C@@H1][Branch2][Branch2][O][C@H1][Branch2][Branch2][=Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][#Branch1][=Branch2][C@@H1][Branch2][=Branch1][N][C][O][C@H1][Ring1][=Branch1][O][C@H1][C][C][C@][Branch2][Branch1][=C][C@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][C][C][C@@H1][C][Ring1][=Branch2][=C][C@@H1][Branch2][Ring2][Branch2][C][C@][Ring1][=Branch1][Branch2][Ring1][S][C][C][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C@][Branch1][=Branch1][O][C][Ring1][Branch2][=O][Branch1][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][O][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][O][O][C@H1][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring1][C][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C][O][O]
46861568,C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O,"The molecule is a siderophore composed from L-2,3-diaminopropionic acid, citric acid, 1,2-diaminoethane and alpha-ketoglutaric acid units. It has a role as a siderophore and a bacterial metabolite. It is a tertiary alcohol, a tricarboxylic acid amide, an oxo carboxylic acid and a tricarboxylic acid. It derives from a citric acid. It is a conjugate acid of a staphyloferrin B(2-).",263.0,-7.5,"InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1",(2S)-2-[2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-oxoethyl]-4-[2-[(4-carboxy-4-oxobutanoyl)amino]ethylamino]-2-hydroxy-4-oxobutanoic acid,[C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C@][Branch1][P][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
132274131,CC([CH2-])C(=O)[CH2-].CC([CH2-])C(=O)[CH2-].[NH4+].[NH4+].O.O.[Ti+2],"The molecule is a bisammonium salt of a titanium coordination entity in which the titanium central atom is coordinated to two 2-methyl-3-oxobutane-1,4-diyl bidentate ligands and two hydroxy groups. It is a titanium coordination entity and an ammonium salt.",38.1,,"InChI=1S/2C5H8O.2H3N.2H2O.Ti/c2*1-4(2)5(3)6;;;;;/h2*4H,1,3H2,2H3;2*1H3;2*1H2;/q2*-2;;;;;+2/p+2",diazanium;3-methanidylbutan-2-one;titanium(2+);dihydrate,[C][C][Branch1][C][CH2-1][C][=Branch1][C][=O][CH2-1].[C][C][Branch1][C][CH2-1][C][=Branch1][C][=O][CH2-1].[NH4+1].[NH4+1].[O].[O].[Ti+2]
61460,O.O.O.O.O.O.O.O[As](=O)([O-])[O-].[Na+].[Na+],The molecule is a hydrate that is the heptahydrate form of disodium hydrogen arsenate. It has a role as a poison. It contains a disodium hydrogenarsenate.,90.4,,"InChI=1S/AsH3O4.2Na.7H2O/c2-1(3,4)5;;;;;;;;;/h(H3,2,3,4,5);;;7*1H2/q;2*+1;;;;;;;/p-2",disodium;hydrogen arsorate;heptahydrate,[O].[O].[O].[O].[O].[O].[O].[O][As][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1]
442153,CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C,"The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has a role as a metabolite. It is a member of phenols, a trihydroxyflavanone and a member of 4'-hydroxyflavanones.",87.0,6.2,"InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1","(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one",[C][C][=Branch2][Ring2][=C][=C][C][C][=C][C][=Branch1][S][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][C][=C][Branch1][C][C][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O][C]
650,CC(=O)C(=O)C,The molecule is an alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite.,34.1,-1.3,InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,"butane-2,3-dione",[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C]
126456439,C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])N)[O-])[O-])/CCO.[Fe+3],The molecule is an Fe(III)-complexed hydroxamate siderophore with formula C33H51FeN6O12 that is secreted by several fungi and bacteria. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen B(3-).,281.0,,"InChI=1S/C33H51N6O12.Fe/c1-22(10-16-40)19-28(42)37(48)13-4-7-25(34)33(47)51-18-12-24(3)21-30(44)39(50)15-6-9-27-32(46)35-26(31(45)36-27)8-5-14-38(49)29(43)20-23(2)11-17-41;/h19-21,25-27,40-41H,4-18,34H2,1-3H3,(H,35,46)(H,36,45);/q-3;+3/b22-19+,23-20+,24-21+;/t25-,26-,27-;/m0./s1","[(E)-5-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] (2S)-2-amino-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate;iron(3+)",
86355,CN1C(=C(C=N1)C2=NN(N=N2)C)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC,"The molecule is an N-sulfonylurea that is urea in which a nitrogen attached to one of the nitrogens has been replaced by a 4,6-dipyrimidin-2-yl group while a hydrogen attached to the other urea nitrogen has been replaced by a [1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazol-5-yl]sulfonyl group. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of broad-leaved and sedge weeds in paddy fields and other aquatic situations. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is an aromatic ether, a biaryl, a N-sulfonylurea, a member of tetrazoles and a pyrazole pesticide.",189.0,0.3,"InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)","1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-methyl-4-(2-methyltetrazol-5-yl)pyrazol-3-yl]sulfonylurea",[C][N][C][=Branch2][Ring1][C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=N][N][Branch1][Branch1][N][=N][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][O][C]
5281421,CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO,"The molecule is a germacrane sesquiterpenoid laactone obtained by formal condensation of the carboxy group of isobutyric acid with the secondary hydroxy group of trihydroxygermaeranolide. It has a role as a protein synthesis inhibitor, an antineoplastic agent and a plant metabolite. It is a sesquiterpene lactone, an olefinic compound, a primary alcohol, a diol and a germacrane sesquiterpenoid.",93.1,1.0,"InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1","[(3aR,4S,6Z,10Z,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate",[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][/C][=Branch2][Ring1][=Branch2][=C][/C][C][/C][=Branch1][P][=C][/C@@H1][C@@H1][Ring1][#Branch2][C][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][/C][O][/C][O]
11103,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O,The molecule is a dicarboxylic acid that is protoporphyrin in which the vinyl groups at positions 7 and 12 are replaced by 1-hydroxyethyl groups. It has a role as a photosensitizing agent. It is a member of protoporphyrins and a dicarboxylic acid. It derives from a protoporphyrin.,172.0,2.1,"InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)","3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid",[C][C][=C][Branch2][=Branch1][N][C][=C][C][=N][C][=Branch2][Branch1][Branch1][=C][C][=N][C][=Branch2][Ring1][#C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][S][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][C][C][Branch1][C][C][O][C][C][=Branch1][N][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][=Branch1][=C][Ring2][Ring1][=C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O]
6321,C(C(CS(=O)(=O)O)S)S,The molecule is an alkanesulfonic acid that is propane-1-sulfonic acid substituted by sulfanyl groups at positions 2 and 3. It is an alkanesulfonic acid and a dithiol.,64.8,-0.2,"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)","2,3-bis(sulfanyl)propane-1-sulfonic acid",[C][Branch1][=C][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][S][S]
5319493,COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O,"The molecule is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 3, 4 and 4' and a methoxy group at position 2'. Isolated from Caesalpinia sappan, it exhibits neuroprotective and cytoprotective activity. It has a role as a metabolite, an antioxidant, an anti-inflammatory agent and an anti-allergic agent. It is a member of chalcones, a member of catechols and a monomethoxybenzene. It derives from a trans-chalcone.",87.0,2.6,"InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+","(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one",[C][O][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
24848419,C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F,"The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of pitavastatin, obtained by deprotonation of the carboxy group. It is a conjugate base of a pitavastatin.",93.5,4.2,"InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/p-1/b12-11+/t18-,19-/m1/s1","(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate",[C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Branch1][=C][Ring1][#Branch2][/C][=C][/C@H1][Branch1][N][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F]
131801242,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)[O-])O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O)O,The molecule is a polyanionic polymer obtained by deprotonation of the carboxy groups of alpha-D-galacturonosyl-[(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n; major species at pH 7.3. It is a carbohydrate acid anion and a polyanionic polymer.,288.0,-4.0,"InChI=1S/C18H28O17/c1-2-3(19)5(21)12(35-17-9(25)4(20)6(22)11(34-17)14(26)27)18(31-2)33-10-7(23)8(24)16(30)32-13(10)15(28)29/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29)/p-2/t2-,3-,4-,5+,6+,7+,8+,9+,10+,11-,12+,13-,16-,17+,18-/m0/s1","(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxylato-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate",[C][C@H1][C@@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@H1][Branch2][Ring1][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@H1][Branch1][#Branch2][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O][C@@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O][O]
10210,C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)O,The molecule is a dicarboxylic acid. It is a conjugate acid of a diphenate(1-). It derives from a hydride of a biphenyl.,74.6,2.1,"InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)",2-(2-carboxyphenyl)benzoic acid,[C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
445091,CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C,"The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of p-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) alpha-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment. It has a role as a retinoic acid receptor alpha antagonist. It is a member of quinolines, a member of benzoic acids and a secondary carboxamide.",79.3,5.7,"InChI=1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)","4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid",[C][C][Branch2][Branch1][Branch1][C][C][=C][Branch2][Ring1][P][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C]
135884483,C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O,The molecule is trianion of inosine 5'-triphosphate arising from deprotonation of three of the four free OH groups of the triphosphate. It has a role as a human metabolite. It is a conjugate base of an ITP.,277.0,-5.4,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1","[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate",[C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][N][=C][N][Ring1][Branch2][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O-1][O][O]
5312785,C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCO,The molecule is the omega-hydroxy fatty acid obtained by hydroxylation at position 26 of hexacosanoic acid. It has a role as a metabolite. It is an omega-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 26-hydroxyhexacosanoate.,57.5,9.6,"InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29)",26-hydroxyhexacosanoic acid,[C][Branch2][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][O]
379,CCCCCCCC(=O)O,"The molecule is a straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid. It has a role as an antibacterial agent, a human metabolite and an Escherichia coli metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an octanoate.",37.3,3.0,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",octanoic acid,[C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
86289243,CCCCCCCC/C=C\\CCCCCCCCOCC(=O)COP(=O)(O)O,The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as oleyl It is a conjugate acid of a 1-oleylglycerone 3-phosphate(2-).,93.1,6.0,"InChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h9-10H,2-8,11-20H2,1H3,(H2,23,24,25)/b10-9-",[3-[(Z)-octadec-9-enoxy]-2-oxopropyl] dihydrogen phosphate,
40490688,CCCCC[C@H]([C@@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O,"The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate.",80.6,4.9,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-/t18-,19-/m1/s1","(5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosa-5,8,11-trienoate",
11434515,C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5,"The molecule is a carboxylic ester obtained by formal condensation between the carboxy group of 2-hydroxy(di-2-thienyl)acetic acid and the hydroxy group of N-(3-phenoxypropyl)-3-quinuclidinol. Used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent and a muscarinic antagonist. It is a quaternary ammonium ion, a carboxylic ester, a member of thiophenes and an aromatic ether. It derives from a 3-quinuclidinol.",112.0,4.7,"InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1","[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate",[C][C][N+1][Branch2][Ring2][Branch1][C][C][C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
126,C1=CC(=CC=C1C=O)O,"The molecule is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as a plant metabolite, a mouse metabolite and an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor.",37.3,1.4,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",4-hydroxybenzaldehyde,[C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][=O][O]
51371330,CC(=O)OC1=CC2=C(S1)CCN(C2)[C@@H](C3=CC=CC=C3F)C(=O)C4CC4,"The molecule is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (S)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is a conjugate base of a (S)-prasugrel(1+). It is an enantiomer of a (R)-prasugrel.",74.8,3.6,"InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/t19-/m0/s1","[5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate",[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch1][Ring2][C][Ring1][#Branch1][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][C][C][Ring1][Ring1]
14105084,C(C[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@@H]([C@H](N2)[C@@H](CN)O)C(=O)O)CO)OC(=O)N)O)N)CN,"The molecule is any delta-amino acid obtained by the formal hydrolysis of the lactam group of a streptothricin. It is a delta-amino acid, a N-glycosyl compound, a member of guanidines, a carbamate ester and a carboxamide.",303.0,-8.2,"InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1","(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-[[(2R,3R,4S,5R,6R)-5-carbamoyloxy-3-[[(3S)-3,6-diaminohexanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5-dihydro-1H-imidazole-4-carboxylic acid",[C][Branch2][Branch1][=C][C][C@@H1][Branch2][Branch1][Branch2][C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch2][Ring2][N][C@H1][Branch2][Ring2][C][C@H1][Branch2][Ring1][N][O][C@H1][Ring1][=Branch1][N][C][=N][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][N][Ring1][Branch1][C@@H1][Branch1][Ring1][C][N][O][C][=Branch1][C][=O][O][C][O][O][C][=Branch1][C][=O][N][O][N][C][N]
10176675,C1=CC(=CC=C1NC(=O)CCN)[N+](=O)[O-],"The molecule is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the amino group of 4-nitroaniline. It is a beta-alanine derivative, a monocarboxylic acid amide and a C-nitro compound. It derives from a 4-nitroaniline.",101.0,1.2,"InChI=1S/C9H11N3O3/c10-6-5-9(13)11-7-1-3-8(4-2-7)12(14)15/h1-4H,5-6,10H2,(H,11,13)",3-amino-N-(4-nitrophenyl)propanamide,[C][=C][C][=Branch1][=C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][N+1][=Branch1][C][=O][O-1]
71581186,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA.",400.0,3.8,"InChI=1S/C47H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4-7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",
24744,CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,"The molecule is a carbamate ester that is (3-methylphenyl)carbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(methoxycarbonyl)amino]phenyl group. It has a role as an environmental contaminant, a xenobiotic and a herbicide.",76.7,3.6,"InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)",[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate,[C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C]
583776,C1=CC=C(C(=C1)CC(=O)O)N,The molecule is a member of the class of phenylacetic acids that is phenylacetic acid which carries an amino group at position 2 of the phenyl ring. A fungal metabolite produced by Colletotrichum gloeosporioides. It has a role as a fungal metabolite. It is a substituted aniline and a member of phenylacetic acids.,63.3,0.7,"InChI=1S/C8H9NO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5,9H2,(H,10,11)",2-(2-aminophenyl)acetic acid,[C][=C][C][=C][Branch1][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][N]
122198194,C(CCN)C[C@@H](C(=O)[O-])[NH3+],The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a L-lysinium(1+). It is a tautomer of a L-lysine.,93.8,-2.4,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",(2S)-6-amino-2-azaniumylhexanoate,[C][Branch1][Ring2][C][C][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
545567,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,The molecule is a triglyceride having stearoyl (octadecanoyl) groups at positions 1 and 3 and a palmitoyl (hexadecanoyl) group at position 2. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite.,78.9,24.1,"InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3",(2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
16755619,CC(C)(CO)C(=O)C(=O)[O-],The molecule is a 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-dehydropantoic acid.,77.4,0.5,"InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1","4-hydroxy-3,3-dimethyl-2-oxobutanoate",[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
129011035,COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)OS(=O)(=O)O)O)O,The molecule is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-).,257.0,-2.0,"InChI=1S/C19H26O16S/c1-30-7-2-4-8(5-3-7)31-18-12(23)14(10(21)9(6-20)32-18)33-19-13(24)15(35-36(27,28)29)11(22)16(34-19)17(25)26/h2-5,9-16,18-24H,6H2,1H3,(H,25,26)(H,27,28,29)/t9-,10+,11+,12-,13-,14+,15+,16+,18-,19-/m1/s1","(2S,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Branch1][C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring1][N][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O]
126456479,C(CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O,"The molecule is an O-acyl carbohydrate obtained by the formal condensation of the 20-carboxy group of 20-hydroxy-20-oxoleukotriene B4 with the anomeric hydroxy group of beta-D-glucuronic acid. It is a leukotriene, a glucosiduronic acid, a dicarboxylic acid and an O-acyl carbohydrate. It derives from a 20-hydroxy-20-oxoleukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-).",211.0,0.8,"InChI=1S/C26H38O12/c27-17(12-7-4-5-8-13-18(28)14-10-15-19(29)30)11-6-2-1-3-9-16-20(31)37-26-23(34)21(32)22(33)24(38-26)25(35)36/h2,4-8,12-13,17-18,21-24,26-28,32-34H,1,3,9-11,14-16H2,(H,29,30)(H,35,36)/b5-4+,6-2-,12-7+,13-8-/t17-,18-,21+,22+,23-,24+,26-/m1/s1","(2S,3S,4S,5R,6S)-6-[(6Z,9R,10E,12E,14Z,16S)-19-carboxy-9,16-dihydroxynonadeca-6,10,12,14-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",
440394,C1=CC(=O)C(=N)C(=C1)C(=O)O,"The molecule is a cyclohexadienecarboxylic acid having the C=C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate.",78.2,0.2,"InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)","6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid",[C][=C][C][=Branch1][C][=O][C][=Branch1][C][=N][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
4622630,C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C,The molecule is a quaternary ammonium ion obtained by methylation of the tertiary amino function of reticuline. It derives from a reticuline.,58.9,3.0,"InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1","1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol",[C][N+1][Branch2][Ring2][#Branch1][C][C][C][=C][C][=Branch2][Ring1][=N][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O][O][C][C]
2175947,CCC1C/C(=C\\C2=CN=CC=C2)/C(=O)/C(=C/C3=CN=CC=C3)/C1,"The molecule is a cyclic ketone that is 4-ethylcyclohexanone which is substituted by pyridin-3-ylmethylene groups at positions 2 and 6. It is a potent small molecule stimulator of steroid receptor coactivators (SRCs). MCB-613 increases SRCs' interactions with other coactivators and markedly induces ER stress coupled to the generation of reactive oxygen species. Since cancer cells overexpress SRCs and rely on them for growth, MCB-613 can be used to selectively induce excessive stress in cancer cells. It has a role as a steroid receptor coactivator stimulator and an antineoplastic agent. It is a cyclic ketone, an enone and a member of pyridines.",42.8,3.7,"InChI=1S/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/b18-11+,19-12+","(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one",
24771780,C1[C@@H](NC2=CC(=O)C(=O)C=C21)C(=O)O,The molecule is the D-enantiomer of dopachrome. It is a conjugate acid of a D-dopachrome(1-). It is an enantiomer of a L-dopachrome.,83.5,-0.7,"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1","(2R)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid",[C][C@@H1][Branch2][Ring1][C][N][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][Ring1][O][C][=Branch1][C][=O][O]
135413494,C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.Cl,The molecule is the hydrochloride salt of anagrelide. It has a role as an antifibrinolytic drug and a platelet aggregation inhibitor. It contains an anagrelide.,44.7,,"InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H","6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one;hydrochloride",[C][C][=C][Branch1][O][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][N][=C][N][Ring1][N][C][C][=Branch1][C][=O][N][Ring1][=Branch1].[Cl]
72715817,CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)[NH+](C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC,"The molecule is an organic cation that is the conjugate acid of tylosin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tylosin.",240.0,1.0,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1","[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium",
53326127,CC(C)C1=C(C=C2C(=C1)[C@@H]3C[C@@H]4[C@]25CCC[C@@]4(CO[C@@H]5O3)C)O,"The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a bridged compound and a cyclic ether.",38.7,4.1,"InChI=1S/C20H26O3/c1-11(2)12-7-13-14(8-15(12)21)20-6-4-5-19(3)10-22-18(20)23-16(13)9-17(19)20/h7-8,11,16-18,21H,4-6,9-10H2,1-3H3/t16-,17-,18+,19+,20-/m0/s1","(1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol",[C][C][Branch1][C][C][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][C][C@@H1][C@][Ring1][#Branch1][C][C][C][C@@][Ring1][=Branch1][Branch1][=Branch2][C][O][C@@H1][Ring1][Branch2][O][Ring1][N][C][O]
50909878,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O,The molecule is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.,365.0,-8.4,"InChI=1S/C23H43O22P/c1-6-11(28)19(17(34)22(40-6)43-10(5-39-46(36,37)38)12(29)7(27)2-24)44-23-18(35)20(14(31)9(4-26)42-23)45-21-16(33)15(32)13(30)8(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22-,23+/m0/s1","[(2R,3S,4S)-2-[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4,5-trihydroxypentyl] dihydrogen phosphate",[C][C@H1][C@@H1][Branch2][#Branch1][Ring2][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][O][C@@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
5460049,C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O,The molecule is a hexuronic acid that results from hydrolytic ring cleavage of the hemiacetal group of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid with subsequent tautomerisation of the resulting enol to the corresponding ketone. It is a hexuronic acid and an aldehyde. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucuronate.,112.0,-2.1,"InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1","(4S,5R)-4,5-dihydroxy-2,6-dioxohexanoic acid",[C][Branch1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][=O][O][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
25202620,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O)O,The molecule is a nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-alpha-D-glucuronic acid.,317.0,-5.9,"InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1","(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch2][Branch1][#Branch1][C@@H1][Branch2][Branch1][C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O][O]
534994,CC(=CCCC1(C(O1)C=O)C)C,The molecule is an epoxide resulting from the formal epoxidation of the double bond between positions 2 and 3 of geranial. It is an aldehyde and an epoxide. It derives from a geranial.,29.6,2.0,"InChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3",3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde,[C][C][=Branch1][S][=C][C][C][C][Branch1][=Branch2][C][Branch1][Ring2][O][Ring1][Ring1][C][=O][C][C]
6443777,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C,The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a nonaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-nonaprenylbenzoate.,57.5,17.9,"InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+","4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzoic acid",[C][C][=Branch2][#Branch1][Branch1][=C][C][C][/C][=Branch2][=Branch1][=N][=C][/C][C][/C][=Branch2][=Branch1][Branch1][=C][/C][C][/C][=Branch2][Branch1][=N][=C][/C][C][/C][=Branch2][Branch1][Branch1][=C][/C][C][/C][=Branch2][Ring2][=N][=C][/C][C][/C][=Branch2][Ring2][Branch1][=C][/C][C][/C][=Branch2][Ring1][=N][=C][/C][C][/C][=Branch2][Ring1][Branch1][=C][/C][C][=C][Branch1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][/C][/C][/C][/C][/C][/C][/C][/C][C]
25202158,COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)O)OC)OC,"The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions and a hydroxy group at position 7. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a dalnigrein(1-).",83.4,2.7,"InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3","7-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one",[C][O][C][=C][C][=Branch2][Ring1][P][=C][Branch2][Ring1][O][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][O][O][C][O][C]
439232,CC(=O)N[C@@H](CCCN)C(=O)O,"The molecule is an N(2)-acyl-L-ornithine where the acyl group is specified to be acetyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an acetyl-L-ornithine and a N2-acyl-L-ornithine. It is a tautomer of a N(2)-acetyl-L-ornithine zwitterion.",92.4,-4.8,"InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",(2S)-2-acetamido-5-aminopentanoic acid,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][O]
160614,C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4,"The molecule is a quinolizidine alkaloid obtained by formal dehydrogenation at the 5,6-position of sparteine. It is a metabolite of sparteine found in human urine and plasma. It has a role as a human xenobiotic metabolite. It is a quinolizidine alkaloid, a tertiary amino compound and an organic heterotetracyclic compound. It derives from a sparteine.",6.5,2.5,"InChI=1S/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h5,12-13,15H,1-4,6-11H2/t12-,13-,15-/m0/s1","(1S,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-ene",[C][C][C][N][C][C@@H1][C][C@H1][Branch1][#Branch1][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][N][C][Ring1][Branch2][=C][C][C][C][Ring1][=Branch1]
439403,C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O,"The molecule is a hydroxyquinoline that is kynurenic acid in which the hydrogens at positions 7 and 8 are replaced by hydroxy groups. It is a quinolinemonocarboxylic acid and a hydroxyquinoline. It derives from a kynurenic acid. It is a conjugate acid of a 7,8-dihydroxykynurenate.",107.0,0.6,"InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)","7,8-dihydroxy-4-oxo-1H-quinoline-2-carboxylic acid",[C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][Ring1][#Branch1][C][=Branch1][C][=O][O][O][O]
40839,CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O,"The molecule is a vinca alkaloid, a methyl ester, an organic heterotetracyclic compound, an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and a primary carboxamide. It has a role as an antineoplastic agent. It derives from a vincaleukoblastine.",165.0,2.7,"InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1","methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate",[C][C][C@@][Branch2][Branch2][Branch1][C][C@@H1][C][C@@][Branch2][Ring1][O][C][=C][Branch1][N][C][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][Branch2][Branch1][O][C][=C][Branch2][Branch1][Ring2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][C][C][N][C@H1][Ring1][Branch1][C@@][Branch1][=Branch1][C][=C][C][Ring1][=Branch1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@][Branch1][Branch2][C@@H1][Ring1][N][N][Ring1][S][C][Branch1][=Branch1][C][=Branch1][C][=O][N][O][O][C][C][O][C][C][=Branch1][C][=O][O][C][O]
376,CC(=O)CC(CC(=O)O)O,The molecule is a 5-oxo monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It derives from a hexanoic acid. It is a conjugate acid of a 3-hydroxy-5-oxohexanoate.,74.6,-1.2,"InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)",3-hydroxy-5-oxohexanoic acid,[C][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O]
24900164,CC(=C[C@H]1[C@]2(C=C3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C,"The molecule is an indole alkaloid isolated from a marine-derived fungal strain Aspergillus sydowii PFW1-13 and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an azaspiro compound, an indole alkaloid, an aromatic ether and a member of indolones.",79.0,1.8,"InChI=1S/C22H23N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-11,16,18H,4-5,8H2,1-3H3,(H,23,28)/t16-,18-,22-/m0/s1","(5S,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-1H-indole]-2,2',8-trione",[C][C][=Branch2][Ring2][#C][=C][C@H1][C@][Branch2][Ring1][Branch1][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O][C][=C][Branch1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][N][C][Ring2][Ring1][#Branch1][=O][C]
5460898,CC(C)C[C@H](C(=O)[O-])N,The molecule is the D-enantiomer of leucinate. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate base of a D-leucine. It is an enantiomer of a L-leucinate.,66.2,-0.9,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1",(2R)-2-amino-4-methylpentanoate,[C][C][Branch1][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N]
118796897,CC1C(NC2=CC=CC=C2C1=O)C=O,"The molecule is an amino aldehyde that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 3, and 4 by formyl, methyl, and oxo groups, respectively. It is an aromatic ketone, a cyclic ketone, a member of quinolines and an amino aldehyde.",46.2,1.5,"InChI=1S/C11H11NO2/c1-7-10(6-13)12-9-5-3-2-4-8(9)11(7)14/h2-7,10,12H,1H3","3-methyl-4-oxo-2,3-dihydro-1H-quinoline-2-carbaldehyde",[C][C][C][Branch1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=O]
442630,C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C,The molecule is an alkaloid that forms a major component of the papaya leaves and has been shown to exhibit cardiovascular effects. It has a role as a plant metabolite and a cardiovascular drug. It is an alkaloid and a macrodiolide.,76.7,6.3,"InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1","(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione",[C][C@H1][C@@H1][C][C][C@H1][Branch1][Ring2][N][Ring1][=Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring2][Ring1][=N][N][C@H1][Ring1][S][C]
7567127,C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O,The molecule is a deosygulose that is beta-D-gulopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.,90.2,-2.1,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4-,5-,6-/m1/s1","(2R,3R,4R,5R,6R)-6-methyloxane-2,3,4,5-tetrol",[C][C@@H1][C@@H1][Branch1][S][C@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O]
11476460,CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)COP(=O)(O)O)F,"The molecule is a phosphate monoester resulting from the formal condensation of equimolar amounts of phosphoric acid with the hydroxy group of tedizolid. It is a prodrug of tedizolid, used for the treatment of acute bacterial skin infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antimicrobial agent, a protein synthesis inhibitor and a prodrug. It is a carbamate ester, an organofluorine compound, an oxazolidinone, a member of pyridines, a member of tetrazoles and a phosphate monoester.",153.0,0.3,"InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1","[(5R)-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate",[C][N][N][=C][Branch1][Branch1][N][=N][Ring1][Branch1][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][=Branch1][O][C][Ring1][Branch1][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][F]
25058191,[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Ti],The molecule is a bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titanonocenes. It is a bis(eta(5)-cyclopentadienyl)metal(II) and a member of titanocenes.,0.0,,InChI=1S/2C5H5.Ti/c2*1-2-4-5-3-1;/h2*1-5H;/q-5;-1;,"cyclopenta-1,3-diene;cyclopentane;titanium",[CH1-1][CH1-1][CH1-1][CH1-1][CH1-1][Ring1][Branch1].[CH1-1][C][=C][C][=C][Ring1][Branch1].[Ti]
70698315,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O,"The molecule is a branched amino nonasaccharide comprised of a chain of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues, linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) respectively an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit and an alpha-D-mannose residue, and to the beta-D-mannose residue is linked another alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It is an amino nonasaccharide and a glucosamine oligosaccharide.",761.0,-17.5,"InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-58-49(38(83)29(74)18(7-65)97-58)106-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)11-91-53-42(87)46(30(75)21(99-53)10-90-52-39(84)34(79)25(70)14(3-61)93-52)103-57-48(37(82)28(73)17(6-64)96-57)105-54-40(85)35(80)26(71)15(4-62)94-54/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56+,57-,58-/m1/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=C][Ring2][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch2][N][O][C@H1][Branch2][N][=Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch2][O][Ring2][C@H1][Branch2][Branch2][Branch1][C@@H1][Branch2][#Branch1][S][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][#Branch1][C][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][N][C][=Branch1][C][=O][C][O]
73466,C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O,"The molecule is an iridoid monoterpenoid that is 1,4a,7,7a-tetrahydrocyclopenta[c]pyran substituted by a beta-D-glucopyranosyloxy group at position 1, a carboxylic acid group at position 4, and at position 7 by a hydroxy and hydroxymethyl groups respectively (the 1S,4aS,7R,7aS diastereomer). It has a role as a metabolite and an anti-inflammatory agent. It is a cyclopentapyran, a monocarboxylic acid, an iridoid monoterpenoid, a beta-D-glucoside and a monosaccharide derivative.",186.0,-3.1,"InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1","(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid",[C][=C][C@@][Branch2][Ring2][=Branch2][C@@H1][C@H1][Ring1][Branch1][C][=Branch2][Ring1][N][=C][O][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][=Branch1][C][=O][O][Branch1][Ring1][C][O][O]
53356716,C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(C=CC(=C2)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)C=C6C1=NC(=O)NC6=O)O)O)O,"The molecule is 8-OH adenylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and an adenosine 5'-monophosphate.",523.0,-6.8,"InChI=1S/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H,44,52)(H,45,58)(H,53,54)(H,60,61)(H,62,63)(H,65,66)(H,67,68)(H2,40,41,42)(H,47,59,64)/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/m0/s1","(2S)-2-[[(4S)-4-[[(2S)-2-[[(2R,3S,4S)-5-[8-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,4-dioxopyrimido[4,5-b]quinolin-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl]oxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid",[C][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch2][#Branch1][Branch1][C@H1][Branch2][=Branch1][S][C@H1][Branch2][=Branch1][O][C][N][C][=C][Branch2][Branch1][Ring2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][C][=C][C][Ring2][Ring1][P][=N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][O]
10089677,C1=CN=C(C2=C1NC(=N2)N)C3=CC(=C(N3)Br)Br,"The molecule is an imidazopyridine that is 1H-imidazo[4,5-c]pyridin-2-amine substituted by a 4,5-dibromo-1H-pyrrol-2-yl group at position 4. It is an alkaloid isolated from a marine sponge Agelas nakamurai and acts as an inhibitor of the matrix metalloproteinases, the key enzymes involved in tumour growth, migration, angiogenesis, invasion and metastasis. It has a role as a metabolite, a matrix metalloproteinase inhibitor, an antineoplastic agent and an angiogenesis inhibitor. It is an imidazopyridine, a member of pyrroles, an organobromine compound, an alkaloid and an aromatic amine.",83.4,2.3,"InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)","4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amine",[C][=C][N][=C][Branch1][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][Ring2][=N][Ring1][Branch1][N][C][=C][C][=Branch1][Branch2][=C][Branch1][Ring2][N][Ring1][Branch1][Br][Br]
70679087,CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O,The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.,128.0,17.3,"InChI=1S/C50H103N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-36-39-42-49(54)51-47(45-59-60(56,57)58-44-43-52(4,5)6)50(55)48(53)41-38-35-32-30-29-31-34-37-40-46(2)3/h46-48,50,53,55H,7-45H2,1-6H3,(H-,51,54,56,57)/t47-,48+,50-/m0/s1","[(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(octacosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O]
6433141,CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2.Cl,"The molecule is the hydrochloride salt of cinanserin. It is an inhibitor of 3C-like proteinase of severe acute respiratory syndrome coronavirus (SARS-Cov) and reduces virus replication in vitro. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It contains a cinanserin(1+).",57.6,,"InChI=1S/C20H24N2OS.ClH/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H/b14-13+;",(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride,[C][N][Branch1][C][C][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl]
119058198,CCCCC[C@@H]1[C@@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO,"The molecule is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate.",79.3,4.3,"InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/b7-5-,8-6-,13-11+/t17-,18-,19+/m1/s1","(5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,10-trienoic acid",
185639,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO,The molecule is an ultra-long-chain primary fatty alcohol that is tetratriacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It has a role as a plant metabolite.,20.2,17.0,"InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3",tetratriacontan-1-ol,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
4277439,CC(C)(C(=O)[O-])O,"The molecule is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxyisobutyric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from an isobutyrate. It is a conjugate base of a 2-hydroxyisobutyric acid.",60.4,0.4,"InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1",2-hydroxy-2-methylpropanoate,[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
6431015,C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C,"The molecule is a sesquiterpene that is cedrane which has a double bond between positions 8 and 9. It has a role as a metabolite. It is a sesquiterpene, a bridged compound and a polycyclic olefin. It derives from a hydride of a cedrane.",0.0,4.6,"InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1","(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene",[C][C@@H1][C][C][C@@H1][C@][Ring1][Branch1][C][C][=C][Branch1][=C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Branch2][Branch1][C][C][C][C]
53792010,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C=O)O)O,The molecule is a pyrimidine nucleoside that is uridine in which the 5'-hydroxy group has been oxidised to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a pyrimidine nucleoside and an aldehyde.,116.0,-1.8,"InChI=1S/C9H10N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-4,6-8,14-15H,(H,10,13,16)/t4-,6-,7-,8-/m1/s1","(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbaldehyde",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][=O][O][O]
38081,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,"The molecule is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a 2-methyl-3-(trifluoromethyl)phenylamino group. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine (usually as the meglumine salt) for treatment of horses, cattle and pigs. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organofluorine compound. It derives from a nicotinic acid. It is a conjugate acid of a flunixin(1-).",62.2,4.1,"InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)",2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid,[C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][#Branch1][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F]
25245840,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-],"The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an all-cis-octadeca-6,9,12,15-tetraenoic acid.",40.1,5.9,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-,13-12-","(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate",
11363,CC(=O)C(=O)C1=CC=CC=C1,The molecule is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has a role as a plant metabolite. It is an alpha-diketone and an aromatic ketone. It derives from a hydride of a propylbenzene.,34.1,1.7,"InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3","1-phenylpropane-1,2-dione",[C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
70788998,C1=C(C=C(C(=C1[N+](=O)[O-])N[C@@H](CCC(=O)N)C(=O)O)[N+](=O)[O-])[N+](=O)[O-],"The molecule is an L-alpha-amino acid that is L-glutamine substituted at the alpha-nitrogen by a 2,4,6-trinitrophenyl group. It has a role as an epitope. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative and a C-nitro compound. It contains a 2,4,6-trinitrophenyl group.",230.0,0.8,"InChI=1S/C11H11N5O9/c12-9(17)2-1-6(11(18)19)13-10-7(15(22)23)3-5(14(20)21)4-8(10)16(24)25/h3-4,6,13H,1-2H2,(H2,12,17)(H,18,19)/t6-/m0/s1","(2S)-5-amino-5-oxo-2-(2,4,6-trinitroanilino)pentanoic acid",[C][=C][Branch2][Ring2][=Branch1][C][=C][Branch2][Ring1][N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1]
53477563,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a polyprenyl phospho oligosaccharide that is a trisaccharide consisting of one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of an alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-).",351.0,12.1,"InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1","[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate",
5317750,COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O,"The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 7 and 4'. It has been isolated from the mycelia of the fungus Cordyceps sinensis. It has a role as a plant metabolite, a phytoestrogen and a fungal metabolite. It is a methoxyisoflavone and a 7-hydroxyisoflavone. It derives from an isoflavone.",76.0,2.4,"InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one,[C][O][C][=C][Branch2][Ring1][#C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][O][Ring1][Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
447568,C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)OP(=O)(O)O,The molecule is an D-arabinose 5-phosphate that is beta-D-arabinofuranose attached to a phospahte group at position 5. It derives from a beta-D-arabinofuranose.,137.0,-3.6,"InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m1/s1","[(2R,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate",[C][Branch1][P][C@@H1][C@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
92434,CC1=C(C(=CC=C1)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C,"The molecule is a methyl ester resulting from the formal condensation of the carboxy group of triflusulfuron with methanol. A proherbicide for triflusulfuron. It has a role as a proherbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a benzoate ester, a methyl ester, a N-sulfonylurea, a member of 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound. It derives from a triflusulfuron.",161.0,3.1,"InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)","methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate",[C][C][=C][Branch1][#C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][=Branch2][Ring1][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C]
71464681,C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)N,"The molecule is a tetrapeptide composed of L-glutamine, L-phenylalanine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-phenylalanine, a L-tryptophan and a L-tyrosine.",230.0,-1.2,"InChI=1S/C34H38N6O7/c35-25(14-15-30(36)42)31(43)38-27(16-20-6-2-1-3-7-20)32(44)39-28(18-22-19-37-26-9-5-4-8-24(22)26)33(45)40-29(34(46)47)17-21-10-12-23(41)13-11-21/h1-13,19,25,27-29,37,41H,14-18,35H2,(H2,36,42)(H,38,43)(H,39,44)(H,40,45)(H,46,47)/t25-,27-,28-,29-/m0/s1","(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring2][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N]
24802447,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)O,"The molecule is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively. It derives from a hexadecanoic acid and an oleic acid.",72.8,14.2,"InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-",(3-hexadecanoyloxy-2-hydroxypropyl) (Z)-octadec-9-enoate,
86289484,CC1=C2C=CC=C(C2=CC=C1)C(=O)[O-],The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-methyl-1-naphthoic acid.,40.1,3.7,"InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)/p-1",5-methylnaphthalene-1-carboxylate,[C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1]
6276,CCCCCO,"The molecule is an alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. It has a role as a plant metabolite. It is an alkyl alcohol, a primary alcohol and a pentanol.",20.2,1.6,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",pentan-1-ol,[C][C][C][C][C][O]
5243870,C[NH+]1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1,The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of ketotifen. It is a conjugate acid of a ketotifen.,49.8,3.2,"InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3/p+1","2-(1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one",[C][NH1+1][C][C][C][=Branch2][Ring1][#Branch2][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][S][C][=C][Ring1][=C][C][C][Ring2][Ring1][Branch1]
73064,C(C(CC(=O)O)N)C(=O)O,"The molecule is a 1,5-dicarboxylic acid compound having a 3-amino substituent. It has been isolated from the extracts of the algae, Chondria armata. It has a role as a marine metabolite and an algal metabolite. It derives from a glutaric acid. It is a conjugate acid of an isoglutamate(1-).",101.0,-3.9,"InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)",3-aminopentanedioic acid,[C][Branch1][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O]
5464032,C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,The molecule is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It is a conjugate acid of a gluconasturtiin(1-).,200.0,0.1,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][/S][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
440064,C[C@@H]([C@@H](C(=O)O)N)C(=O)O,The molecule is an aspartic acid derivative having a 3-methyl substituent. It is a non-proteinogenic L-alpha-amino acid and an amino dicarboxylic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(1-).,101.0,-3.3,"InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1","(2S,3S)-2-amino-3-methylbutanedioic acid",[C][C@@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O]
10257566,C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C,"The molecule is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 3-O-(beta-D-glucuronate).",137.0,4.8,"InChI=1S/C33H52O8/c1-19-10-13-23(40-31-28(36)26(34)27(35)29(41-31)30(37)38)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)39/h11-12,20,23-29,31,34-36,39H,1,6-10,13-18H2,2-5H3,(H,37,38)/b21-11+,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31-,33-/m1/s1","(2S,3S,4S,5R,6R)-6-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",
11825433,CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)O,The molecule is a 1-alkyl-sn-glycerol 3-phosphate in which the 1-alkyl group is specified as hexadecyl. It is a conjugate acid of a 1-hexadecyl-sn-glycero-3-phosphate(2-).,96.2,5.4,"InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/t19-/m1/s1",[(2R)-3-hexadecoxy-2-hydroxypropyl] dihydrogen phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
24178773,CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)OC)C)C)(C)C)C,"The molecule is a scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid, an acetate ester, an organic heteropentacyclic compound and a gamma-lactone. It derives from a 12-epi-scalarin.",61.8,6.8,"InChI=1S/C28H42O5/c1-16(29)32-21-15-20-26(4)13-8-12-25(2,3)18(26)11-14-27(20,5)19-10-9-17-22(28(19,21)6)24(31-7)33-23(17)30/h9,18-22,24H,8,10-15H2,1-7H3/t18-,19-,20+,21+,22+,24+,26-,27-,28+/m0/s1","[(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate",[C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][C@][Branch2][Branch1][C][C][C][C][C][Branch2][Ring2][#Branch1][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][#Branch2][Branch2][Ring1][O][C@H1][C@][Ring1][=C][Branch2][Ring1][Ring1][C@H1][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][O][C][C][C][Branch1][C][C][C][C]
25058109,C/C(=C\\CC/C=C(/CC/C=C(/CCC=C(CO)CO)\\C)\\C)/CC/C=C(/CCC=C(CO)CO)\\C,"The molecule is a triterpenoid that is squalene substituted by four hydroxy groups. It is isolated from Rhus taitensis and has been shown to exhibit antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a triterpenoid, a tetrol and a primary alcohol. It derives from a hydride of a squalene.",80.9,6.6,"InChI=1S/C30H50O4/c1-25(13-7-15-27(3)17-9-19-29(21-31)22-32)11-5-6-12-26(2)14-8-16-28(4)18-10-20-30(23-33)24-34/h11-12,15-16,19-20,31-34H,5-10,13-14,17-18,21-24H2,1-4H3/b25-11+,26-12+,27-15+,28-16+","(6E,10E,14E,18E)-2,23-bis(hydroxymethyl)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene-1,24-diol",
50908214,C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(C=CC(=O)O5)C,"The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a butenolide and a cyclic terpene ketone.",43.4,6.6,"InChI=1S/C27H40O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h12,16-20H,7-11,13-15H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1","(5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one",[C][C@@][C][C][C@@H1][Branch2][Ring2][Ring2][C@H1][Ring1][Branch1][C][C][C@H1][C@][Ring1][=Branch2][Branch2][Ring1][#Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C@@][Branch1][#Branch2][C][=C][C][=Branch1][C][=O][O][Ring1][=Branch1][C]
5282452,C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F,"The molecule is a dihydroxy monocarboxylic acid that is (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid in which the two hydroxy groups are located at positions 3 and 5 (the 3R,5S-stereoisomer). Used as its calcium salt for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a member of quinolines, a dihydroxy monocarboxylic acid, a member of cyclopropanes, a statin (synthetic) and a member of monofluorobenzenes. It is a conjugate acid of a pitavastatin(1-).",90.6,3.5,"InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1","(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid",[C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Branch1][=C][Ring1][#Branch2][/C][=C][/C@H1][Branch1][N][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F]
126843487,C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)O)C,"The molecule is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxocholoyl-CoA(4-).",447.0,-2.3,"InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanethioate",[C][C@H1][Branch2][#Branch1][=C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][O][O][C]
45266877,CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(OC2=O)(C)C,The molecule is a butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.,78.0,2.2,"InChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)19-13(11)15/h4-7,11H,8-9H2,1-3H3","(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][Branch1][=Branch1][O][C][Ring1][Branch1][=O][Branch1][C][C][C]
449688,C[N+](C)([11CH3])CCO,The molecule is a choline in which one of the methyl carbons is replaced by an (11)C isotope. An intravenous radioactive diagnostic agent used (in the form of its chloride salt) as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive imaging agent and a radioactive tracer. It is a member of cholines and an (11)C-modified compound.,20.2,-0.4,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/i1-1",2-hydroxyethyl-dimethyl-(111C)methylazanium,[C][N+1][Branch1][C][C][Branch1][C][11CH3][C][C][O]
5328,CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N,"The molecule is a sulfonamide consisting of a 1,3,4-thiadiazole nucleus with a methyl substituent at C-5 and a 4-aminobenzenesulfonamido group at C-2. It has a role as an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antiinfective agent and a drug allergen. It is a sulfonamide, a member of thiadiazoles and a sulfonamide antibiotic.",135.0,0.5,"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)","4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide",[C][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]
91855781,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O,"The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc.",278.0,-5.8,"InChI=1S/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12+,13+,14-,15-,16-,17+,18+,19+,20+/m1/s1","N-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
40488288,CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\\CCCC(=O)[O-])O,"The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B2.",77.4,3.9,"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-/m0/s1","(Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate",
244285,CCC(=O)OC1=CC=CC(=C1)O,The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of propionic acid with one of the phenol groups of resorcinol. It is a carboxylic ester and a member of phenols. It derives from a resorcinol and a propionic acid.,46.5,1.8,"InChI=1S/C9H10O3/c1-2-9(11)12-8-5-3-4-7(10)6-8/h3-6,10H,2H2,1H3",(3-hydroxyphenyl) propanoate,[C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O]
50909829,C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)O)O)O,"The molecule is an oxonium betaine that is the conjugate base of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is a conjugate acid of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-).",280.0,,"InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1","(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate",[C][=C][C][=Branch2][=Branch1][#C][=C][Branch2][=Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=O+1][C][=C][C][=Branch2][Branch1][=N][=C][C][=Branch2][Branch1][#Branch1][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O][O][O][O]
5283960,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C,"The molecule is an oxo-5beta-cholanic acid in which two oxo substituents are located at positions 3 and 12 together with a hydroxy substituent at position 7beta. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 3-oxo-5beta-steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a 7beta-hydroxy-3,12-dioxo-5beta-cholanate.",91.7,2.8,"InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-19,22,26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19+,22+,23+,24-/m1/s1","(4R)-4-[(5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][S][C][=Branch1][C][=O][C][C@H1][C@H1][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][O][C]
104794,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC,"The molecule is an aza-steroid that is 3-O-methyl-17beta-estradiol in which the 17beta-hydroxy group is replaced by a 6-(maleimid-1-yl)hexylamino group. An inibitor of phospholipase C. It has a role as an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is an aza-steroid, a member of maleimides and an aromatic ether. It derives from a 17beta-estradiol.",58.6,4.0,"InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1","1-[6-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione",[C][C@][C][C][C@H1][C@H1][Branch2][Ring1][O][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][C][C][C][=C][Ring2][Ring1][Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C]
228491,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C,The molecule is the 3beta-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3beta-hydroxy steroid.,37.3,4.9,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1","1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone",[C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
30231,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O,"The molecule is a member of the dihydrochalcones that is 3,2',4',6'-tetrahydroxy-4-methoxydihydrochalcone attached to a neohesperidosyl residue at position 4' via glycosidic linkage. It is found in sweet orange. It has a role as an environmental contaminant, a xenobiotic, a plant metabolite and a sweetening agent. It is a neohesperidoside, a disaccharide derivative and a member of dihydrochalcones.",245.0,-0.3,"InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1","1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one",[C][C@H1][C@@H1][Branch2][=Branch1][=C][C@H1][Branch2][=Branch1][=Branch2][C@H1][Branch2][=Branch1][Ring2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][#Branch1][C@@H1][Branch2][Branch1][C][C@H1][Branch2][Ring2][N][O][C@H1][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][S][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O][C][O][O][O][O][O][O]
50901029,CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)OC(=O)CCCCCCCCCCC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4O)OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)C)C)C,"The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative and a dodecanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.",280.0,15.8,"InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+/m1/s1","[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-dodecanoyloxy-4-hydroxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch2][=Branch2][=C][O][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][#Branch1][N][O][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][O][C@@H1][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][C@H1][Branch1][Branch1][O][Ring2][Ring1][Branch1][C@H1][Branch1][N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][#Branch1][C][O][O][C][C][C][C][C][C][C][C]
118796909,C[C@@H]([C@H]1C(=O)NC(=[NH2+])O1)C2=CNC3=CC=CC=C32,The molecule is an organic cation obtained by protonation at position 3 in the oxazole ring of N-demethylindolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a N-demethylindolmycin.,79.7,2.1,"InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/p+1/t7-,11+/m1/s1","[(5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-4-oxo-1,3-oxazolidin-2-ylidene]azanium",[C][C@@H1][Branch1][=C][C@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][O][Ring1][#Branch1][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
16114919,C[C@H]1C[C@@H]([C@@H]2C(=O)C3=C(C=CC=C3O[C@@]2([C@H]1O)C)O)O,"The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a secondary alcohol and a member of phenols.",87.0,1.5,"InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1","(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-2,3,4,9a-tetrahydro-1H-xanthen-9-one",[C][C@H1][C][C@@H1][Branch2][Ring1][=N][C@@H1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=C][C][=C][Ring1][=Branch1][O][C@@][Ring1][O][Branch1][Branch1][C@H1][Ring1][#C][O][C][O][O]
43708,CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O,"The molecule is a cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.",251.0,-2.4,"InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1","(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",[C][N][Branch1][C][C][C][C][N][C][=Branch1][=Branch1][=N][N][=N][Ring1][Branch1][S][C][C][=C][Branch2][Ring2][C][N][C@@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][S][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
70697744,CC1=C[C@@H]2[C@H](C[C@H]1OO2)[C@@H](C)CCC=C(C)C,"The molecule is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1S,4R,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.",18.5,4.0,"InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14-12(4)8-15(13)17-16-14/h6,8,11,13-15H,5,7,9H2,1-4H3/t11-,13+,14+,15+/m0/s1","(1S,4R,7R)-5-methyl-7-[(2S)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene",[C][C][=C][C@@H1][C@H1][Branch1][=Branch2][C][C@H1][Ring1][=Branch1][O][O][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C][C][=C][Branch1][C][C][C]
126456484,CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 11-oxo-HETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11-oxo-ETE-CoA.,417.0,-0.6,"InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-9-12-15-18-29(49)19-16-13-10-8-11-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-13,15-16,18,27-28,30,34-36,40,52-53H,4-7,10,14,17,19-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b11-8-,12-9-,16-13-,18-15+/t30-,34-,35-,36+,40-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(5Z,8Z,12E,14Z)-11-oxoicosa-5,8,12,14-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
18343309,CSCCS(=O)(=O)[O-],"The molecule is an organosulfonate oxoanion that is the conjugate base of methyl-CoM, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a methyl-CoM.",90.9,-0.3,"InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1",2-methylsulfanylethanesulfonate,[C][S][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
136163229,C[C@H](C[N+]1=CNC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3,The molecule is an organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tenofovir alafenamide.,145.0,2.1,"InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H3,22,23,24,26,29)/p+1/t15-,16+,33+/m1/s1",propan-2-yl (2S)-2-[[[(2R)-1-(6-amino-7H-purin-9-ium-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate,[C][C@H1][Branch2][Ring1][C][C][N+1][=C][N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][C][P@@][=Branch1][C][=O][Branch1][S][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
70678811,CCCCCCCCCCCCCCC[C@H](C[NH3+])O,The molecule is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethylsphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethylsphinganine.,47.9,6.4,"InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3/p+1/t17-/m1/s1",[(2R)-2-hydroxyheptadecyl]azanium,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][Ring1][C][NH3+1][O]
54177449,C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C,The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is an acetamide and a dipeptide.,121.0,-0.1,"InChI=1S/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/t6-,8-/m0/s1",(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid,[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C]
57404333,C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)CCC(C(C)(C)O)O,"The molecule is a tetracyclic triterpenoid that is dammar-20-ene substituted by hydroxy groups at positions 24 and 25 and an oxo group at position 3. It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a diol, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a dammarane.",57.5,7.4,"InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25?,28+,29-,30-/m1/s1","(5R,8R,9R,10R,13R,14R,17S)-17-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",[C][C@@][C][C][C@@H1][Branch2][Ring2][Ring2][C@H1][Ring1][Branch1][C][C][C@H1][C@][Ring1][=Branch2][Branch2][Ring1][#Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C][=Branch1][C][=C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O]
12444628,CCC/C=C\\C/C=C\\CCCCCCCC1=C(C(=CC=C1)O)O,"The molecule is catechol substituted at position 3 with an (8Z,11Z)-pentadeca-8,11-dien-1-yl group. Stereoisomer of urushiol III (CHEBI:9909) which has (8E,11E) configuration. It has a role as an allergen.",40.5,7.4,"InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4-,8-7-","3-[(8Z,11Z)-pentadeca-8,11-dienyl]benzene-1,2-diol",
6347578,C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1,The molecule is a dipeptide formed from L-proline and L-alanine residues. It has a role as a metabolite. It is a tautomer of a Pro-Ala zwitterion.,78.4,-3.7,"InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1",(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid,[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1]
25244039,C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])(C)C(=O)[O-])O,The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A14.,101.0,4.4,"InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1","(1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate",[C][C@@][C][C][C@@H1][Branch2][Ring2][N][C@@][Branch2][Ring1][S][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][C@][C@H1][Ring1][=Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=C][C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][Branch1][C][C][C][=Branch1][C][=O][O-1][O]
71627264,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O,The molecule is an anthocyanidin 3-O-beta-D-sambubioside having pelargonidin as the anthocyanidin component. It has a role as a metabolite. It derives from a pelargonidin.,220.0,,"InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1","(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",[C][C@H1][Branch2][=Branch1][=Branch2][C@@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][C][C@@H1][Branch2][Ring2][=N][C@H1][Branch2][Ring2][#Branch1][O][C@H1][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][O+1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C][O][O][O][O][O][O]
52926014,CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N,The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a hexadecanoic acid.,172.0,11.0,"InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m1/s1",(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
5358363,CCCC/C=C/C(=O)OCC,The molecule is the fatty acid ethyl ester of 2-heptenoic acid. It has a role as a metabolite. It derives from a 2-heptenoic acid.,26.3,2.8,"InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+",ethyl (E)-hept-2-enoate,[C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C][C]
24597,[O-][Cr](=O)(=O)[O-].[K+].[K+],The molecule is a potassium salt consisting of potassium and chromate ions in a 2:1 ratio. It has a role as a carcinogenic agent and an oxidising agent. It contains a chromate(2-).,80.3,,InChI=1S/Cr.2K.4O/q;2*+1;;;2*-1,dipotassium;dioxido(dioxo)chromium,[O-1][Cr][=Branch1][C][=O][=Branch1][C][=O][O-1].[K+1].[K+1]
71464513,C([C@@H](C(=O)[O-])[NH3+])ONC(=O)N,The molecule is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-ureido-L-serine. It is a tautomer of an O-ureido-L-serine.,132.0,-3.9,"InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1",(2S)-2-azaniumyl-3-(carbamoylamino)oxypropanoate,[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O][N][C][=Branch1][C][=O][N]
86290125,C[C@@H](C(=O)N[C@H](CCC(=O)NCCCC[C@H](C(=O)O)N)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C,"The molecule is a UDP-glycopeptide in which the glycopeptide component consists of N(6)-(N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine, joined to UDP via a glycosyl diphosphate bond. It is a conjugate acid of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-).",477.0,-9.9,"InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1","(2R)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-aminohexanoic acid",[C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C@@H1][C@H1][Branch2][Branch1][=N][C@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][N][C][=Branch1][C][=O][C]
11954140,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C[C@]34C)C,The molecule is a 2-oxo steroid that is a derivative of pregnane obtained by the loss of a methylene group. It is a 2-oxo steroid and a 20-oxo steroid.,34.1,3.5,"InChI=1S/C20H28O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-/m0/s1","(3aR,3bS,5aS,6S,8aS,8bS)-6-acetyl-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one",[C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C@][Ring1][#Branch2][Ring1][=Branch1][C][C]
5280693,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,The molecule is a polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment. It is a conjugate acid of an alpha-D-galactosyl undecaprenyl diphosphate(2-).,192.0,15.8,"InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1","[hydroxy-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate",[C][C][=Branch2][=Branch2][=Branch2][=C][C][C][/C][=Branch2][Branch2][P][=C][/C][C][/C][=Branch2][Branch2][=Branch2][=C][/C][C][/C][=Branch2][#Branch1][P][=C][/C][C][/C][=Branch2][#Branch1][=Branch2][=C][/C][C][/C][=Branch2][=Branch1][P][=C][/C][C][/C][=Branch2][=Branch1][=Branch2][=C][/C][C][/C][=Branch2][Branch1][P][=C][/C][C][/C][=Branch2][Branch1][=Branch2][=C][/C][C][/C][=Branch2][Ring2][P][=C][/C][C][/C][=Branch2][Ring2][=Branch2][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][/C][/C][/C][/C][/C][/C][/C][/C][/C][/C][C]
72193813,CCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O,The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyicosanoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyicosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyicosanoyl-CoA.,421.0,2.2,"InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29-,30-,34-,35-,36+,40-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxyicosanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O]
86583354,CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)OP(=O)(O)OCCN)O)O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,"The molecule is a lipid A derivative that consists of a linear trisaccharide phosphate comprising an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsA mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester.",890.0,10.9,"InChI=1S/C120H227N4O53P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(137)163-86(66-60-54-48-42-35-29-23-17-11-5)76-98(139)167-112-100(124-94(135)75-85(65-59-53-47-41-34-28-22-16-10-4)162-95(136)67-61-55-49-43-36-30-24-18-12-6)115(158-81-91-101(140)111(166-97(138)74-84(129)64-58-52-46-40-33-27-21-15-9-3)99(116(164-91)175-182(156,157)177-180(152,153)161-72-70-122)123-93(134)73-83(128)63-57-51-45-39-32-26-20-14-8-2)165-92(110(112)173-181(154,155)176-178(147,148)149)82-159-120(119(145)146)77-87(130)108(109(172-120)90(133)80-127)170-117-104(143)113(102(141)106(168-117)88(131)78-125)171-118-105(144)114(174-179(150,151)160-71-69-121)103(142)107(169-118)89(132)79-126/h83-92,99-118,125-133,140-144H,7-82,121-122H2,1-6H3,(H,123,134)(H,124,135)(H,145,146)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H2,147,148,149)/t83-,84-,85-,86-,87-,88+,89+,90-,91-,92-,99-,100-,101-,102-,103-,104+,105+,106-,107-,108-,109-,110-,111-,112-,113+,114+,115-,116-,117-,118-,120-/m1/s1","(2R,4R,5R,6R)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[2-aminoethoxy(hydroxy)phosphoryl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[hydroxy(phosphonooxy)phosphoryl]oxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxane-2-carboxylic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch2][#C][C][C@@H1][Branch2][=Branch2][#Branch2][O][C@@H1][Branch2][Ring1][Branch1][C@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@@][Branch2][#Branch1][=Branch1][C][C@H1][Branch2][=Branch1][S][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][C@@H1][C@H1][Branch2][Branch1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][C@@H1][C@H1][Branch2][Ring1][S][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][O][O][C][=Branch1][C][=O][O][O][C][C@@H1][C@H1][Branch2][=Branch1][=N][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring1][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
53477615,CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCCC[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N,"The molecule is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus.",693.0,-13.8,"InChI=1S/C69H112N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,13-14,35-37,39-47,54-58,69,86-87,96-98H,5,9-12,15-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1","(4S)-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-5-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-2-benzylpentanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-oxopentanoic acid",[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][N][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=C][C][C][C@H1][Branch1][Ring1][C][N][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][N]
9281,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-],The molecule is an organic chloride salt having nitro blue tetrazolium(2+) as the counterion. It contains a nitro blue tetrazolium(2+).,179.0,,"InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2",2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;dichloride,[C][O][C][=C][Branch2][Branch1][=Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=N][C][=Branch2][Ring1][Ring2][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N+1][=N][C][=Branch2][Ring1][Ring2][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl-1].[Cl-1]
5283137,CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\\CCCC(=O)O)O,"The molecule is a member of the class of thromboxanes B that is (5Z,13E)-thromboxa-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a thromboxane B2(1-).",107.0,2.4,"InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1","(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid",
131841573,C1=CC(=C(C2=C1C(=CN2)C[C@@H](C(=O)[O-])[NH3+])Cl)Cl,"The molecule is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6,7-dichloro-L-tryptophan.",83.6,0.6,"InChI=1S/C11H10Cl2N2O2/c12-7-2-1-6-5(3-8(14)11(16)17)4-15-10(6)9(7)13/h1-2,4,8,15H,3,14H2,(H,16,17)/t8-/m0/s1","(2S)-2-azaniumyl-3-(6,7-dichloro-1H-indol-3-yl)propanoate",[C][=C][C][=Branch2][Ring1][O][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][Cl][Cl]
129011085,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C,"The molecule is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a beta-D-glucuronosyl-(1->2)-glucuronic acid residue attached at position 17. It is a 3-oxo-5alpha-steroid, a steroid glucosiduronic acid and a disaccharide derivative. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-).",230.0,1.1,"InChI=1S/C31H46O14/c1-30-9-7-13(32)11-12(30)3-4-14-15-5-6-17(31(15,2)10-8-16(14)30)42-29-25(21(36)20(35)24(44-29)27(40)41)45-28-22(37)18(33)19(34)23(43-28)26(38)39/h12,14-25,28-29,33-37H,3-11H2,1-2H3,(H,38,39)(H,40,41)/t12-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25+,28-,29+,30-,31-/m0/s1","(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxy-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch2][Branch1][N][C@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][C]
87,CC(CO)C(=O)O,"The molecule is a 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine. It derives from a propionic acid. It is a conjugate acid of a 3-hydroxyisobutyrate.",57.5,-0.4,"InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)",3-hydroxy-2-methylpropanoic acid,[C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
92139,CC1=CC=C(C=C1)C(C)CCC=C(C)C,The molecule is a sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group.,0.0,5.4,"InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3",1-methyl-4-(6-methylhept-5-en-2-yl)benzene,[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C]
10237010,C(CC(=O)O)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)N,The molecule is a tripeptide composed of one L-glutamic acid and two L-cysteine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-cysteine.,161.0,-4.2,"InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1",(4S)-4-amino-5-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][N]
644065,CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,The molecule is a hydroxybutanoyl-CoA having 3-hydroxybutanoyl as the S-acyl component. It has a role as a mouse metabolite. It is a 3-hydroxyacyl-CoA and a hydroxybutanoyl-CoA. It derives from a butyryl-CoA and a 3-hydroxybutyric acid. It is a conjugate acid of a 3-hydroxybutanoyl-CoA(4-).,409.0,-5.9,"InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxybutanethioate",[C][C][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
56927861,C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,"The molecule is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (R)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate acid of a (R)-NADHX(2-).",338.0,-6.3,"InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[(2R)-5-carbamoyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",[C][C][C][=Branch2][=Branch1][=C][=C][N][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Branch1][S][C@@H1][Branch2][Branch1][O][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][O][O][C][=Branch1][C][=O][N]
3334,COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3,"The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug. It is a member of benzimidazoles, a carbamate ester and an aryl sulfide.",92.3,3.6,"InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)",methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate,[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
70679193,CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O,The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.,108.0,13.6,"InChI=1S/C42H85N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-42(46)43-40(38-50-51(47,48)49-37-36-44(4,5)6)41(45)34-31-28-25-22-20-21-24-27-30-33-39(2)3/h31,34,39-41,45H,7-30,32-33,35-38H2,1-6H3,(H-,43,46,47,48)/b34-31+/t40-,41+/m0/s1","[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][P][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O]
5288907,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O,The molecule is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.,216.0,-3.9,"InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1","(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O]
129320392,C/C=C/C=C/C=C/[C@H](C/C=C/C[NH3+])O,"The molecule is an ammonium ion resulting from the protonation of the amino group of (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol. The major species at pH 7.3. It is a conjugate acid of a (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol.",47.9,1.6,"InChI=1S/C12H19NO/c1-2-3-4-5-6-9-12(14)10-7-8-11-13/h2-9,12,14H,10-11,13H2,1H3/p+1/b3-2+,5-4+,8-7+,9-6+/t12-/m1/s1","[(2E,5S,6E,8E,10E)-5-hydroxydodeca-2,6,8,10-tetraenyl]azanium",[C][/C][=C][/C][=C][/C][=C][/C@H1][Branch1][=Branch1][C][/C][=C][/C][NH3+1][O]
8813,C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O,The molecule is an organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid. It has a role as a trypanocidal drug. It contains a pentamidinium(2+).,284.0,,"InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)",4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid,[C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N].[C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][O].[C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][O]
13586798,COC1=CC(=NC(=C1)C2=CC=CC=N2)C#N,"The molecule is a pyridine alkaloid that is 2,2'-bipyridine-6-carbonitrile substituted by a methoxy group at position 4. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a pyridine alkaloid and a nitrile. It derives from a hydride of a 2,2'-bipyridine.",58.8,1.5,"InChI=1S/C12H9N3O/c1-16-10-6-9(8-13)15-12(7-10)11-4-2-3-5-14-11/h2-7H,1H3",4-methoxy-6-pyridin-2-ylpyridine-2-carbonitrile,[C][O][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][#N]
16061104,CCCCC/C=C/C=C\\1/C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O,"The molecule is a prostaglandin A derivative that is prostaglandin A2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). It is an oxo monocarboxylic acid, a cyclic ketone and a prostaglandins A. It derives from a prostaglandin A2.",54.4,4.7,"InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1","(Z)-7-[(1R,2Z)-2-[(E)-oct-2-enylidene]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid",
3008318,CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](C2=CC=CC=C2)O,"The molecule is an N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide in which both stereocentres have R configuration. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is an enantiomer of a (1S,2S)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol.",61.8,7.4,"InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19-26/h14-16,18-19,27,29,33H,2-13,17,20-25H2,1H3,(H,30,32)/t27-,29-/m1/s1","N-[(1R,2R)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]hexadecanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
12118082,CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C,"The molecule is an organic heterotricyclic compound that is 3a,4,8,9a-tetrahydro-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione that is substituted at positions 3, 6, and 9a by hexanoyl, (1E)-prop-1-en-1-yl and methyl groups, respectively (the 3S,3aR,9aR diastereoisomer). One of the azaphilonoid pigments in extracts of Monascus pilosus-fermented rice (red-mould rice), it is a potent inhibitor of carcinogenesis measured against chemical- or UV-initiated, phorbol-promoted mouse skin tumours. It has a role as an antineoplastic agent, a PPARgamma agonist, an antilipemic drug and a fungal metabolite. It is an organic heterotricyclic compound, a gamma-lactone, an alpha,beta-unsaturated ketone and a polyketide.",69.7,3.2,"InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1","(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione",[C][C][C][C][C][C][=Branch1][C][=O][C@@H1][C@H1][C][C][=C][Branch1][N][C][O][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][C][=Branch1][C][=O][C@@][Ring1][=C][Branch1][=Branch1][O][C][Ring1][P][=O][C]
9884262,CC1=CC(=O)C2=C(C=C3C(=C2O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)O,"The molecule is a naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an antiviral agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones.",121.0,2.9,"InChI=1S/C18H10O7/c1-6-2-10(20)15-12(22)5-9-14(18(15)25-6)17(24)13-8(16(9)23)3-7(19)4-11(13)21/h2-5,19,21-22H,1H3","5,9,11-trihydroxy-2-methylnaphtho[3,2-h]chromene-4,7,12-trione",[C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][C][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=Branch2][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O][O][O]
91847513,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O)O)O)O)O,The molecule is a disaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranoside. It is a glycoside and a beta-D-glucoside.,190.0,-4.2,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10-,11?,12+/m1/s1","(3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol",[C][Branch2][Ring2][O][C@@H1][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][O][O][O][O][O]
45480615,C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@H]5[C@@H](O[C@H]([C@@H]([C@@H]5O)O)O)C)CO)O)O)O,"The molecule is a branched pentasaccharide consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->3), (1->2) and (1->4), to the the mannose residue of which is also linked (1->3) an alpha-D-abequose residue; epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.",346.0,-6.5,"InChI=1S/C30H52O22/c1-7-10(33)4-11(34)27(45-7)51-24-16(37)13(6-32)48-30(49-22-9(3)44-26(43)19(40)18(22)39)25(24)52-29-21(42)23(15(36)12(5-31)47-29)50-28-20(41)17(38)14(35)8(2)46-28/h7-43H,4-6H2,1-3H3/t7-,8+,9+,10-,11-,12-,13-,14+,15+,16-,17-,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1","(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@@H1][C@@H1][Branch2][#Branch1][S][C][C@H1][Branch2][#Branch1][#Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][=Branch1][=N][C@H1][Branch2][=Branch1][#Branch1][O][C@@H1][Branch2][Ring2][#C][C@H1][Ring1][=Branch1][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][O][C][C][O][O][O][O]
72144,CC1=CC(=C(C=C1C)O)[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C,"The molecule is a bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat. It has a role as an antibacterial drug. It is a member of phenols and a bridged compound. It derives from a hydride of a bornane.",20.2,5.6,"InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m1/s1","4,5-dimethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol",[C][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C@@H1][C][C@H1][C][C][C@@][Ring1][=Branch1][Branch1][Branch2][C][Ring1][Branch1][Branch1][C][C][C][C]
66679550,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O,The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.,317.0,-4.0,"InChI=1S/C32H56O20/c1-3-4-5-6-7-8-9-45-29-25(44)22(41)26(16(12-35)49-29)50-32-28(52-30-23(42)20(39)17(36)13(2)46-30)27(19(38)15(11-34)48-32)51-31-24(43)21(40)18(37)14(10-33)47-31/h3,13-44H,1,4-12H2,2H3/t13-,14+,15+,16+,17+,18-,19-,20+,21-,22+,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-/m0/s1","(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@H1][Branch2][#Branch1][=Branch2][C@H1][Branch2][#Branch1][Ring2][C@@H1][Branch2][=Branch1][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][=N][C@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][C][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][=Branch1][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][C][C][C][C][C][C][=C][C][O][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O]
16212738,CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O,The molecule is a Cy5 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(5)(1+).,80.5,,"InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1","(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole;perchlorate",
41368,CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,"The molecule is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O1 by a 4-chlorophenyl group. A fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, a xenobiotic metabolite and an antifungal agrochemical. It is an aromatic ether, a member of monochlorobenzenes, a conazole fungicide, a triazole fungicide, a secondary alcohol and a hemiaminal ether.",60.2,3.1,"InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3","1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol",[C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O]
440638,C(CCN)C[C@@H](C(=O)O)NC(=O)CCN,The molecule is a dipeptide consisting of beta-alanine and L-lysine units joined by a peptide linkage. It is a tautomer of a beta-alanyl-L-lysine zwitterion.,118.0,-5.5,"InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1",(2S)-6-amino-2-(3-aminopropanoylamino)hexanoic acid,[C][Branch1][Ring2][C][C][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][N]
2952,C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-],"The molecule is the hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin. A ryanodine receptor antagonist used for the relief of chronic severe spasticity and malignant hyperthermia. It has a role as a muscle relaxant, a ryanodine receptor antagonist and a neuroprotective agent. It is an imidazolidine-2,4-dione and a hydrazone. It is a conjugate acid of a dantrolene(1-).",121.0,1.7,"InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)","1-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione",[C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][#Branch1][N][=C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
91855999,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OC[C@@H]3[C@@H]([C@@H]([C@H](C(O3)O)NC(=O)C)O)O)NC(=O)C)O)O)O,"The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc and an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.",266.0,-5.8,"InChI=1S/C22H38N2O15/c1-6-13(28)17(32)18(33)22(36-6)39-19-12(24-8(3)27)21(38-9(4-25)15(19)30)35-5-10-14(29)16(31)11(20(34)37-10)23-7(2)26/h6,9-22,25,28-34H,4-5H2,1-3H3,(H,23,26)(H,24,27)/t6-,9+,10+,11+,12+,13+,14-,15+,16+,17+,18-,19+,20?,21+,22-/m0/s1","N-[(3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][=Branch1][=Branch1][C@H1][Branch2][Branch1][P][C@@H1][Branch2][Branch1][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][#Branch2][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][O][C][C@@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
246983,C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C,"The molecule is a tetracyclic triterpenoid that is lanosta-8,24-diene substituted by a beta-hydroxy group at the 3beta position. It is the compound from which all steroids are derived. It has a role as a bacterial metabolite, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a hydride of a lanostane.",20.2,8.9,"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1","(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",[C][C@H1][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C@H1][C][C][C@@][Branch2][Ring2][Ring2][C@@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C][=C][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][C][C]
25791064,COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O,"The molecule is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of (E)-sinapaldehyde with beta-D-glucose. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a dimethoxybenzene and a member of cinnamaldehydes. It derives from an (E)-sinapaldehyde.",135.0,-1.2,"InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1","(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal",[C][O][C][=C][C][=Branch2][Ring1][P][=C][C][=Branch2][Ring1][#Branch2][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][/C][=C][/C][=O]
440717,C(C(=O)C(=O)O)S(=O)(=O)O,The molecule is a carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position. It has a role as a mouse metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfonatopyruvate(2-).,117.0,-1.4,"InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)",2-oxo-3-sulfopropanoic acid,[C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
70679053,CCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O,"The molecule is a cationic sphingoid that is the conjugate acid of tetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphinganine.",68.1,3.6,"InChI=1S/C14H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13-14,16-17H,2-12,15H2,1H3/p+1/t13-,14+/m0/s1","[(2S,3R)-1,3-dihydroxytetradecan-2-yl]azanium",[C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][NH3+1][O]
102318041,C[C@H](CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O,"The molecule is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-glucosyl residue. It has a role as a marine metabolite. It is an alpha-D-glucoside, a ketone and a monosaccharide derivative.",137.0,8.6,"InChI=1S/C34H66O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28,30-36,38-40H,2-27H2,1H3/t28-,30-,31-,32+,33-,34+/m1/s1","(27R)-27-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-3-one",[C][C@H1][Branch2][Branch1][Ring2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
45266800,CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C.C(CCN)C[C@H](C(=O)O)N,"The molecule is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with benzylpenicilloyl groups. It is used as a skin-testing reagent to detect immunoglobulin E antibodies in people with a history of penicillin allergy. It has a role as a diagnostic agent. It is a thiazolidinemonocarboxylic acid, a random copolymer, an amino acid amide and a polypeptide. It derives from a benzylpenicillin.",286.0,,"InChI=1S/C22H32N4O6S.C6H14N2O2/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30;7-4-2-1-3-5(8)6(9)10/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32);5H,1-4,7-8H2,(H,9,10)/t14-,16?,17+,19-;5-/m11/s1","(2R,4S)-2-[2-[[(5R)-5-amino-5-carboxypentyl]amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;(2R)-2,6-diaminohexanoic acid",[C][C][Branch2][Branch1][Branch1][C@@H1][Branch2][Ring2][N][N][C@H1][Branch1][Ring2][S][Ring1][Branch1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C].[C][Branch1][Ring2][C][C][N][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
70678750,C[C@H]1C2=C([C@H]3[C@@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C7=C(C6=O)[C@@](O[C@@H]8[C@H]7OC(=O)C8)(C)O,"The molecule is an organic heterotetracyclic compound isolated from the culture broth of Micromonospora sp. SA-246. It exhibits potent antibacterial activity against several Gram-positive bacterial strains. It has a role as a metabolite and an antibacterial agent. It is a cyclic ether, an organic heterotetracyclic compound, a gamma-lactone, an organic hydroxy compound and a member of p-quinones.",200.0,0.9,"InChI=1S/C32H22O13/c1-9-20-23(30-16(42-9)7-18(35)43-30)28(39)21-12(26(20)37)3-10(5-14(21)33)11-4-13-22(15(34)6-11)29(40)24-25(27(13)38)32(2,41)45-17-8-19(36)44-31(17)24/h3-6,9,16-17,30-31,33-34,41H,7-8H2,1-2H3/t9-,16-,17-,30+,31+,32-/m0/s1","(11S,15S,17S)-7,17-dihydroxy-5-[(11S,15S,17S)-7-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione",[C][C@H1][C][=C][Branch1][S][C@H1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=C][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C@@][Branch1][=C][O][C@@H1][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][C][C][O]
5320053,CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C,"The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation. It has a role as a platelet aggregation inhibitor, an antineoplastic agent, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.",66.8,4.4,"InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3",7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one,[C][C][=Branch2][Ring2][Branch1][=C][C][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][O][C]
441187,C([C@H]([C@@H]([C@H](C=O)O)O)O)OP(=O)(O)O,The molecule is a xylose phosphate that is D-xylose carrying a phosphate group at position 5. It has a role as a bacterial metabolite. It derives from an aldehydo-D-xylose.,145.0,-3.4,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1","[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate",[C][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][=O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
52924479,CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC,"The molecule is a phosphatidylethanolamine 37:3 in which the acyl groups at positions 1 and 2 are specified as nonadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl, respectively.",134.0,10.7,"InChI=1S/C42H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,40H,3-5,7,9-11,13,15-17,19,21-39,43H2,1-2H3,(H,46,47)/b8-6-,14-12-,20-18-/t40-/m1/s1","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate",
237,CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC,"The molecule is a member of the class of acridines that is acridine substituted by a chloro group at position 6, a methoxy group at position 2 and a [5-(diethylamino)pentan-2-yl]nitrilo group at position 9. It has a role as an antimalarial and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of acridines, an organochlorine compound, an aromatic ether and a tertiary amino compound. It derives from a hydride of an acridine.",37.4,6.0,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)","4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine",[C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][O][C]
91666336,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=CC4=C(N=CN=C43)N)Br)O)OP(=S)(O1)O,"The molecule is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is an organobromine compound, a N-glycosylpyrrolopyrimidine and a nucleoside 3',5'-cyclic phosphorothioate. It derives from a tubercidin.",157.0,0.8,"InChI=1S/C11H12BrN4O5PS/c12-6-1-4-9(13)14-3-15-10(4)16(6)11-7(17)8-5(20-11)2-19-22(18,23)21-8/h1,3,5,7-8,11,17H,2H2,(H,18,23)(H2,13,14,15)/t5-,7-,8-,11-,22?/m1/s1","(4aR,6R,7R,7aS)-6-(4-amino-6-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol",[C][C@@H1][C@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=Branch1][#C][=C][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][Br][O][O][P][=Branch1][C][=S][Branch1][Branch1][O][Ring2][Ring1][=Branch1][O]
785,C1=CC(=CC=C1O)O,"The molecule is a benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has a role as a cofactor, a carcinogenic agent, an Escherichia coli metabolite, a human xenobiotic metabolite, a skin lightening agent, an antioxidant and a mouse metabolite. It is a benzenediol and a member of hydroquinones.",40.5,0.6,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H","benzene-1,4-diol",[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][O]
25195431,CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C.[K+].[K+],The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-1(2-).,240.0,,"InChI=1S/C38H42N2O11S3.2K/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45;;/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51);;/q;2*+1/p-2","dipotassium;(2Z)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonate",
6957671,CC[NH+](CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O,The molecule is an organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amodiaquine.,49.6,3.2,"InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1",[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium,[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][Branch2][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][#Branch2][=C][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][Cl][O]
439774,C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O,"The molecule is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.",94.8,-1.4,"InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1","(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid",[C][C@H1][Branch2][Ring1][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][O][O]
68275,CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-],"The molecule is an organic chloride salt having 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining and is an active metabolite of methylene blue. It has a role as a histological dye, a fluorochrome, a drug metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a cardioprotective agent and an antidepressant. It contains a 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium.",52.7,,"InChI=1S/C15H15N3S.ClH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;/h4-9H,1-3H3;1H",dimethyl-[7-(methylamino)phenothiazin-3-ylidene]azanium;chloride,[C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][Ring1][#C].[Cl-1]
227613,CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C,The molecule is an indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1. It derives from a hydride of an aspidospermidine.,32.8,3.4,"InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1","1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone",[C][C][C@][C][C][C][N][C@H1][Ring1][=Branch1][C@@][Branch1][Branch1][C][C][Ring1][Branch1][C@@H1][Branch1][Branch1][C][C][Ring1][N][N][Branch1][=N][C][=C][Ring1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C]
90658838,CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(C)OC)(O)O)/C)/C)/C)C,"The molecule is a carotenoid ether that is spheroidene carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It derives from a spheroidene.",49.7,12.8,"InChI=1S/C41H60O3/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-41(42,43)40(9,10)44-11/h12-13,15-16,18-21,23-27,29-32,42-43H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+","(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaene-3,3-diol",
13624,C1=CC=C2C(=C1)NC(=N2)N,The molecule is a member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group. It has a role as a marine xenobiotic metabolite.,54.7,0.9,"InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)",1H-benzimidazol-2-amine,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N]
2730,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,"The molecule is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine.",72.7,5.3,"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3","diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane",[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=N][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl]
16070014,C[C@]12CC[C@H]3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O,"The molecule is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, a 14beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a 5beta-bufanolide.",104.0,1.2,"InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19?,21+,22-,23-,24-/m0/s1","(3S,5S,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde",[C][C@][C][C][C@H1][C][Branch2][Ring1][#Branch1][C@][Ring1][=Branch1][Branch1][P][C][C][C@@H1][Ring1][=Branch2][C][=C][O][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][C][C@][Branch2][Ring1][C][C@@][Ring2][Ring1][C][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][=O][O]
12314983,C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)O,"The molecule is a pentahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3', 4' and 5'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase and lipase. It has a role as an EC 3.2.1.1 (alpha-amylase) inhibitor and a plant metabolite. It derives from a hydride of a (2S)-flavan.",110.0,0.4,"InChI=1S/C15H14O6/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8/h1-2,4-6,12,15-20H,3H2/t12-,15+/m0/s1","5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol",[C][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch1][#C][O][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O][O]
10434409,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C)/C)/C)C,"The molecule is a member of the class of tetralins obtained by formal epoxidation across the 2,3-double bond of menatetrenone. It has a role as a human metabolite and a rat metabolite. It is an epoxide, a member of tetralins, a diketone, an aromatic ketone and an olefinic compound. It derives from a menatetrenone.",46.7,8.5,"InChI=1S/C31H40O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+","7a-methyl-1a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphtho[2,3-b]oxirene-2,7-dione",[C][C][=Branch2][Branch1][Branch1][=C][C][C][/C][=Branch2][Ring2][=N][=C][/C][C][/C][=Branch2][Ring2][Branch1][=C][/C][C][/C][=Branch2][Ring1][=N][=C][/C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][Branch1][Ring2][O][Ring1][=N][C][/C][/C][/C][C]
16854,C1=CC(=C(C=C1NC(=O)N)Cl)Cl,"The molecule is a member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.",55.1,2.6,"InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)","(3,4-dichlorophenyl)urea",[C][=C][C][=Branch1][#C][=C][Branch1][O][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Cl][Cl]
71581248,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.",400.0,0.4,"InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",
71296220,CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O,The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).,146.0,3.1,"InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1","[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][Ring1][C][O][O][O]
130418,C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O,The molecule is an alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration. It has a role as a human metabolite and an Escherichia coli metabolite. It is an alditol 1-phosphate and a hexitol phosphate. It derives from a D-mannitol. It is a conjugate acid of a D-mannitol 1-phosphate(2-).,168.0,-4.7,"InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1","[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate",[C][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O][O]
9543115,CNCCCC(=O)[O-],The molecule is an aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid. It derives from a butyrate. It is a conjugate base of a 4-(methylamino)butyric acid.,52.2,-2.0,"InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1",4-(methylamino)butanoate,[C][N][C][C][C][C][=Branch1][C][=O][O-1]
9548817,CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+3],The molecule is heme b in which the iron has oxidation state +3. It is a heme b and a ferriheme. It is a conjugate acid of a ferriheme b(1-).,101.0,,"InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-2","3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)",[C][C][=C][Branch2][=Branch1][=Branch1][C][=C][C][=N][C][=Branch2][Ring2][#C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch2][Ring2][C][=C][Branch1][Ring2][N-1][Ring1][Branch1][C][=C][C][=Branch2][Ring1][Branch1][=C][Branch1][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][N-1][Ring2][Ring1][Ring2][C][=C][C][C][=C][C][C][=Branch1][N][=C][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][C][=Branch1][C][=O][O].[Fe+3]
118797910,CS(=O)C=CCC/C(=N/S(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,The molecule is a glucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 1-(methylsulfinyl)-5-[(sulfooxy)imino]pent-1-en-5-yl group at the anomeric sulfur. It is a glucosinolic acid and a sulfoxide. It derives from a gluconapin. It is a conjugate acid of a glucoraphenin(1-).,227.0,-2.3,"InChI=1S/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3?,13-8-/t7-,9-,10+,11-,12+,24?/m1/s1","(Z)-[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]sulfamic acid",[C][S][=Branch1][C][=O][C][=C][C][C][/C][=Branch1][#Branch2][=N][/S][=Branch1][C][=O][=Branch1][C][=O][O][/S][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
70679211,COC(=O)C1CCC(CN1)O,The molecule is a piperidinecarboxylate ester that is the methyl ester of 5-hydroxypiperidine-2-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol. It derives from a 5-hydroxypipecolic acid.,58.6,-0.4,"InChI=1S/C7H13NO3/c1-11-7(10)6-3-2-5(9)4-8-6/h5-6,8-9H,2-4H2,1H3",methyl 5-hydroxypiperidine-2-carboxylate,[C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][N][Ring1][=Branch1][O]
12803277,CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)C1=CC=CC=C1,"The molecule is the (S)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a L-glutamic acid derivative. It is an enantiomer of a (R)-proglumide.",86.7,2.4,"InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/t15-/m0/s1",(4S)-4-benzamido-5-(dipropylamino)-5-oxopentanoic acid,[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
10816628,C/C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)/C=C/C=C(\\C)/C(/C=C/C(C)(C)O)OC,"The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an enone, an oxo monocarboxylic acid, an acetate ester and an ether. It is a conjugate acid of a globostellatate B(1-).",110.0,5.8,"InChI=1S/C33H48O7/c1-20(24(39-9)13-16-30(4,5)38)11-10-12-21(2)28-23(35)19-26-31(6)18-15-27(40-22(3)34)33(8,29(36)37)25(31)14-17-32(26,28)7/h10-13,16,24-27,38H,14-15,17-19H2,1-9H3,(H,36,37)/b12-10+,16-13+,20-11+,28-21+/t24?,25-,26+,27-,31+,32+,33-/m1/s1","(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethylundeca-3,5,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid",
11584214,CC1=C(C(=C2C3=C1O[C@@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)CO)O)OC(=O)C)C5=CC=C(C=C5)OC)C)O,"The molecule is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 3-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose.",133.0,2.5,"InChI=1S/C26H30O10/c1-11-20(29)12(2)23-19-17(9-16(33-22(11)19)14-5-7-15(31-4)8-6-14)34-25-24(32-13(3)28)21(30)18(10-27)35-26(25)36-23/h5-8,16-18,21,24-27,29-30H,9-10H2,1-4H3/t16-,17-,18+,21+,24-,25+,26-/m0/s1","[(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate",[C][C][=C][Branch2][Branch1][O][C][=Branch2][Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch2][Ring1][S][C][C@@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Branch2][O][C@H1][Ring1][=Branch1][O][Ring1][#C][C][O][O][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][O]
3799953,C(CS)[NH3+],The molecule is an ammonium ion that is the conjugate acid of cysteamine; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cysteamine.,28.6,-0.4,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1",2-sulfanylethylazanium,[C][Branch1][Ring1][C][S][NH3+1]
108109,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C,"The molecule is 5,6beta-epoxy-5beta-cholestan-3beta-ol It is a 3beta-hydroxy steroid, an oxysterol and an epoxy steroid. It derives from a hydride of a 5beta-cholestane.",32.8,8.0,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1","(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol",[C][C@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=C][C][C][C@H1][C@H1][Ring1][=Branch1][C][C@@H1][C@][Branch1][S][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][Ring1][#Branch2][C]
20849413,C[C@H](CCC(C(C)C(=O)[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,"The molecule is the steroid acid anion formed by proton loss from the carboxy group of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid; major micro-species at pH 7.3. It is a conjugate base of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.",121.0,4.5,"InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/p-1/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1","(6R)-3-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate",[C][C@H1][Branch1][S][C][C][C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O-1][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][O][C]
440113,C1=CC(=CC=C1CC=O)O,"The molecule is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.",37.3,0.5,"InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2",2-(4-hydroxyphenyl)acetaldehyde,[C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][C][C][=O][O]
54405360,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@H](CO)O)[C@@H]([C@@H](CO)O)O)O)O)O)O,The molecule is a glycosyl alditol consisting of D-glucitol in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative.,201.0,-5.2,"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1","(2R,3R,4R,5S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol",[C][Branch2][Ring2][O][C@@H1][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O][O][O]
11204813,C[C@H](CC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O)O)O)[C@H]2CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C)C,"The molecule is a hopanoid that is bacteriohopanetetrol carrying a beta-D-glucosaminyl residue at position 35. It has a role as a bacterial metabolite. It is a hopanoid, a triol, a monosaccharide derivative and a D-glucosaminide. It derives from a bacteriohopane-32,33,34,35-tetrol.",166.0,7.3,"InChI=1S/C41H73NO8/c1-23(9-10-26(44)33(46)27(45)22-49-36-32(42)35(48)34(47)28(21-43)50-36)24-13-18-38(4)25(24)14-19-40(6)30(38)11-12-31-39(5)17-8-16-37(2,3)29(39)15-20-41(31,40)7/h23-36,43-48H,8-22,42H2,1-7H3/t23-,24-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36-,38+,39+,40-,41-/m1/s1","(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-2,3,4-triol",[C][C@H1][Branch2][Ring2][=Branch2][C][C][C@H1][Branch2][Ring2][C][C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][O][O][O][C@H1][C][C][C@][Branch2][Ring2][O][C@H1][Ring1][Branch1][C][C][C@@][Branch2][Ring1][P][C@@H1][Ring1][=Branch1][C][C][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][Ring2][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][O][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][C][C][C]
6453839,C[C@@]1(CC[C@H]2[C@@]3(CCCC([C@H]3CC[C@@]2(O1)C)(C)C)C)C=C,"The molecule is a tricyclic diterpenoid that is isolated from plants and fungi and exhibits anti-bacterial protperties. It has a role as a plant metabolite, an antibacterial agent and a fungal metabolite. It is a labdane diterpenoid, a cyclic ether, an organic heterotricyclic compound and a tricyclic diterpenoid.",9.2,5.9,"InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m1/s1","(3R,4aS,6aR,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene",[C][C@@][Branch2][Ring1][P][C][C][C@H1][C@@][Branch2][Ring1][=Branch2][C][C][C][C][Branch1][#C][C@H1][Ring1][=Branch1][C][C][C@@][Ring1][#Branch2][Branch1][Ring2][O][Ring1][=C][C][Branch1][C][C][C][C][C][=C]
5352715,CCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C,The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of dodecanoic (lauric) acid with the hydroxy group of all-trans-retinol. It has a role as a human xenobiotic metabolite and a rat metabolite. It is an all-trans-retinyl ester and a dodecanoic acid.,26.3,11.4,"InChI=1S/C32H52O2/c1-7-8-9-10-11-12-13-14-15-21-31(33)34-26-24-28(3)19-16-18-27(2)22-23-30-29(4)20-17-25-32(30,5)6/h16,18-19,22-24H,7-15,17,20-21,25-26H2,1-6H3/b19-16+,23-22+,27-18+,28-24+","[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] dodecanoate",
53262846,CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@H]([C@]2(C)CCC(=O)OC)C(C)(C)O)(C)CCC(=O)O)C(=C)C,"The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a tertiary alcohol, a hydroxy monocarboxylic acid, a methyl ester and a dicarboxylic acid monoester.",83.8,6.1,"InChI=1S/C31H50O5/c1-20(2)23-12-10-21(3)24(30(23,7)18-16-27(32)33)13-14-25-22(4)11-15-26(29(5,6)35)31(25,8)19-17-28(34)36-9/h10,23-26,35H,1,4,11-19H2,2-3,5-9H3,(H,32,33)/t23-,24-,25-,26-,30-,31+/m0/s1","3-[(1S,2S,6S)-2-[2-[(1S,2R,3R)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid",[C][C][=C][C][C@H1][Branch2][Branch1][Ring2][C@][Branch2][Ring2][=Branch1][C@H1][Ring1][=Branch1][C][C][C@H1][C][=Branch1][C][=C][C][C][C@H1][Branch1][#C][C@][Ring1][#Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][O][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=C][C]
122198262,C/C(=C\\CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)CO)O)/C)/CC/C=C(\\C)/CO,The molecule is a class I yanuthone that is 22-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a triol. It derives from a 22-deacetylyanuthone A.,90.3,2.7,"InChI=1S/C22H32O5/c1-15(7-5-9-17(3)13-23)6-4-8-16(2)10-11-22-19(25)12-18(14-24)20(26)21(22)27-22/h6,9-10,12,20-21,23-24,26H,4-5,7-8,11,13-14H2,1-3H3/b15-6+,16-10+,17-9+/t20-,21-,22+/m1/s1","(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one",
72193830,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).",389.0,9.4,"InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4-7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,21Z,24Z,27Z,30Z)-hexatriaconta-2,21,24,27,30-pentaenethioate",
16122585,CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O,The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which a hydrogen at the 3 pro-S position is replaced by a 3-oxododecanamido group. It has a role as an epitope. It derives from a 3-oxolauric acid.,75.3,3.5,"InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1",3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide,[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][C][C][N][C][Ring1][Branch1][=O]
9983303,CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC=C2)N3CCOCC3)C4=CC5=C(C=C4)C(=NO5)C6CCNCC6,"The molecule is a biaryl resulting from the formal oxidative coupling of the 6 position of 3-(piperidin-4-yl)-1,2-benzoxazole with the 3 position of p-toluic acid and subsequent condensation of the carboxy group with the primary amino group of 3-(morpholin-4-yl)aniline to give the corresponding carboxamide. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a biaryl, a member of morpholines, a member of benzamides, a member of 1,2-benzoxazoles, a member of piperidines and a secondary amino compound.",79.6,4.4,"InChI=1S/C30H32N4O3/c1-20-5-6-23(30(35)32-24-3-2-4-25(19-24)34-13-15-36-16-14-34)17-27(20)22-7-8-26-28(18-22)37-33-29(26)21-9-11-31-12-10-21/h2-8,17-19,21,31H,9-16H2,1H3,(H,32,35)","4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzoxazol-6-yl)benzamide",[C][C][=C][Branch2][Ring1][S][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=N][O][Ring1][#Branch1][C][C][C][N][C][C][Ring1][=Branch1]
91825651,C[C@@H]([C@H](P(=O)(O)O)S)O,"The molecule is a member of the class of phosphonic acids that is propylphosphonic acid substituted by thio and hydroxy groups at positions 1 and 2 respectively (the 1R,2S-stereoisomer) It is a member of phosphonic acids, a secondary alcohol and an alkanethiol. It is a conjugate acid of a [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-).",78.8,-1.4,"InChI=1S/C3H9O4PS/c1-2(4)3(9)8(5,6)7/h2-4,9H,1H3,(H2,5,6,7)/t2-,3+/m0/s1","[(1R,2S)-2-hydroxy-1-sulfanylpropyl]phosphonic acid",[C][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][S][O]
50909836,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C)O,The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-trimethylammoniobutanoic acid. It is an acyl-CoA and a quaternary ammonium ion. It derives from a coenzyme A and a 4-(trimethylammonio)butanoic acid. It is a conjugate acid of a gamma-butyrobetainyl-CoA(3-).,389.0,-5.3,"InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/m1/s1","[4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutyl]-trimethylazanium",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O]
71464679,C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS)N,"The molecule is a tetrapeptide composed of L-cysteine, two L-phenylalanine units and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-phenylalanine and a glycine.",152.0,-1.5,"InChI=1S/C23H28N4O5S/c24-17(14-33)21(30)26-19(12-16-9-5-2-6-10-16)23(32)27-18(22(31)25-13-20(28)29)11-15-7-3-1-4-8-15/h1-10,17-19,33H,11-14,24H2,(H,25,31)(H,26,30)(H,27,32)(H,28,29)/t17-,18-,19-/m0/s1",2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N]
2916,C(CSP(=O)(O)O)N,The molecule is an organic thiophosphate that is the S-phospho derivative of cysteamine. It is an organic thiophosphate and a primary amino compound. It derives from a cysteamine. It is a conjugate acid of a cysteamine S-phosphate(2-).,109.0,-4.4,"InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)",2-aminoethylsulfanylphosphonic acid,[C][Branch1][O][C][S][P][=Branch1][C][=O][Branch1][C][O][O][N]
86289416,CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](C(C)C)O)C)C,The molecule is a sterol ester that is the 3-hexanoyl derivative of (24S)-24-hydroxycholesterol. It is a (24S)-24-hydroxycholesterol ester and a hexanoate ester.,46.5,9.5,"InChI=1S/C33H56O3/c1-7-8-9-10-31(35)36-25-17-19-32(5)24(21-25)12-13-26-28-15-14-27(33(28,6)20-18-29(26)32)23(4)11-16-30(34)22(2)3/h12,22-23,25-30,34H,7-11,13-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30+,32+,33-/m1/s1","[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate",[C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch2][Ring2][O][C@H1][C][C][C@][Branch2][Ring2][Ring1][C@H1][Branch1][N][C@@H1][Ring1][=Branch1][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][C][C@@H1][Ring1][#Branch2][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][C]
15454172,C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@@H]6[C@@H](C[C@]35C)O[C@]7([C@H](CCO[C@H]7O6)OC)O,"The molecule is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a steroid lactone, a lactol, a tertiary alcohol, a butenolide and a cyclic ether.",104.0,1.6,"InChI=1S/C29H40O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h12-13,18-23,25,31-32H,4-11,14-15H2,1-3H3/t18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1","3-[(3R,5S,9S,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-19-yl]-2H-furan-5-one",[C][C@][C][C][C@H1][C@H1][Branch2][Ring1][=Branch1][C@][Ring1][=Branch1][Branch1][S][C][C][C@@H1][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C][C][C][=C][C@@H1][C@@H1][Branch1][=Branch2][C][C@][Ring2][Ring1][Branch1][Ring1][=Branch1][C][O][C@][Branch1][#C][C@H1][Branch1][#Branch2][C][C][O][C@H1][Ring1][=Branch1][O][Ring1][=N][O][C][O]
91861068,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O,"The molecule is a branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->3)], and an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.",944.0,-20.8,"InChI=1S/C80H133N7O55/c1-19-44(102)58(116)60(118)77(125-19)123-17-35-65(56(114)37(70(121)126-35)81-20(2)95)137-76-43(87-26(8)101)57(115)63(32(14-93)132-76)138-78-62(120)67(140-80-69(142-75-42(86-25(7)100)55(113)49(107)31(13-92)131-75)61(119)64(33(15-94)133-80)136-72-39(83-22(4)97)52(110)46(104)28(10-89)128-72)66(139-73-40(84-23(5)98)53(111)47(105)29(11-90)129-73)36(135-78)18-124-79-68(141-74-41(85-24(6)99)54(112)48(106)30(12-91)130-74)59(117)50(108)34(134-79)16-122-71-38(82-21(3)96)51(109)45(103)27(9-88)127-71/h19,27-80,88-94,102-121H,9-18H2,1-8H3,(H,81,95)(H,82,96)(H,83,97)(H,84,98)(H,85,99)(H,86,100)(H,87,101)/t19-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63+,64+,65+,66+,67+,68-,69-,70?,71+,72-,73-,74-,75-,76-,77+,78-,79-,80+/m0/s1","N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch3][Ring1][Ring1][Ring2][C@H1][Branch3][Ring1][C][=C][C@@H1][Branch3][Ring1][C][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch2][#C][O][C@H1][Branch2][#C][=Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch2][=C][Ring2][C@H1][Branch2][=Branch2][Ring2][C@@H1][Branch2][#Branch1][Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][Ring2][=N][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch2][Ring2][N][C@H1][Branch2][Ring2][#Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
2724275,CC(C)(C)[Si](C)(C)N(C)C(=O)C(F)(F)F,"The molecule is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a tert-butyldimethylsilyl group. It has a role as a chromatographic reagent. It is a monocarboxylic acid amide, a N-silyl compound and a trifluoroacetamide.",20.3,,"InChI=1S/C9H18F3NOSi/c1-8(2,3)15(5,6)13(4)7(14)9(10,11)12/h1-6H3","N-[tert-butyl(dimethyl)silyl]-2,2,2-trifluoro-N-methylacetamide",[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F]
15061532,CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C,The molecule is a lysophosphatidylcholine 16:0 in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It derives from a hexadecanoic acid.,105.0,5.6,"InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1",[(2R)-2-hexadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
239,C(CN)C(=O)O,"The molecule is a naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. It has a role as an inhibitor, an agonist, a human metabolite, a fundamental metabolite and a neurotransmitter. It is a conjugate acid of a beta-alaninate. It is a tautomer of a beta-alanine zwitterion.",63.3,-3.0,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",3-aminopropanoic acid,[C][Branch1][Ring1][C][N][C][=Branch1][C][=O][O]
4488496,CC1CCC(CC(=O)O1)C(=C)C,The molecule is a epsilon-lactone that is oxepan-2-one substituted by an isoprenyl group at position 4 and a methyl group at position 7. It derives from a hydride of an oxepane.,26.3,2.5,"InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3",7-methyl-4-prop-1-en-2-yloxepan-2-one,[C][C][C][C][C][Branch1][=Branch2][C][C][=Branch1][C][=O][O][Ring1][Branch2][C][=Branch1][C][=C][C]
9548795,C/C=C\\C(=O)[O-],"The molecule is a but-2-enoate having a cis- double bond at C-2. It is a but-2-enoate, an unsaturated fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of an isocrotonic acid.",40.1,1.4,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2-",(Z)-but-2-enoate,
11391975,CCCCC/C=C\\C/C=C\\CCOS(=O)(=O)O,"The molecule is a sulfuric ester of (3Z,6Z)-dodeca-3,6-dien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a sulfuric ester and an organic sulfate. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-yl sulfate.",72.0,3.5,"InChI=1S/C12H22O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,13,14,15)/b7-6-,10-9-","[(3Z,6Z)-dodeca-3,6-dienyl] hydrogen sulfate",
134930,O.O.O.O.O.[O-][Se](=O)[O-].[Na+].[Na+],The molecule is a hydrate that is the pentahydrate form of disodium selenite. It has a role as a nutraceutical. It contains a disodium selenite.,68.2,,"InChI=1S/2Na.H2O3Se.5H2O/c;;1-4(2)3;;;;;/h;;(H2,1,2,3);5*1H2/q2*+1;;;;;;/p-2",disodium;selenite;pentahydrate,[O].[O].[O].[O].[O].[O-1][Se][=Branch1][C][=O][O-1].[Na+1].[Na+1]
46173162,CCCCCCC(C/C=C\\CCCCCCCC(=O)[O-])O,"The molecule is a hydroxy fatty acid anion that is the conjugate base of (9Z)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-12-hydroxyoctadec-9-enoic acid.",60.4,6.4,"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9-",(Z)-12-hydroxyoctadec-9-enoate,
6857599,C1CC[C@H]([C@@H](C1)N)N.C(=O)(C(=O)O)O.[Pt+2],The molecule is a platinum coordination entity that is a commonly used chemothrepeutic drug for treatment of colorectal cancer. It has a role as an antineoplastic agent and a mutagen.,127.0,,"InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/t5-,6-;;/m1../s1","(1R,2R)-cyclohexane-1,2-diamine;oxalic acid;platinum(2+)",[C][C][C][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][N].[C][=Branch1][C][=O][Branch1][=Branch1][C][=Branch1][C][=O][O][O].[Pt+2]
14211805,C[C@H]1C[C@@]23[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O,The molecule is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).,83.8,2.1,"InChI=1S/C20H26O5/c1-9-6-19-8-11(9)4-5-12(19)20-7-10(2)15(21)18(3,17(24)25-20)14(20)13(19)16(22)23/h10-15,21H,1,4-8H2,2-3H3,(H,22,23)/t10-,11+,12+,13+,14+,15-,18-,19-,20+/m0/s1","(1R,2R,5R,8R,9S,10R,11S,12S,13S)-12-hydroxy-11,13-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid",[C][C@H1][C][C@@][C@@H1][C][C][C@@H1][C][C@][Ring1][=Branch1][Branch1][=Branch1][C][C][Ring1][Branch1][=C][C@H1][Branch2][Ring1][=Branch1][C@@H1][Ring1][N][C@@][Branch1][Branch1][C@H1][Ring1][S][O][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][C][C][C][=Branch1][C][=O][O]
91862576,C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@H]2O)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O,The molecule is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a mannotriose and an alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-D-Manp.,269.0,-6.3,"InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11+,12+,13+,14-,15+,16-,17-,18+/m1/s1","(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][Branch1][S][C@@H1][C@H1][Branch2][Branch1][#Branch2][C@@H1][Branch2][Branch1][Branch1][C@@H1][Branch2][Ring2][S][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=N][O][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][O][O][O][O][O]
25201398,CC(=O)N(CCCN)O,The molecule is a member of the class of acetohydroxamic acids that is trimethylenediamine bearing N-hydroxy and N-acetyl substituents. It has a role as a metabolite. It derives from a trimethylenediamine.,66.6,-1.4,"InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3",N-(3-aminopropyl)-N-hydroxyacetamide,[C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][N][O]
53469059,CC1=NC(=CC=C1)CC(=O)N2CCC3=C2C=CC(=C3F)C4=CN(C5=NC=NC(=C45)N)C,"The molecule is a pyrrolopyrimidine that is 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine which has been substituted at position 5 by a 4-fluoro-2,3-dihydro-1H-indol-5-yl group, the nitrogen of which has been acylated by a (6-methylpyridin-2-yl)acetyl group. An orally bioavailable PERK inhibitor. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a PERK inhibitor and an antineoplastic agent. It is a pyrrolopyrimidine, a biaryl, a member of indoles, a member of methylpyridines, an organofluorine compound and a tertiary carboxamide.",89.9,2.3,"InChI=1S/C23H21FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-7,11-12H,8-10H2,1-2H3,(H2,25,26,27)","1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-(6-methylpyridin-2-yl)ethanone",[C][C][=N][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][Branch1][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][F][C][=C][N][Branch1][=C][C][=N][C][=N][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][N][C]
70680316,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)CO)O)O,"The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.",286.0,-6.3,"InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)38-22(17(34)16(18)33)40-19-12(24-7(2)29)20(35)36-9(4-26)14(19)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+/m1/s1","N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Branch1][Branch2][C@H1][Branch2][Branch1][C][O][C@@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][=Branch1][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][O][N][C][=Branch1][C][=O][C][C][O][C][O][O][O]
135421845,CN=C1C=CC2=[NH+]C3=C(C=C(C=C3)N)SC2=C1.[Cl-],The molecule is an organic chloride salt having 3-amino-7-(methylamino)phenothiazin-5-ium as the counterion. It has a role as a fluorochrome and a histological dye. It contains a 3-amino-7-(methylamino)phenothiazin-5-ium.,77.6,,"InChI=1S/C13H11N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7H,14H2,1H3;1H",7-methyliminophenothiazin-10-ium-3-amine;chloride,[C][N][=C][C][=C][C][=NH1+1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][C][Ring1][O][=C][Ring1][#C].[Cl-1]
25244632,[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N,The molecule is zwitterionic form of streptidine 6-phosphate having an anionic phosphate group and protonated guanidino groups; major species at pH 7.3 It is a tautomer of a streptidine 6-phosphate.,265.0,-6.8,"InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1","[(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneazaniumyl)-3,5,6-trihydroxycyclohexyl] phosphate",[C@@H1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][NH1+1][=C][Branch1][C][N][N][O][NH1+1][=C][Branch1][C][N][N]
91825738,CCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O,The molecule is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctanoyl-CoA.,421.0,-4.3,"InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17?,18-,22-,23-,24+,28-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxyoctanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][C][C][C][C][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O]
25244685,C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])C(=O)[O-])C(=O)[O-],The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A25. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A25.,120.0,4.3,"InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,14-,18-,19+,20-/m1/s1","(1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate",[C][C@][Branch2][Ring2][N][C][C][C][C@@][Branch2][Ring1][S][C@@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][C@][C@H1][Ring1][Branch1][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=C][C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
16059194,C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C,"The molecule is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-).",573.0,-10.8,"InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1","(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid",[C][C@@H1][Branch2][Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C@@H1][C@H1][Branch2][Branch1][=N][C@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][N][C][=Branch1][C][=O][C]
676034,COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O,The molecule is a monohydroxyflavone a that is flavone substituted by a hydroxy group at position 6 and a methoxy group at position 2'. It is a monomethoxyflavone and a monohydroxyflavone. It derives from a flavone.,55.8,3.6,"InChI=1S/C16H12O4/c1-19-14-5-3-2-4-11(14)16-9-13(18)12-8-10(17)6-7-15(12)20-16/h2-9,17H,1H3",6-hydroxy-2-(2-methoxyphenyl)chromen-4-one,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O]
73416455,CCCCCCCCCCCCCCC[C@H](C)C(=O)O,"The molecule is a methyl-branched fatty acid that is heptadecanoic (margaric) acid bearing a methyl substituent at position 2 (the S-enantiomer). It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid. It is a conjugate acid of a (2S)-2-methylheptadecanoate.",37.3,8.3,"InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/t17-/m0/s1",(2S)-2-methylheptadecanoic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
5362376,CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl,The molecule is a hydrochloride resulting from the reaction of equimolar amounts of tamulosin and hydrogen chloride. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It contains a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin hydrochloride.,108.0,,"InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1",5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrochloride,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@H1][Branch1][C][C][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N].[Cl]
445963,C1COC(=O)[C@H]1N,The molecule is the L-enantiomer of homoserine lactone. It is a conjugate base of a L-homoserine lactone(1+). It is an enantiomer of a D-homoserine lactone.,52.3,-0.6,"InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1",(3S)-3-aminooxolan-2-one,[C][C][O][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][N]
5281692,C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O,"The molecule is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4' and 5'. It has a role as a plant metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol.",127.0,1.6,"InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H","3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one",[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][=Branch2][=O][O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O]
70789051,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O,The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexacosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 46:0(1-).,209.0,16.0,"InChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/p-1/t44-,45+,47?,48-,49+,50+,51+,52?/m0/s1","[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][C@@H1][Branch2][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
91828291,C[C@H](CC[C@H]([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C,"The molecule is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA.",461.0,-0.5,"InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2R,3R,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@H1][Branch2][Branch2][#Branch1][C][C][C@H1][Branch2][#Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C]
160556,C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N,"The molecule is the N(6)-(1,3-dicarboxypropan-1-yl) derivative of L-lysine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an amino acid opine and a L-lysine derivative. It is a conjugate acid of a L-saccharopinate(1-).",150.0,-5.5,"InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1",(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid,[C][Branch2][Ring1][Ring1][C][C][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
45266658,C([C@@H]1[C@H]([C@H](C(O1)/[NH+]=C(/CNC=O)\\N)O)O)OP(=O)([O-])[O-],The molecule is conjugate base of 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine.,191.0,-4.7,"InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-1/t4-,6-,7-,8?/m1/s1","[(2R,3S,4R)-5-(1-amino-2-formamidoethylidene)azaniumyl-3,4-dihydroxyoxolan-2-yl]methyl phosphate",
91854390,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)O)O)O)O)O)O)O,"The molecule is a glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. It derives from a gentiobiose.",269.0,-6.9,"InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18-/m1/s1","(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol",[C][Branch2][=Branch1][Branch1][C@@H1][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring2][#Branch1][C@@H1][Branch2][Ring2][C][C@H1][Branch2][Ring1][=N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O][O][O][O][O][O][O]
16139605,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N,"The molecule is a 33-membered polypeptide consisting of His, Gly, Asp, Gly, Ser, Phe, Ser, Asp, Glu, Met, Asn, Thr, Ile, Leu, Asp, Asn, Leu, Ala, Ala, Arg, Asp, Phe, Ile, Asn, Trp, Leu, Ile, Gln, Thr, Lys, Ile, Thr and Asp residues joined in sequence. A glucagon-like peptide-2 receptor agonist used for the treatment of short-bowel syndrome. It has a role as a glucagon-like peptide-2 receptor agonist, a metabolite, an antioxidant and a protective agent.",1650.0,-15.2,"InChI=1S/C164H252N44O55S/c1-21-77(11)126(156(255)187-95(44-46-114(167)214)141(240)206-130(83(17)211)160(259)186-93(42-33-34-49-165)140(239)202-129(80(14)24-4)159(258)208-131(84(18)212)161(260)200-111(163(262)263)66-125(230)231)203-151(250)100(54-76(9)10)189-145(244)103(57-88-67-175-92-41-32-31-40-90(88)92)192-147(246)105(60-116(169)216)199-157(256)127(78(12)22-2)204-152(251)102(56-87-38-29-26-30-39-87)190-149(248)109(64-123(226)227)195-137(236)94(43-35-50-174-164(171)172)183-134(233)82(16)179-133(232)81(15)180-142(241)98(52-74(5)6)188-146(245)104(59-115(168)215)194-150(249)110(65-124(228)229)196-143(242)99(53-75(7)8)198-158(257)128(79(13)23-3)205-162(261)132(85(19)213)207-153(252)106(61-117(170)217)193-139(238)97(48-51-264-20)185-138(237)96(45-47-120(220)221)184-148(247)108(63-122(224)225)197-155(254)113(72-210)201-144(243)101(55-86-36-27-25-28-37-86)191-154(253)112(71-209)182-119(219)70-177-136(235)107(62-121(222)223)181-118(218)69-176-135(234)91(166)58-89-68-173-73-178-89/h25-32,36-41,67-68,73-85,91,93-113,126-132,175,209-213H,21-24,33-35,42-66,69-72,165-166H2,1-20H3,(H2,167,214)(H2,168,215)(H2,169,216)(H2,170,217)(H,173,178)(H,176,234)(H,177,235)(H,179,232)(H,180,241)(H,181,218)(H,182,219)(H,183,233)(H,184,247)(H,185,237)(H,186,259)(H,187,255)(H,188,245)(H,189,244)(H,190,248)(H,191,253)(H,192,246)(H,193,238)(H,194,249)(H,195,236)(H,196,242)(H,197,254)(H,198,257)(H,199,256)(H,200,260)(H,201,243)(H,202,239)(H,203,250)(H,204,251)(H,205,261)(H,206,240)(H,207,252)(H,208,258)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,262,263)(H4,171,172,174)/t77-,78-,79-,80-,81-,82-,83+,84+,85+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-/m0/s1","(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid",[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][N]
22873440,CC(=C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O,The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isopentenyl alcohol. It derives from an UTP and an isopentenyl alcohol.,248.0,-3.6,"InChI=1S/C14H23N2O15P3/c1-8(2)4-6-27-32(21,22)30-34(25,26)31-33(23,24)28-7-9-11(18)12(19)13(29-9)16-5-3-10(17)15-14(16)20/h3,5,9,11-13,18-19H,1,4,6-7H2,2H3,(H,21,22)(H,23,24)(H,25,26)(H,15,17,20)/t9-,11-,12-,13-/m1/s1","[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate",[C][C][=Branch1][C][=C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O]
44542228,C/C(=C\\CC[C@]1([C@@H](O1)C(=O)OC)C)/CC[C@@H]2C(O2)(C)C,"The molecule is a juvenile hormone that is methyl farnesoate in which the 2,3 and 10,11-double bonds have been epoxidised. Found in the stink bug, Plautia stali. It has a role as an animal metabolite. It is a juvenile hormone, a fatty acid methyl ester and an epoxide. It derives from a methyl farnesoate.",51.4,2.9,"InChI=1S/C16H26O4/c1-11(8-9-12-15(2,3)19-12)7-6-10-16(4)13(20-16)14(17)18-5/h7,12-13H,6,8-10H2,1-5H3/b11-7+/t12-,13+,16+/m1/s1","methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate",
9853053,C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F,"The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4'-(trifluoromethyl)biphenyl-2-carboxylic acid with the primary amino group of 9-[4-(4-aminopiperidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide. Used (as its mesylate salt) as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It is a member of piperidines, a member of fluorenes, a member of benzamides and a member of (trifluoromethyl)benzenes. It is a conjugate base of a lomitapide(1+).",61.4,8.6,"InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)","N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide",[C][C][N][Branch2][Ring2][Branch1][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F]
89216,CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O,"The molecule is an N-acetyl-amino acid that is tyrosine with an amine hydrogen substituted by an acetyl group. It has a role as a human urinary metabolite. It is a tyrosine derivative, a N-acetyl-amino acid and a member of phenols. It derives from a tyrosine.",86.6,-0.2,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)",2-acetamido-3-(4-hydroxyphenyl)propanoic acid,[C][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O]
91760,CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl,"The molecule is an aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ketone, a sulfone, a member of cyclohexanones and a beta-triketone.",93.7,1.5,"InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3","2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][Cl]
135567475,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,"The molecule is a glycophytoceramide having a 4-O-(4-methylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.",158.0,17.9,"InChI=1S/C58H107NO9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-53(62)59-50(54(63)51(61)39-37-35-33-31-29-17-15-13-11-9-7-5-2)47-67-58-56(65)55(64)57(52(45-60)68-58)66-46-49-43-41-48(3)42-44-49/h41-44,50-52,54-58,60-61,63-65H,4-40,45-47H2,1-3H3,(H,59,62)/t50-,51+,52+,54-,55+,56+,57-,58-/m0/s1","N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch1][C][O][C@@H1][C@@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][O][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
86289949,C(CC[NH+](CCC[NH3+])CCC[NH3+])C[NH2+]CCC[NH3+],The molecule is an organic cation obtained by protonation of the five amino groups of N(4)-aminopropylspermine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermine.,104.0,-1.2,"InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2/p+5",bis(3-azaniumylpropyl)-[4-(3-azaniumylpropylazaniumyl)butyl]azanium,[C][Branch1][=C][C][C][NH1+1][Branch1][Branch1][C][C][C][NH3+1][C][C][C][NH3+1][C][NH2+1][C][C][C][NH3+1]
21158466,CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO,The molecule is conjugate base of 5(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 5(S)-HPETE.,69.6,5.9,"InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1","(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate",
68911,C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C,"The molecule is an artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a sesquiterpenoid, a cyclic acetal, an organic peroxide, an artemisinin derivative and a semisynthetic derivative.",46.2,3.1,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1","(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane",[C][C@@H1][C][C][C@H1][C@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Branch2][O][C@H1][C@@][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@][Branch1][Ring2][O][Ring1][#Branch1][Branch1][Branch1][O][O][Ring1][Branch2][C][O][C][C]
72193672,COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O,"The molecule is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a 6-feruloylglucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isoorientin and a ferulic acid.",312.0,-0.2,"InChI=1S/C37H38O19/c1-51-21-8-14(2-5-17(21)40)3-7-26(43)52-13-25-30(45)33(48)35(50)37(56-25)55-23-11-22-27(19(42)10-20(53-22)15-4-6-16(39)18(41)9-15)31(46)28(23)36-34(49)32(47)29(44)24(12-38)54-36/h2-11,24-25,29-30,32-41,44-50H,12-13H2,1H3/b7-3+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1","[(2R,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",[C][O][C][=C][Branch2][Branch2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][C@@H1][C@H1][Branch2][=Branch1][#C][C@@H1][Branch2][=Branch1][#Branch2][C@H1][Branch2][=Branch1][Branch1][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][Branch2][Ring2][Ring2][C][=Branch2][Ring1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O]
50909875,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H]([C@H](CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O,"The molecule is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->4) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol.",239.0,-5.7,"InChI=1S/C17H32O14/c1-5-9(22)15(31-16-13(26)12(25)11(24)8(4-20)30-16)14(27)17(28-5)29-7(3-19)10(23)6(21)2-18/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11+,12-,13+,14+,15+,16+,17-/m0/s1","(2S,3S,4R)-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,3,5-tetrol",[C][C@H1][C@@H1][Branch2][Branch1][=Branch1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
440033,CC(=O)[C@@H](C(=O)O)N,The molecule is a 2-amino-3-oxobutanoic acid and a non-proteinogenic L-alpha-amino acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid zwitterion.,80.4,-3.4,"InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1",(2S)-2-amino-3-oxobutanoic acid,[C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
58891638,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=[NH+]C=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C,The molecule is a pyridinium ion obtained by protonation of the pyridine nitrogen in vorapaxar. It is a conjugate acid of a vorapaxar.,78.8,5.5,"InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/p+1/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1","ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-1-ium-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate",[C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C@@H1][C@H1][Branch2][Ring1][O][C@H1][Ring1][#Branch1][/C][=C][/C][=NH1+1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][F][C@H1][Branch1][#Branch1][O][C][Ring2][Ring1][Branch1][=O][C]
5287939,CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,"The molecule is the (9Z,12Z)-stereoisomer of cholesteryl octadeca-9,12-dienoate. It has a role as a human metabolite and a mouse metabolite. It derives from a linoleic acid.",26.3,15.9,"InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1","[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate",
1292,C1=CC=C(C=C1)C(C(=O)O)O,The molecule is a 2-hydroxy monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxyl groups. It has a role as an antibacterial agent and a human xenobiotic metabolite. It is a 2-hydroxy monocarboxylic acid and a member of benzenes. It derives from an acetic acid. It is a conjugate acid of a mandelate.,57.5,0.6,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",2-hydroxy-2-phenylacetic acid,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
70678883,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)NC(=O)C)O)O)O,"The molecule is a linear amino trisaccharide consisting of alpha-L-fucose,N-acetyl-beta-D-galactosamine and N-acetyl-D-glucosamine residues joined in sequence by (1->3)- and (1->4)-linkages respectively. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.",266.0,-5.8,"InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)21(37-9(4-25)14(19)30)38-18-10(5-26)36-20(34)11(15(18)31)23-7(2)27/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18+,19+,20?,21-,22-/m0/s1","N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][C][O][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][N][C][=Branch1][C][=O][C][O][O][O]
92136174,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O,"The molecule is a branched amino oligosaccharide that is a pentacosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear undecasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.",2120.0,-48.0,"InChI=1S/C174H288N12O126/c1-38(211)175-75-100(236)127(62(25-199)265-150(75)263)290-151-76(176-39(2)212)101(237)138(65(28-202)278-151)301-172-126(262)147(310-174-149(115(251)90(226)53(16-190)277-174)312-161-86(186-49(12)222)111(247)137(73(36-210)288-161)300-171-125(261)146(98(234)61(24-198)275-171)309-159-84(184-47(10)220)109(245)135(71(34-208)286-159)298-169-123(259)144(96(232)59(22-196)273-169)307-157-82(182-45(8)218)107(243)133(69(32-206)284-157)296-167-121(257)142(94(230)57(20-194)271-167)305-155-80(180-43(6)216)105(241)131(67(30-204)282-155)294-165-119(255)140(92(228)55(18-192)269-165)303-153-78(178-41(4)214)103(239)129(64(27-201)280-153)292-163-117(253)113(249)88(224)51(14-188)267-163)99(235)74(289-172)37-264-173-148(114(250)89(225)52(15-189)276-173)311-160-85(185-48(11)221)110(246)136(72(35-209)287-160)299-170-124(260)145(97(233)60(23-197)274-170)308-158-83(183-46(9)219)108(244)134(70(33-207)285-158)297-168-122(258)143(95(231)58(21-195)272-168)306-156-81(181-44(7)217)106(242)132(68(31-205)283-156)295-166-120(256)141(93(229)56(19-193)270-166)304-154-79(179-42(5)215)104(240)130(66(29-203)281-154)293-164-118(254)139(91(227)54(17-191)268-164)302-152-77(177-40(3)213)102(238)128(63(26-200)279-152)291-162-116(252)112(248)87(223)50(13-187)266-162/h50-174,187-210,223-263H,13-37H2,1-12H3,(H,175,211)(H,176,212)(H,177,213)(H,178,214)(H,179,215)(H,180,216)(H,181,217)(H,182,218)(H,183,219)(H,184,220)(H,185,221)(H,186,222)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112+,113+,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150-,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174-/m1/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch3][Ring2][Branch2][Ring2][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch3][Ring2][=Branch1][#Branch2][C@H1][Branch3][Ring2][=Branch1][Ring2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch3][Ring2][Ring2][P][C@H1][Branch3][Ring1][Ring1][=N][C@@H1][Branch3][Ring1][Ring1][#Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][S][#C][C@H1][Branch2][S][#Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][#C][Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][=N][=N][C@H1][Branch2][=N][Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][N][=Branch1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][#Branch2][O][C@H1][Branch2][#Branch2][=Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch2][Ring2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][#Branch1][=Branch2][C@H1][Branch2][#Branch1][Ring2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch1][C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][S][#C][C@H1][Branch2][S][#Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][#C][Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][=N][=N][C@H1][Branch2][=N][Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][N][=Branch1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][#Branch2][O][C@H1][Branch2][#Branch2][=Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch2][Ring2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][#Branch1][=Branch2][C@H1][Branch2][#Branch1][Ring2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch1][C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O]
56927824,CC1=[NH+]C(=CC=C1)C#CC2=CC=CC=C2,"The molecule is a pyridinium ion that is the conjugate acid of 2-methyl-6-(phenylethynyl)pyridine, arising from protonation of the pyridine nitrogen. It is a conjugate acid of a 2-methyl-6-(phenylethynyl)pyridine.",14.1,3.5,"InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3/p+1",2-methyl-6-(2-phenylethynyl)pyridin-1-ium,[C][C][=NH1+1][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
91855664,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](C(O[C@H]3[C@@H](CO)O)O)O)CO)O)O)O)O,The molecule is a galactotriose consisting of two alpha-D-galactopyranosyl groups and a D-galactofuranose group linked in sequence by (1->4) and (1->3) glycosidic bonds.,269.0,-6.9,"InChI=1S/C18H32O16/c19-1-4(22)13-15(12(28)16(29)32-13)34-18-11(27)9(25)14(6(3-21)31-18)33-17-10(26)8(24)7(23)5(2-20)30-17/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13+,14+,15-,16?,17-,18-/m1/s1","(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxolan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][Branch1][#C][C@@H1][C@@H1][Branch2][Branch1][=Branch2][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring2][#C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch1][#C][C][Branch1][O][O][C@H1][Ring1][Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C][O][O][O][O][O]
240,C1=CC=C(C=C1)C=O,"The molecule is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor.",17.1,1.5,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,benzaldehyde,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=O]
10931377,CCC[C@H]1[C@H](O1)C,The molecule is an epoxide that is oxirane substituted by a methyl and a propyl group at positions 2 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.,12.5,1.6,"InChI=1S/C6H12O/c1-3-4-6-5(2)7-6/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1","(2R,3S)-2-methyl-3-propyloxirane",[C][C][C][C@H1][C@H1][Branch1][Ring2][O][Ring1][Ring1][C]
75734,C1=NC2=C(NC1=O)NC(=O)NC2=O,"The molecule is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2, 4, and 7 have been replaed by hydroxy groups. It is a member of pteridines and a heteroaryl hydroxy compound.",99.7,-1.8,"InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)","1,8-dihydropteridine-2,4,7-trione",[C][=N][C][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O]
86289750,C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32,"The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (9R)-9-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#16 and a (9R)-9-hydroxydecanoic acid.",118.0,4.4,"InChI=1S/C25H35NO7/c1-16(10-6-4-3-5-7-13-23(28)29)31-25-21(27)14-22(17(2)32-25)33-24(30)19-15-26-20-12-9-8-11-18(19)20/h8-9,11-12,15-17,21-22,25-27H,3-7,10,13-14H2,1-2H3,(H,28,29)/t16-,17+,21-,22-,25-/m1/s1","(9R)-9-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydecanoic acid",[C][C@H1][C@@H1][Branch2][Ring1][=C][C][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
118797913,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NCCCC[C@@H](C(=O)O)N)O)O)O)N,"The molecule is an L-lysine derivative that is the phosphoramidate obtained by formal condensation of the phosphate group of AMP with the side-chain amino group of L-lysine. It has a role as a Mycoplasma genitalium metabolite. It is a L-lysine derivative, a nucleotide-amino acid and an organic phosphoramidate. It derives from an adenosine 5'-monophosphate.",241.0,-5.8,"InChI=1S/C16H26N7O8P/c17-8(16(26)27)3-1-2-4-22-32(28,29)30-5-9-11(24)12(25)15(31-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,1-5,17H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/t8-,9+,11+,12+,15+/m0/s1","(2S)-2-amino-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]hexanoic acid",[C][=N][C][=Branch2][Branch1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][#C][N][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][O][O][N]
3016406,C1COCCN1CC2CN(C(=O)O2)N,"The molecule is a member of the class of oxazolidinones that is 3-amino-1,3-oxazolidin-2-one substituted by a morpholin-4-ylmethyl group at position 5. It is the metabolite of furaltadone, a broad-spectrum antibacterial drug which was widely used as an additive in livestock and aquaculture feed. It has a role as a xenobiotic metabolite and a marine xenobiotic metabolite. It is an oxazolidinone and a member of morpholines.",68.0,-1.1,"InChI=1S/C8H15N3O3/c9-11-6-7(14-8(11)12)5-10-1-3-13-4-2-10/h7H,1-6,9H2","3-amino-5-(morpholin-4-ylmethyl)-1,3-oxazolidin-2-one",[C][C][O][C][C][N][Ring1][=Branch1][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][N]
72715779,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O,"The molecule is a branched decasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue, a beta-D-glucose residue, two further beta-D-mannose residues, a further alpha-D-rhamnose residue and a further beta-D-glucose residue (at the reducing end), connected sequentially by a (1->2) and seven (1->3) linkages, to the mannose residue located three residues from the reducing-end glucose is also connected another alpha-D-mannnose residue via a (1->2) linkage.",782.0,-15.9,"InChI=1S/C60H102O49/c1-11-21(69)42(37(85)54(91-11)103-44-26(74)16(6-64)93-51(90)36(44)84)101-57-41(89)47(29(77)19(9-67)97-57)106-60-50(109-53-35(83)32(80)24(72)14(4-62)95-53)48(30(78)20(10-68)100-60)107-58-39(87)45(27(75)17(7-65)98-58)104-55-38(86)43(22(70)12(2)92-55)102-56-40(88)46(28(76)18(8-66)96-56)105-59-49(33(81)25(73)15(5-63)99-59)108-52-34(82)31(79)23(71)13(3-61)94-52/h11-90H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-/m0/s1","(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-4-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-4-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol",[C][C@H1][C@@H1][Branch2][=C][P][C@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][O][O][C@H1][C@H1][Branch2][N][#Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@H1][Branch2][=Branch2][N][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Branch2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][=Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch2][Branch1][O][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
5424,C1(=C(C(=O)C(=C(C1=O)O)O)O)O,"The molecule is a hydroxybenzoquinone in which all four protons of the benzoquinone structure are substituted by hydroxy groups. A systemic keratolytic, it is normally supplied as its hydrate (CHEBI:137471). It has a role as a keratolytic drug.",115.0,-0.6,"InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H","2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione",[C][=Branch2][Ring1][Branch1][=C][Branch1][P][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][O][O][O]
91997555,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=N)C=C2)C3=CC=C(C=C3)N(C)C.Cl,"The molecule is a hydrochloride obtained by combining Methyl violet 2B free base with one equivalent of hydrochloric acid. Used in Gram's stain for the demonstration and primary classification of bacteria as well as to demonstrate amyloid. It has a role as a fluorochrome, a histological dye, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent and a mutagen. It contains a Methyl violet 2B(1+).",30.3,,"InChI=1S/C23H25N3.ClH/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4;/h5-16,24H,1-4H3;1H","4-[[4-(dimethylamino)phenyl]-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][N][=C][C][=C][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C].[Cl]
480859,CC(=CCC1=C(C2=C(C=C1O)OC[C@H](C2)C3=C(C=C(C=C3)O)O)OC)C,"The molecule is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 5, hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.",79.2,4.5,"InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3/t13-/m0/s1","4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol",[C][C][=Branch2][Ring2][=Branch2][=C][C][C][=C][Branch2][Ring1][S][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][C@H1][Branch1][Ring2][C][Ring1][=Branch2][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C][C]
65858,CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)O,"The molecule is a member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an arenesulfonic acid and a member of azulenes. It is a conjugate acid of an egualen(1-).",62.8,3.6,"InChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)",3-ethyl-7-propan-2-ylazulene-1-sulfonic acid,[C][C][C][=C][C][=Branch2][Ring1][Ring1][=C][C][Ring1][Branch1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
16441,CC(=C)C1CCC(=CC1)C=O,"The molecule is an aldehyde that is cyclohex-1-ene-1-carbaldehyde substituted by a prop-1-en-2-yl group at position 4. It has a role as a mouse metabolite, a human metabolite and a volatile oil component. It is an olefinic compound and an aldehyde.",17.1,2.6,"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3",4-prop-1-en-2-ylcyclohexene-1-carbaldehyde,[C][C][=Branch1][C][=C][C][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=O]
34230,C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC,"The molecule is a polyether antibiotic which affects ion transport and ATPase activity in mitochondria. It is produced by Streptomyces hygroscopicus. It has a role as an antimicrobial agent, an antibacterial agent, a potassium ionophore and a bacterial metabolite.",142.0,5.5,"InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1","(2R)-2-[(2R,3S,6R)-6-[[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid",[C][C@H1][C][C][C@@H1][Branch1][=C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C@@H1][C][C@H1][Branch2][=Branch1][=Branch2][C@H1][Branch2][=Branch1][Ring2][C@@][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch2][Branch1][=Branch2][C][C@@][Branch1][Ring2][O][Ring1][=Branch1][Branch1][C][C][C@H1][C][C][C@@][Branch1][Ring2][O][Ring1][Branch1][Branch1][C][C][C@H1][C@H1][Branch2][Ring1][=N][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][C@H1][Branch1][P][C][C@H1][Branch1][N][C@@][Branch1][Ring2][O][Ring1][=Branch1][Branch1][Ring1][C][O][O][C][C][C][C][C][O][C]
146672232,CC1=CC2=C([C@H]([C@H]1O)C(=O)O)C(=O)C3=C(C=CC=C3O2)O,"The molecule is a member of the class of xanthones that is 1,2-dihydro-9H-xanthen-9-one substituted by a carboxy group at position 1R, hydroxy groups at positions 2R and 8, and a methyl group at position 3. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a monocarboxylic acid, a member of phenols, a secondary alcohol and a member of xanthones.",104.0,1.4,"InChI=1S/C15H12O6/c1-6-5-9-11(12(13(6)17)15(19)20)14(18)10-7(16)3-2-4-8(10)21-9/h2-5,12-13,16-17H,1H3,(H,19,20)/t12-,13+/m1/s1","(1R,2R)-2,8-dihydroxy-3-methyl-9-oxo-1,2-dihydroxanthene-1-carboxylic acid",[C][C][=C][C][=C][Branch1][=N][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][O]
129626820,C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C,"The molecule is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycolithocholic acid.",107.0,4.6,"InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1","2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate",[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][N][C][C][C@H1][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][C@@][Ring1][#Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
185588,CC1=C(C=CC(=C1)Cl)O[C@H](C)C(=O)O,The molecule is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the active stereoisomer of the racemic herbicide mecoprop. It has a role as a phenoxy herbicide. It is a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (S)-mecoprop.,46.5,3.1,"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1",(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid,[C][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
440192,CC(C(=O)C)C(=O)OCC1=CC=CC=C1,"The molecule is a benzyl ester obtained by the formal condensation of the carboxy group of 2-methylacetoacetic acid with the hydroxy group of benzyl alcohol. It is a fatty acid ester, a beta-ketoester, a methyl ketone and a benzyl ester. It derives from a 2-methylacetoacetic acid.",43.4,2.0,"InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3",benzyl 2-methyl-3-oxobutanoate,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
442333,CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC,"The molecule is a macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position. It is a macrocycle, a member of isoquinolines, a tertiary amino compound, a member of phenols and a bisbenzylisoquinoline alkaloid. It derives from a hydride of an oxyacanthan.",72.9,6.3,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1","(1R,14S)-20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol",[C][N][C][C][C][=C][C][=Branch2][=Branch1][C][=C][Branch2][Branch1][N][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][C][=C][C][=Branch1][S][=C][Branch1][O][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][O][C][O][Ring2][Ring1][S][O][O][C][O][C]
56927916,CC(C)C(CCC(C)CC(=O)[O-])O,"The molecule is a hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from an octanoate. It is a conjugate base of a 6-hydroxy-3,7-dimethyloctanoic acid.",60.4,2.6,"InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1","6-hydroxy-3,7-dimethyloctanoate",[C][C][Branch1][C][C][C][Branch1][=N][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1][O]
135398513,C1=NC2=C(N1COCCO)N=C(NC2=O)N,The molecule is an oxopurine that is guanine substituted by a (2-hydroxyethoxy)methyl substituent at position 9. Used in the treatment of viral infections. It has a role as an antiviral drug and an antimetabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.,115.0,-1.9,"InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)",2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one,[C][=N][C][=C][Branch1][=Branch2][N][Ring1][Branch1][C][O][C][C][O][N][=C][Branch1][=Branch1][N][C][Ring1][N][=O][N]
135103,C[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)N,"The molecule is a tripeptide composed of L-alanine, glycine, L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-serine.",142.0,-5.0,"InChI=1S/C8H15N3O5/c1-4(9)7(14)10-2-6(13)11-5(3-12)8(15)16/h4-5,12H,2-3,9H2,1H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1",(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid,[C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][N]
4687,CN1C=NC2=C1C(=O)N(C(=O)N2)C,"The molecule is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite.",67.2,-0.2,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)","1,7-dimethyl-3H-purine-2,6-dione",[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][Branch2][C]
3083930,CC1=C([C@]2(CC[C@@H](C([C@@H]2CC1)(C)C)O)C)CCC3=C(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C,"The molecule is a triterpenoid that is ethane in which each carbon has been substituted by a (4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It has a role as a plant metabolite. It is a triterpenoid, a secondary alcohol, an olefinic compound and a diol.",40.5,6.4,"InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h23-26,31-32H,9-18H2,1-8H3/t23-,24-,25-,26-,29+,30+/m0/s1","(2S,4aS,8aR)-5-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-ol",[C][C][=C][Branch2][Ring1][#Branch2][C@][Branch2][Ring1][Branch1][C][C][C@@H1][Branch1][#C][C][Branch1][Branch2][C@@H1][Ring1][=Branch1][C][C][Ring1][#Branch2][Branch1][C][C][C][O][C][C][C][C][=C][Branch2][Ring1][#Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][C]
5281674,C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O,"The molecule is a trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8. It has a role as an antioxidant and a metabolite.",87.0,2.7,"InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H","5,7,8-trihydroxy-2-phenylchromen-4-one",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][O][O][O]
14016224,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O,"The molecule is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-).",154.0,1.2,"InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1","(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]oxy]oxane-2-carboxylic acid",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][C][=Branch2][Ring2][Ring2][=C][Branch1][#Branch1][C][=C][Ring1][#C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O]
16091524,C1=CC(=C(C=C1CC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3O)O)O)CO)O)O)O)O,"The molecule is a beta-D-glucoside with 2-(2,4,5-trihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.",207.0,0.3,"InChI=1S/C22H26O12/c23-9-17-19(30)20(31)21(34-18(29)6-10-1-2-12(24)14(26)5-10)22(33-17)32-4-3-11-7-15(27)16(28)8-13(11)25/h1-2,5,7-8,17,19-28,30-31H,3-4,6,9H2/t17-,19-,20+,21-,22-/m1/s1","[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2,4,5-trihydroxyphenyl)ethoxy]oxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate",[C][=C][C][=Branch2][Branch1][#Branch1][=C][Branch2][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch2][Ring2][C][C@@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][#Branch1][O][C@H1][Ring1][=Branch1][O][C][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][O][C][O][O][O][O][O]
71728437,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is a 2,3-diacyl-sn-glycerol that has oleoyl and stearoyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol and a 1-stearoyl-2-oleoylglycerol. It is an enantiomer of a 1-octadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycerol.",72.8,15.3,"InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40H,3-17,19,21-36H2,1-2H3/b20-18-/t37-/m1/s1",[(2R)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate,
45266859,C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O,"The molecule is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.",1310.0,-34.7,"InChI=1S/C79H138N2O78P4/c80-29-38(104)35(101)27(141-67(29)159-163(130,131)132)13-134-66-30(81)39(105)56(156-160(121,122)123)28(142-66)14-135-78(76(117)118)2-21(153-79(77(119)120)1-15(91)31(97)52(154-79)17(93)4-83)57(55(155-78)19(95)6-85)146-72-49(115)60(63(157-161(124,125)126)53(144-72)18(94)5-84)150-73-50(116)61(64(158-162(127,128)129)54(145-73)20(96)12-133-68-45(111)42(108)44(110)51(143-68)16(92)3-82)149-71-48(114)58(36(102)25(10-89)138-71)147-75-65(59(37(103)26(11-90)140-75)148-69-46(112)40(106)32(98)22(7-86)136-69)152-74-62(43(109)34(100)24(9-88)139-74)151-70-47(113)41(107)33(99)23(8-87)137-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3S,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-3-hydroxy-5-phosphonooxyoxan-2-yl]oxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid",[C][C@H1][Branch3][Ring1][=Branch1][#Branch1][C@H1][Branch3][Ring1][Branch1][P][C@H1][Branch3][Ring1][Branch1][=Branch1][O][C@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C][C@@][Branch2][#C][=N][O][C@@H1][Branch2][#C][C][C@@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=C][Branch2][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@@H1][C@H1][Branch2][N][Branch1][C@H1][Branch2][Branch1][Branch1][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch2][Ring1][=N][C][O][C@@H1][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@@H1][C@@H1][Branch2][Branch2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][C@@H1][Branch1][Ring1][C][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C@@H1][C@H1][Branch2][Ring2][P][C@@H1][Branch2][Ring2][N][C@H1][Branch2][Ring2][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][N][O][O][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Ring1][C][O][O][O][O]
92136184,CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O,The molecule is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a D-glucopyranose and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.,146.0,37.8,"InChI=1S/C91H178O9/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-30-34-38-45-51-57-63-69-75-83(90(96)99-79-86-87(93)88(94)89(95)91(97)100-86)84(92)76-70-64-58-52-46-41-40-44-50-56-62-68-74-82-78-81(82)73-67-61-55-49-43-37-33-29-28-31-35-39-47-53-59-65-71-77-85(98-4)80(3)72-66-60-54-48-42-36-32-22-20-18-16-14-12-10-8-6-2/h80-89,91-95,97H,5-79H2,1-4H3/t80?,81?,82?,83-,84-,85?,86-,87-,88+,89-,91-/m1/s1","[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl]hexacosanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][C@@H1][Branch2][=Branch1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][O][C][=Branch1][C][=O][O][C][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O]
8691,C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl,"The molecule is a hydrochloride obtained by combining phenazopyridine with one equivalent of hydrochloric acid. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a carcinogenic agent, a local anaesthetic and a non-narcotic analgesic. It contains a phenazopyridine(1+).",89.6,,"InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H","3-phenyldiazenylpyridine-2,6-diamine;hydrochloride",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][Branch1][#Branch2][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N].[Cl]
5460822,C1=CC(=CC=C1C[C@@H](C(=O)[O-])N)O,The molecule is an optically active form of tyrosinate having L-configuration. It has a role as a fundamental metabolite. It is a tyrosinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-tyrosine and a L-tyrosine zwitterion. It is a conjugate acid of a L-tyrosinate(2-). It is an enantiomer of a D-tyrosinate(1-).,86.4,-1.6,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m0/s1",(2S)-2-amino-3-(4-hydroxyphenyl)propanoate,[C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][O]
445408,CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,"The molecule is a methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has a role as a human metabolite, an Escherichia coli metabolite and an antigen.",119.0,-1.6,"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1","1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione",[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O]
24857881,C[C@@H]1[C@H](OC(=O)[C@H]2[C@@]1(O[C@]3([C@@H]2C4=COC(=CC4=C(C3=O)Cl)/C=C/[C@@H](C)[C@@H](C)O)C)O)C,"The molecule is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is a delta-lactone, an azaphilone, an enone, an organic heterotetracyclic compound, an organochlorine compound, a tertiary alcohol and a secondary alcohol.",102.0,2.0,"InChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-29-14)17-18-21(27)30-13(4)11(2)23(18,28)31-22(17,5)20(26)19(15)24/h6-13,17-18,25,28H,1-5H3/b7-6+/t10-,11-,12-,13-,17-,18+,22+,23-/m1/s1","(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-5-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione",[C][C@@H1][C@H1][Branch2][Branch1][Ring2][O][C][=Branch1][C][=O][C@H1][C@@][Ring1][#Branch1][Branch2][Ring2][#Branch1][O][C@][Branch2][Ring1][P][C@@H1][Ring1][Branch1][C][=C][O][C][=Branch1][=N][=C][C][Ring1][=Branch1][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][Cl][/C][=C][/C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][O][C]
643965,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC,"The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-).",256.0,9.1,"InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37+,38-,39-,40?,41?/m1/s1","[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
46931145,C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@H](O[C@@H]([C@@H]6O)N7C=NC8=C7C=CC(=C8)O)CO)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[Co],"The molecule is the anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a 5-hydroxybenzimidazolylcob(I)amide.",472.0,,"InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1","cobalt;[(2R,3S,4R,5S)-4-hydroxy-5-(5-hydroxybenzimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate",
11860154,C[NH+]1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC,The molecule is the conjugate acid of salutaridine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a salutaridine.,60.2,1.9,"InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1","(1S,9R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one",[C][NH1+1][C][C][C@][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][=C][Ring1][O][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O][C]
24970705,C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3[C@H](C[C@]2(O1)C)OC(=O)CC(=O)O)(C)C)C)C=C,"The molecule is the malonate ester of a labdane diterpenoid. Isolated from the aerial parts of Stemodia foliosa, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a labdane diterpenoid, a cyclic ether and a malonate ester.",72.8,5.2,"InChI=1S/C23H36O5/c1-7-21(4)12-9-16-22(5)11-8-10-20(2,3)19(22)15(14-23(16,6)28-21)27-18(26)13-17(24)25/h7,15-16,19H,1,8-14H2,2-6H3,(H,24,25)/t15-,16+,19-,21-,22+,23+/m0/s1","3-[[(3R,4aR,6S,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-yl]oxy]-3-oxopropanoic acid",[C][C@@][Branch2][Ring2][#C][C][C][C@@H1][C@][Branch2][Ring2][#Branch1][C][C][C][C][Branch2][Ring1][N][C@@H1][Ring1][=Branch1][C@H1][Branch1][O][C][C@][Ring1][#Branch2][Branch1][Ring2][O][Ring1][=C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][Branch1][C][C][C][C][C][=C]
12574,C1=CC(=CC(=C1)I)[N+](=O)[O-],The molecule is a C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3. It is a C-nitro compound and an organoiodine compound.,45.8,2.9,InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,1-iodo-3-nitrobenzene,[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][I][N+1][=Branch1][C][=O][O-1]
545690,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,"The molecule is a triacyl-sn-glycerol in which the which the acyl groups at position 1 is specified as hexadecanoyl, while those at positions 2 and 3 are specified as octadecanoyl It has a role as a human blood serum metabolite.",78.9,24.1,"InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1",[(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] octadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
10009567,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)OC)OC)OC)OC,"The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogens at position 8 and 10 a are replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl and methyl groups respectively. It has a role as a bacterial metabolite and an antimicrobial agent. It is an alpha-L-rhamnoside, a carboxylic ester, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.",203.0,1.0,"InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1","methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-7H-tetracene-2-carboxylate",[C][C@H1][C@@H1][Branch2][#Branch1][Ring2][C@H1][Branch2][=Branch1][=C][C@H1][Branch2][=Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C@@][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][S][C@H1][Branch1][N][C@@][Ring1][#Branch1][Branch1][=Branch1][C][Ring2][Ring1][=Branch1][=O][O][O][O][C][O][C][O][C][O][C][O][C]
5651756,C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of N-cinnamoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a N-cinnamoylglycine.",69.2,1.9,"InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/p-1/b7-6+",2-[[(E)-3-phenylprop-2-enoyl]amino]acetate,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1]
480787,CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C,"The molecule is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5 and 7, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a member of coumarins, a member of hydroxyisoflavans and an aromatic ether.",85.2,4.7,"InChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3","3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one",[C][C][=Branch2][Ring2][=N][=C][C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C][C]
121232664,CC/C=C\\C(/C=C\\CC(C=C)O)O,"The molecule is a glycol that is (5Z,8Z)-1,5,8-undecatriene with the two hydroxy substituents located at positions 3 and 7. It is a glycol, a secondary alcohol and an olefinic compound.",40.5,1.8,"InChI=1S/C11H18O2/c1-3-5-7-11(13)9-6-8-10(12)4-2/h4-7,9-13H,2-3,8H2,1H3/b7-5-,9-6-","(5Z,8Z)-undeca-1,5,8-triene-3,7-diol",
6438398,CCCCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C,The molecule is a fatty acid ester formed between stearic acid and all-trans-retinol. It derives from an all-trans-retinol and an octadecanoic acid.,26.3,14.7,"InChI=1S/C38H64O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h22,24-25,28-30H,7-21,23,26-27,31-32H2,1-6H3/b25-22+,29-28+,33-24+,34-30+","[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] octadecanoate",
6971050,C[C@H]([C@H](C(=O)[O-])[NH3+])O,The molecule is a D-alpha-amino acid zwitterion that is D-allothreonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-allothreonine.,88.0,-2.3,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1","(2R,3R)-2-azaniumyl-3-hydroxybutanoate",[C][C@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O]
6443013,CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O,"The molecule is an HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroxy group is at position 13 (with S-configuration). It has a role as a mouse metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a conjugate acid of a 13(S)-HODE(1-).",57.5,5.3,"InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1","(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid",
22642043,C1=CC(=CN=C1)OS(=O)(=O)O,The molecule is a member of the class of pyridines that is 3-hydroxypyridine in which the hydroxy hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of pyridines. It derives from a 3-pyridinol. It is a conjugate acid of a 3-hydroxypyridine sulfate(1-).,84.9,0.1,"InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)",pyridin-3-yl hydrogen sulfate,[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
146672236,CCCCCC(=O)C1=C(C(=C(C=C1O)O)Cl)[O-],"The molecule is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. It is the major species at pH 7.3. It is a conjugate base of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one.",80.6,4.3,"InChI=1S/C12H15ClO4/c1-2-3-4-5-7(14)10-8(15)6-9(16)11(13)12(10)17/h6,15-17H,2-5H2,1H3/p-1","2-chloro-6-hexanoyl-3,5-dihydroxyphenolate",[C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][Cl][O-1]
104730,[Co],The molecule is a cobalt group element atom that has atomic number 27. It has a role as a micronutrient. It is a cobalt group element atom and a metal allergen.,0.0,,InChI=1S/Co,cobalt,[Co]
5357283,COC1=C(C=CC(=C1)/C=C/C(=O)OC)O,"The molecule is a cinnamate ester that is the methyl ester of ferulic acid. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a cinnamate ester, a methyl ester and a member of guaiacols. It derives from a ferulic acid.",55.8,1.8,"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+",methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate,[C][O][C][=C][Branch1][P][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][O]
87206149,CCCCCCCCC/C=C(/C(=O)O)\\O,"The molecule is a hydroxy monounsaturated fatty acid that is dodec-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. A minor tautomer of 2-oxododecanoic acid. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2-hydroxydodec-2-enoate. It is a tautomer of a 2-oxododecanoic acid.",57.5,4.7,"InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h10,13H,2-9H2,1H3,(H,14,15)/b11-10-",(Z)-2-hydroxydodec-2-enoic acid,
5282432,CCCCCOC1=CC=CC=C1/C(=C\\SC)/N2C=CN=C2.Cl,"The molecule is a hydrochloride resulting from the formal reaction of equimolar amounts of neticonazole and hydrogen chloride. An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a hydrochloride, an imidazole antifungal drug and a conazole antifungal drug. It contains a neticonazole(1+).",52.4,,"InChI=1S/C17H22N2OS.ClH/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19;/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3;1H/b16-13+;",1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;hydrochloride,
9830520,CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)O,"The molecule is a cephalosporin compound having [2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. A 4th generation broad-spectrum cephalosporin. It is a member of 1,3-thiazoles, a member of pyrazoles and a cephalosporin.",251.0,-2.0,"InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b20-11?,24-12-/t13-,17-/m1/s1","(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(2-hydroxyethyl)-3-iminopyrazol-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",
6420241,CCCCCCCC/C=C\\CCCCCCCC#N,The molecule is a fatty nitrile obtained by formal condensation of oleic acid with ammonia. It has a role as a plant metabolite. It is a fatty nitrile and an olefinic compound. It derives from an oleic acid.,23.8,7.1,"InChI=1S/C18H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-17H2,1H3/b10-9-",(Z)-octadec-9-enenitrile,
12304609,C[C@H]1[C@@H]2C[C@@]2(C[C@H]1O)C(C)C,"The molecule is a thujane monoterpenoid in which which a (1R,4S,5S)-thujane skeleton is substituted at C-3 with a hydroxy group, with the new asymmetric centre at C-3 having R-configuration. It is a thujane monoterpenoid and a secondary alcohol.",20.2,2.6,"InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1","(1R,3R,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol",[C][C@H1][C@@H1][C][C@@][Ring1][Ring1][Branch1][=Branch1][C][C@H1][Ring1][=Branch1][O][C][Branch1][C][C][C]
91845897,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)CO)O)O,"The molecule is an amino pentasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl and D-glucopyranose residues joined in sequence by (1->3), (1->3), (1->3) and (1->4) glycosidic bonds. It is an amino pentasaccharide and a member of acetamides. It derives from a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc.",445.0,-9.5,"InChI=1S/C34H58N2O26/c1-8(42)35-15-21(48)17(44)10(3-37)55-31(15)61-28-19(46)13(6-40)58-34(25(28)52)60-27-16(36-9(2)43)32(56-11(4-38)18(27)45)62-29-20(47)12(5-39)57-33(24(29)51)59-26-14(7-41)54-30(53)23(50)22(26)49/h10-34,37-41,44-53H,3-7H2,1-2H3,(H,35,42)(H,36,43)/t10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28+,29+,30?,31-,32+,33+,34+/m1/s1","N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch2][#Branch1][C@H1][Branch2][Branch2][C][C@H1][Branch2][#Branch1][N][O][C@@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][=Branch1][P][C@H1][Branch2][=Branch1][O][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][Branch1][#Branch1][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=N][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch1][=C][O][C][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][O][N][C][=Branch1][C][=O][C][C][O][O][C][O][O][O]
72193723,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCC(=O)[O-])O)O,"The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydecanedioyl-CoA.",461.0,-4.4,"InChI=1S/C31H52N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-19,24-26,30,39,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-5/t18-,19+,24+,25+,26-,30+/m0/s1","(8S)-10-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-8-hydroxy-10-oxodecanoate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
13475120,C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O,"The molecule is a brassinosteroid that is ergostan-6-one bearing three additional hydroxy substituents at positions 3alpha, 22R and 23R. It has a role as a plant metabolite. It is a 3alpha-sterol, a 6-oxo steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a hydride of a 5alpha-campestane.",77.8,5.7,"InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1","(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one",[C][C@@H1][Branch2][Ring2][#Branch1][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][N][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C@@H1][C@@][Ring1][#Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][Branch1][C][C][C][O][O]
12835430,CC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC,"The molecule is an acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid. It is an acetate ester, a coniferyl ester and a member of phenols. It derives from a coniferol.",55.8,2.0,"InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+",[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] acetate,[C][C][=Branch1][C][=O][O][C][/C][=C][/C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C]
86289524,COC1=C2C(=C(C3=C1OC=C3)[O-])C=CC(=O)O2,"The molecule is a phenolate anion that is the conjugate base of 5-hydroxyxanthotoxin, obtained by deprotonation of the hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 5-hydroxyxanthotoxin.",71.7,2.2,"InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1","9-methoxy-7-oxofuro[3,2-g]chromen-4-olate",[C][O][C][=C][C][=Branch1][=C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][=C][Ring1][Branch1][O-1][C][=C][C][=Branch1][C][=O][O][Ring1][=C]
52925127,CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.,117.0,10.3,"InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11-,19-17-,34-31-/t38-/m1/s1","[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate",
131953084,C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C,The molecule is a steroid glucuronide anion that is the conjugate base of calcitriol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcitriol. It is a conjugate base of a calcitriol 25-O-(beta-D-glucuronide).,160.0,4.4,"InChI=1S/C33H52O9/c1-18(8-6-14-32(3,4)42-31-28(38)26(36)27(37)29(41-31)30(39)40)23-12-13-24-20(9-7-15-33(23,24)5)10-11-21-16-22(34)17-25(35)19(21)2/h10-11,18,22-29,31,34-38H,2,6-9,12-17H2,1,3-5H3,(H,39,40)/p-1/b20-10+,21-11-/t18-,22-,23-,24+,25+,26+,27+,28-,29+,31+,33-/m1/s1","(2S,3S,4S,5R,6S)-6-[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate",
42603598,[25Mg],"The molecule is the stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2.",0.0,,InChI=1S/Mg/i1+1,magnesium-25,[25Mg]
16203739,C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4.O.Cl,The molecule is a hydrate that is the monohydrate form of rolapitant hydrochloride. Used for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains a rolapitant hydrochloride (anhydrous).,51.4,,"InChI=1S/C25H26F6N2O2.ClH.H2O/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H;1H2/t16-,22-,23-;;/m1../s1","(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;hydrate;hydrochloride",[C][C@H1][Branch2][Ring1][=N][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][O][C][C@][Branch2][Ring1][Ring1][C][C][C@][Branch1][#Branch2][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[O].[Cl]
9543319,C(=C\\C(=C(/C(=O)[O-])\\N)\\C(=O)[O-])\\C=O,"The molecule is the cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate. It has a role as a human metabolite. It is a conjugate base of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and a cis,cis-2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).",123.0,0.8,"InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,5-4-",(Z)-2-amino-3-[(Z)-3-oxoprop-1-enyl]but-2-enedioate,
1865,CC1=C(NC(=O)NC1=O)CCCO,The molecule is a pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 3-hydroxypropyl group. It is a pyrimidone and a primary alcohol. It derives from a thymine.,78.4,-0.7,"InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)","6-(3-hydroxypropyl)-5-methyl-1H-pyrimidine-2,4-dione",[C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C][C][O]
11546620,C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O,"The molecule is an L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide. It has a role as an antimicrobial agent, a lipopolysaccharide biosynthesis inhibitor and an EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor. It is an acetylenic compound, a member of morpholines, a member of benzamides, a L-threonine derivative and a hydroxamic acid.",111.0,1.3,"InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1","N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide",[C][C@H1][Branch2][Ring2][=C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][O]
124079383,CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O,"The molecule is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from an icosanoic acid and a sphinga-4E,14Z-dienine.",149.0,12.5,"InChI=1S/C44H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h8,10,31,33,37-39,41-44,46-47,49-51H,3-7,9,11-30,32,34-36H2,1-2H3,(H,45,48)/b10-8-,33-31+/t37-,38+,39+,41+,42-,43+,44+/m0/s1","N-[(2S,3R,4E,14Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,14-dien-2-yl]icosanamide",
115245,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C,The molecule is the glycine conjugate of lithocholic acid. It is a bile acid glycine conjugate and a N-acylglycine. It derives from a lithocholic acid. It is a conjugate acid of a glycolithocholate.,86.6,5.6,"InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1","2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid",[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
135956784,CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)C(=O)O)C(=O)NCC(=O)NCC(=O)O,The molecule is a tripeptide consisting of AcTyrGlyGly with a (p-carboxyphenyl)diazenyl substituent at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.,207.0,0.8,"InChI=1S/C22H23N5O8/c1-12(28)25-17(21(33)24-10-19(30)23-11-20(31)32)9-13-2-7-18(29)16(8-13)27-26-15-5-3-14(4-6-15)22(34)35/h2-8,17,29H,9-11H2,1H3,(H,23,30)(H,24,33)(H,25,28)(H,31,32)(H,34,35)/t17-/m0/s1",4-[[5-[(2S)-2-acetamido-3-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-oxopropyl]-2-hydroxyphenyl]diazenyl]benzoic acid,[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][S][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]
132282128,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O,The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#13-CoA; major species at pH 7.3. It is a conjugate base of an oscr#13-CoA.,459.0,-4.8,"InChI=1S/C35H58N7O21P3S/c1-20-21(43)15-22(44)34(60-20)57-13-8-6-4-5-7-9-25(46)67-14-12-37-24(45)10-11-38-32(49)29(48)35(2,3)17-59-66(55,56)63-65(53,54)58-16-23-28(62-64(50,51)52)27(47)33(61-23)42-19-41-26-30(36)39-18-40-31(26)42/h7,9,18-23,27-29,33-34,43-44,47-48H,4-6,8,10-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b9-7+/t20-,21+,22+,23+,27+,28+,29-,33+,34+/m0/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@H1][C@@H1][Branch2][Branch2][S][C][C@H1][Branch2][Branch2][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O]
51041098,C[C@H]1CC=C[C@@]23[C@@]1([C@@H]4[C@@H]([C@@H](O2)O[C@H]4CC3)C)C,"The molecule is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has a role as a neuroprotective agent, an anti-inflammatory agent and a coral metabolite. It is a sesquiterpenoid, an organic heterotetracyclic compound and a cyclic ether.",18.5,3.2,"InChI=1S/C15H22O2/c1-9-5-4-7-15-8-6-11-12(14(9,15)3)10(2)13(16-11)17-15/h4,7,9-13H,5-6,8H2,1-3H3/t9-,10-,11-,12+,13+,14-,15+/m0/s1","(1S,5S,6S,7S,8S,9R,11S)-5,6,8-trimethyl-10,14-dioxatetracyclo[7.4.1.01,6.07,11]tetradec-2-ene",[C][C@H1][C][C][=C][C@@][C@@][Ring1][=Branch1][Branch2][Ring1][Ring2][C@@H1][C@@H1][Branch1][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch2][C][C]
5288076,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)(C(=O)CO)O)N)O,"The molecule is an aminoglycoside, an anthracycline, a deoxy hexoside, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.",197.0,0.7,"InChI=1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1","(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione",[C][C@H1][C@H1][Branch2][Branch1][S][C@H1][Branch2][Branch1][O][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C][C@@][Branch2][Ring2][Ring2][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Ring1][Branch2][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][N][O]
5459811,CC(=CCC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CC[C@H]1C(O1)(C)C)/C)/C)C,"The molecule is a 2,3-epoxysqualene in which the chiral centre has S configuration. It is converted into lanosterol by lanosterol synthase (EC 5.4.99.7) in a key rate-limiting step in the biosynthesis of chloesterol, steroid hormones, and vitamin D. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a squalene.",12.5,10.3,"InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1","(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane",
90470232,O.O.Cl[Mn]Cl,"The molecule is a hydrate that is the dihydrate form of manganese(II) chloride. It has a role as a MRI contrast agent and a nutraceutical. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.",2.0,,InChI=1S/2ClH.Mn.2H2O/h2*1H;;2*1H2/q;;+2;;/p-2,dichloromanganese;dihydrate,[O].[O].[Cl][Mn][Cl]
86289431,CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)[NH3+])O,The molecule is a cationic sphingoid resulting from the protonation of the amino group of L-erythro-sphingosine; major species at pH 7.3. It is a conjugate acid of a L-erythro-sphingosine. It is an enantiomer of a sphingosine(1+).,68.1,5.3,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m1/s1","[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]azanium",[C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][NH3+1][O]
119249,[Sm+3],The molecule is a metal cation comprising samarium in the +3 oxidation state. It is a metal cation and a samarium molecular entity.,0.0,,InChI=1S/Sm/q+3,samarium(3+),[Sm+3]
22563,CC(C)NC1=NC(=NC(=N1)N)Cl,"The molecule is a chloro-1,3,5-triazine that is 6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group. It has a role as a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.",76.7,1.5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)","6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine",[C][C][Branch1][C][C][N][C][=N][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Cl]
52922491,CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z)-octadecadienoyl respectively It has a role as a mouse metabolite. It derives from a heptadecanoic acid and a linoleic acid.",111.0,13.5,"InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,41H,6-13,15,17-19,21,23-40H2,1-5H3/b16-14-,22-20-/t41-/m1/s1","[(2R)-3-heptadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
6994839,C(C[C@@H](C(=O)[O-])[NH3+])[C@H](C[NH3+])O,The molecule is an alpha-amino-acid cation arising from deprotonation of the carboxy group and protonation of both amino groups of erythro-5-hydroxy-L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an erythro-5-hydroxy-L-lysine.,116.0,-3.6,"InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1","(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate",[C][Branch1][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][C@H1][Branch1][Ring1][C][NH3+1][O]
71464625,CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N,"The molecule is a tetrapeptide composed of L-aspartic acid, two L-leucine units and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-serine.",208.0,-3.5,"InChI=1S/C19H34N4O8/c1-9(2)5-12(21-16(27)11(20)7-15(25)26)17(28)22-13(6-10(3)4)18(29)23-14(8-24)19(30)31/h9-14,24H,5-8,20H2,1-4H3,(H,21,27)(H,22,28)(H,23,29)(H,25,26)(H,30,31)/t11-,12-,13-,14-/m0/s1",(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid,[C][C][Branch1][C][C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N]
18596452,CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,The molecule is a purine ribonucleoside 5'-monophosphate that is GMP bearing a methyl substituent at position 1. It derives from a guanosine 5'-monophosphate.,193.0,-3.4,"InChI=1S/C11H16N5O8P/c1-15-9(19)5-8(14-11(15)12)16(3-13-5)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1","[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",[C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][N][=C][Ring1][#Branch1][N][N][Branch1][Branch1][C][=N][Ring1][Branch2][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
121490127,CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)OC)OO,"The molecule is a hydroperoxy fatty ester that is the methyl ester of (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid. It is a polyunsaturated fatty ester, a methyl ester and a hydroperoxy fatty ester. It derives from a methyl linoleate.",55.8,5.7,"InChI=1S/C19H34O4/c1-3-4-5-6-7-9-12-15-18(23-21)16-13-10-8-11-14-17-19(20)22-2/h7,9,12,15,18,21H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7-,15-12+/t18-/m0/s1","methyl (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate",
92729,CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O,"The molecule is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite, a food antioxidant, a food component and an algal metabolite.",29.5,10.3,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1","(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol",[C][C][=C][Branch2][Ring2][=Branch2][C][=C][C][C][C@@][Branch1][=Branch2][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O]
135510207,CC(C)NC1=NC(=O)NC(=N1)N,"The molecule is a diamino-1,3,5-triazine that is N-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide atrazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.",91.9,-0.6,"InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)","6-amino-4-(propan-2-ylamino)-1H-1,3,5-triazin-2-one",[C][C][Branch1][C][C][N][C][=N][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N]
440349,C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CC(=O)C(=O)O,The molecule is a tricarboxylic acid consisting of L-2-amino-6-oxoheptanedioic acid having a succinoyl group attached to the nitrogen. It derives from a pimelic acid. It is a conjugate acid of a L-2-succinylamino-6-oxoheptanedioate(3-).,158.0,-1.3,"InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1",(2S)-2-(3-carboxypropanoylamino)-6-oxoheptanedioic acid,[C][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
16061132,CCC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O,"The molecule is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,14Z,16E-icosapentaenoic acid with the hydroxy group located at position 18. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 18-HEPE(1-).",57.5,4.6,"InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+","(5Z,8Z,11Z,14Z,16E)-18-hydroxyicosa-5,8,11,14,16-pentaenoic acid",
44229184,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol.",315.0,14.4,"InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1","(2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[oxido-[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylate",
6570,CC(=O)C=C,The molecule is a methyl ketone that is butan-2-one with an unsaturation at position 3. It is a methyl ketone and an enone. It derives from a butan-2-one and a but-1-ene.,17.1,0.5,"InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3",but-3-en-2-one,[C][C][=Branch1][C][=O][C][=C]
52928818,CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-).",119.0,12.4,"InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/t32-/m1/s1",[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] heptadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
251590,C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC=C,The molecule is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 3 is replaced by an allyloxy group. It is a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.,49.7,3.4,"InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1","(8R,9S,13S,14S,16R,17R)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol",[C][C@][C][C][C@H1][C@H1][Branch1][=N][C@@H1][Ring1][=Branch1][C][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch2][O][O][C][C][C][=C][Ring1][N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=C]
44140558,CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)CCC(=O)O,"The molecule is the cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid.",72.5,3.0,"InChI=1S/C22H26N2O3/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20/h9-12,23H,5-8H2,1-4H3,(H,25,26)/p+1","[9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium",[C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][=Branch2][Ring1][Ring2][=C][C][=C][Branch1][=C][C][=Branch1][Ring2][=NH1+1][C][C][C][=C][Ring1][=Branch2][O][Ring1][S][C][C][C][C][=Branch1][C][=O][O]
135420630,C12=C(NC(=O)N1)N=C(NC2=O)N,The molecule is an oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen. It derives from a guanine.,109.0,-2.2,"InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)","2-amino-7,9-dihydro-1H-purine-6,8-dione",[C][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][N][Ring1][=Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][#Branch2][=O][N]
637090,C/C=C/C(=O)O,The molecule is a but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota. It has a role as a plant metabolite. It is a conjugate acid of a crotonate.,37.3,0.7,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",(E)-but-2-enoic acid,[C][/C][=C][/C][=Branch1][C][=O][O]
16722151,C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC(=O)CCOCCOCCOCCOCN)OC,"The molecule is an analogue of staurosporine where the N-methyl group is replaced by a long-chain acyl group. It is an indolocarbazole, an organic heterooctacyclic compound, a monocarboxylic acid amide and a polyether. It derives from a staurosporine.",150.0,1.5,"InChI=1S/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/t25-,29-,35-,37+/m1/s1","3-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]propanamide",[C][C@@][C@@H1][Branch2][=Branch1][#Branch2][C@@H1][Branch2][Branch1][Ring1][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][N][C][Ring1][#C][=O][N][C][=Branch1][C][=O][C][C][O][C][C][O][C][C][O][C][C][O][C][N][O][C]
91825677,CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)OP(=O)(O)OCCCN)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@@H](CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,"The molecule is a lipid A derivative in which an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep6PEtn branched decasaccharide is linked (1->5) to a lipid A component containing four C14 and two C16 fatty acyl chains. Reported as a proposed lipooligosaccharide outer core structure of Campylobacter jejuni strains (CO016 and GC105) isolated from patients with Guillain-Barre syndrome (GBS) who had anti-GM1b antibodies, but neither anti-GM1 nor anti-GD1a antibodies (PMID:25867522).",1520.0,4.0,"InChI=1S/C179H319N6O90P3/c1-10-16-22-28-34-40-42-43-45-51-57-63-69-76-125(212)249-105(74-67-61-55-49-39-33-27-21-15-6)82-127(214)257-158-132(185-123(210)81-104(73-66-60-54-48-38-32-26-20-14-5)248-124(211)75-68-62-56-50-44-41-35-29-23-17-11-2)164(245-97-120-139(221)154(256-126(213)80-103(200)72-65-59-53-47-37-31-25-19-13-4)131(166(254-120)275-277(240,241)242)184-122(209)79-102(199)71-64-58-52-46-36-30-24-18-12-3)255-121(153(158)274-276(237,238)239)98-246-176(172(229)230)86-114(266-177(173(231)232)85-108(203)133(215)148(267-177)112(207)90-189)150(149(268-176)113(208)91-190)260-171-145(227)161(163(265-167-141(223)140(222)136(218)115(92-191)251-167)152(261-171)119(96-195)273-278(243,244)247-78-70-77-180)264-170-143(225)159(142(224)147(258-170)111(206)89-188)263-169-146(228)162(272-179(175(235)236)84-107(202)129(182-100(8)197)157(270-179)135(217)110(205)88-187)151(118(95-194)253-169)259-165-130(183-101(9)198)155(137(219)116(93-192)250-165)262-168-144(226)160(138(220)117(94-193)252-168)271-178(174(233)234)83-106(201)128(181-99(7)196)156(269-178)134(216)109(204)87-186/h102-121,128-171,186-195,199-208,215-228H,10-98,180H2,1-9H3,(H,181,196)(H,182,197)(H,183,198)(H,184,209)(H,185,210)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,243,244)(H2,237,238,239)(H2,240,241,242)/t102-,103-,104-,105-,106+,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138+,139-,140+,141-,142-,143+,144-,145+,146-,147-,148-,149-,150-,151+,152-,153-,154-,155-,156-,157-,158-,159+,160+,161-,162-,163-,164-,165+,166-,167+,168+,169+,170-,171+,176-,177-,178+,179+/m1/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2R,3S,4S,5R,6R)-2-[(2S,3S,4R,5S,6S)-2-[(1S)-1-[3-aminopropoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-6-[(2R,3R,4R,6R)-6-carboxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-6-[[(2R,3S,4R,5R,6R)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]methoxy]oxan-3-yl]oxy-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch3][Ring1][#Branch2][=N][C@@H1][Branch3][Ring1][Branch1][S][O][C@@H1][Branch1][=N][C@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@@][Branch3][Ring1][Ring2][Ring2][C][C@H1][Branch2][P][S][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][C@@H1][C@H1][Branch2][S][#Branch2][C@H1][Branch2][Branch1][Ring1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][N][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@@H1][C@H1][Branch2][N][=N][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C@H1][C@@H1][Branch2][O][Ring1][C@H1][Branch2][Branch2][=Branch1][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch1][#C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][N][C][=Branch1][C][=O][C][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][O][O][C@@][Branch2][Ring1][=Branch1][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O][C][C@@H1][C@H1][Branch2][Branch1][P][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch1][S][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
440333,C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O,"The molecule is a tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens. It has a role as an Escherichia coli metabolite. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-).",167.0,-3.9,"InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1","(2S,6S)-2-amino-6-(3-carboxypropanoylamino)heptanedioic acid",[C][Branch1][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
52927246,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).",149.0,11.6,"InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37-,38+/m0/s1","[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate",
6559,CC(C)C#N,The molecule is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has a role as a polar aprotic solvent. It is an aliphatic nitrile and a volatile organic compound.,23.8,0.5,"InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3",2-methylpropanenitrile,[C][C][Branch1][C][C][C][#N]
91825679,C/C=C\\1/C2=NC=C(S2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CSC(=O)C8=C(C9=C(C=CC=C9N8)C)C)CCC(=O)O,"The molecule is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is an azamacrocycle, a heterodetic cyclic peptide and a ring assembly.",546.0,6.1,"InChI=1S/C54H47N13O12S6/c1-7-27-49-55-15-36(85-49)46(75)61-30(13-14-37(69)70)51-66-33(19-83-51)44(73)62-35(20-84-54(79)39-22(3)38-21(2)9-8-10-28(38)58-39)52-63-31(16-81-52)41-26(48-64-34(17-80-48)45(74)67-40(25(6)68)47(76)60-27)11-12-29(59-41)50-65-32(18-82-50)43(72)56-23(4)42(71)57-24(5)53(77)78/h7-12,15-19,25,30,35,40,58,68H,4-5,13-14,20H2,1-3,6H3,(H,56,72)(H,57,71)(H,60,76)(H,61,75)(H,62,73)(H,67,74)(H,69,70)(H,77,78)/b27-7-/t25-,30+,35+,40+/m1/s1","2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid",
53239742,C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=NC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O,"The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.",764.0,-17.0,"InChI=1S/C69H109N19O28/c1-33(79-65(110)43(24-35-8-9-35)82-48(92)27-72)59(104)75-28-51(95)83-44(25-36-18-21-74-22-19-36)66(111)85-39(11-10-37(26-71)115-69-58(103)57(102)56(101)46(32-89)116-69)61(106)77-30-49(93)80-41(13-16-53(97)98)63(108)84-40(12-15-47(73)91)62(107)78-31-52(96)88-23-5-7-45(88)67(112)86-38(6-3-4-20-70)60(105)76-29-50(94)81-42(14-17-54(99)100)64(109)87-55(34(2)90)68(113)114/h18-19,21-22,33-35,37-46,55-58,69,89-90,101-103H,3-17,20,23-32,70-72H2,1-2H3,(H2,73,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,110)(H,80,93)(H,81,94)(H,82,92)(H,83,95)(H,84,108)(H,85,111)(H,86,112)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t33-,34+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58+,69+/m0/s1","(4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-cyclopropylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid",[C][C@H1][Branch2][=N][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=C][C][C][C@H1][Branch1][Ring1][C][N][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][O]
6537198,C1=CC=C2C(=C1)C(=CN2)C/C(=N\\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,The molecule is a glucosinolate that is the conjugate base of indolylmethylglucosinolic acid. It is a conjugate base of an indolylmethylglucosinolic acid.,216.0,-0.1,"InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16+/m1/s1","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate",
52921890,CC[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O,"The molecule is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E1(1-).",98.0,2.4,"InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18-,19+/m0/s1","(5S,6Z,8E,10E,12R,14Z,16E,18S)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid",
11629084,C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,"The molecule is a member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza It has a role as a plant metabolite, an anti-inflammatory agent, an antioxidant, a hypoglycemic agent, an osteogenesis regulator, an apoptosis inducer, a hepatoprotective agent, a neuroprotective agent, a cardioprotective agent, an autophagy inhibitor, an antidepressant and an antineoplastic agent. It is a polyphenol, a member of 1-benzofurans, an enoate ester, a dicarboxylic acid and a member of catechols.",278.0,4.0,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31-,32+/m1/s1","(2R)-2-[(E)-3-[(2R,3R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid",[C][=C][C][=Branch2][#Branch1][=Branch2][=C][Branch2][#Branch1][Ring2][C][=C][Ring1][=Branch1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][/C][=C][/C][=C][C@H1][Branch2][Ring1][=C][C@@H1][Branch1][=N][O][C][Ring1][Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch2][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O][C@H1][Branch1][S][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O][O][O]
129626825,CC(=CCC/C(=C/CSC[C@@H](C(=O)[O-])[NH3+])/C)C,The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-polyprenyl-L-cysteine; major species at pH 7.3. It is a tautomer of a S-polyprenyl-L-cysteine.,93.1,1.3,"InChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-17-9-12(14)13(15)16/h5,7,12H,4,6,8-9,14H2,1-3H3,(H,15,16)/b11-7+/t12-/m0/s1","(2R)-2-azaniumyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylpropanoate",[C][C][=Branch2][Ring1][Branch1][=C][C][C][/C][=Branch1][=C][=C][/C][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][/C][C]
2911,C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O,"The molecule is a member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as an antiparkinson drug, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary alcohol, a member of piperidines and a tertiary amino compound.",23.5,3.9,"InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2",1-cyclopentyl-1-phenyl-3-piperidin-1-ylpropan-1-ol,[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
129011031,C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)[O-])[NH3+])(C(=O)[O-])O)C(=O)C(=O)[O-],The molecule is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the amino group of staphyloferrin B; major species at pH 7.3. It is a conjugate base of a staphyloferrin B.,273.0,-5.5,"InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/p-2/t8-,16-/m0/s1",(2S)-2-[2-[[(2S)-2-azaniumyl-2-carboxylatoethyl]amino]-2-oxoethyl]-4-[2-[(4-carboxylato-4-oxobutanoyl)amino]ethylamino]-2-hydroxy-4-oxobutanoate,[C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C@][Branch1][P][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
8174,CCCCCCCCCCO,The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has a role as a metabolite and a protic solvent. It is a primary alcohol and a fatty alcohol.,20.2,4.6,"InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3",decan-1-ol,[C][C][C][C][C][C][C][C][C][C][O]
44587217,C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC=O)C)C)N(C)C,"The molecule is a steroid alkaloid that is 5alpha-pregn-2-ene-4-one substituted by a N-formylamino group at position 3 and a N,N-dimethylamino group at position 20. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antiplasmodial drug. It is a steroid alkaloid, a member of formamides and an enone. It derives from a hydride of a 5alpha-pregnane.",49.4,5.0,"InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)/t15-,16-,17+,18-,19-,20-,23+,24+/m0/s1","N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]formamide",[C][C@@H1][Branch2][Ring2][#Branch1][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][N][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=N][C][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][N][C][=O][C][C][N][Branch1][C][C][C]
8316,C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O,The molecule is a naphthalenesulfonic acid and an aminonaphthalene. It has a role as a mutagen. It derives from a 2-naphthol.,109.0,0.9,"InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)",4-amino-3-hydroxynaphthalene-1-sulfonic acid,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
57339289,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O)[NH3+])[NH3+])CO)O)O,The molecule is an organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-N-acetylparomamine.,204.0,-4.8,"InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+2/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1","[(1S,2R,3R,4S,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-azaniumyl-3,4-dihydroxycyclohexyl]azanium",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Branch2][O][C@@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][=C][C][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][NH3+1][NH3+1][C][O][O][O]
10334284,CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)OC)O,"The molecule is an organic tricyclic compound that is 1H-phenalen-1-one which is substituted by hydroxy groups at positions 3,4,7, and 9, by a methoxy group at position 2, and by a methyl group at position 6. It is a collagenase inhibitor produced by Aspergillus niger. It has a role as an EC 3.4.24.3 (microbial collagenase) inhibitor and an Aspergillus metabolite. It is an organic tricyclic compound, an enone and a member of phenols. It derives from a hydride of a phenalene.",107.0,2.8,"InChI=1S/C15H12O6/c1-5-3-6(16)10-12-9(5)7(17)4-8(18)11(12)14(20)15(21-2)13(10)19/h3-4,17-20H,1-2H3","4,6,7,9-tetrahydroxy-8-methoxy-3-methylphenalen-1-one",[C][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][C][=Branch2][Ring1][Branch1][=C][Branch1][P][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][O][O][C][O]
9810996,CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC,"The molecule is a dipeptide composed of N-(3,3-dimethylbutyl)-L-aspartic acid and methyl L-phenylalanate units joined by a peptide linkage. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent.",105.0,-0.1,"InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1","(3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid",[C][C][Branch1][C][C][Branch1][C][C][C][C][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C]
51351812,CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)[O-])C)CCC(=O)[O-])/CC4=O)C,The molecule is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin. It is a conjugate base of a dinoflagellate luciferin(1-).,170.0,4.4,"InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1","(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylate",
5461136,C[As]([O-])[O-],The molecule is an arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid. It derives from an arsonite(2-). It is a conjugate base of a methylarsonous acid.,46.1,,InChI=1S/CH3AsO2/c1-2(3)4/h1H3/q-2,methyl(dioxido)arsane,[C][As][Branch1][C][O-1][O-1]
54749447,C(=C(/C=C(/C(=O)[O-])\\[O-])\\C(=O)[O-])\\C(=O)O,"The molecule is tricarboxylate anion of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid.",141.0,1.3,"InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1-","(Z,4Z)-4-(carboxymethylidene)-2-oxidopent-2-enedioate",
70697865,C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)OC(=O)C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)O,"The molecule is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.",473.0,-1.6,"InChI=1S/C67H102O32/c1-27(2)10-13-36(71)28(3)67(84)44(96-64-58(91-29(4)70)54(38(73)25-89-64)98-63-57(45(74)37(72)24-88-63)97-59(83)30-18-39(85-7)55(87-9)40(19-30)86-8)21-35-33-12-11-31-20-32(14-16-65(31,5)34(33)15-17-66(35,67)6)92-61-51(80)49(78)47(76)43(95-61)26-90-60-53(82)50(79)56(42(23-69)94-60)99-62-52(81)48(77)46(75)41(22-68)93-62/h11,18-19,27-28,32-35,37-38,41-54,56-58,60-64,68-69,72-82,84H,10,12-17,20-26H2,1-9H3/t28-,32-,33+,34-,35-,37+,38-,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54-,56+,57+,58+,60+,61+,62-,63-,64-,65-,66-,67+/m0/s1","[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trimethoxybenzoate",[C][C@@H1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C@][Branch2][N][N][C@H1][Branch2][Branch2][#Branch1][C][C@@H1][C@@][Ring1][Branch1][Branch2][#Branch1][=C][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][C@@][Ring1][=Branch1][Branch2][=Branch1][=C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Branch1][#C][C@H1][Branch2][Branch1][#Branch2][C@@H1][Branch2][Branch1][Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O][C][C][O][C@H1][C@@H1][Branch2][Branch1][=Branch1][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O][C@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O][O][C][=Branch1][C][=O][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][=Branch1][C][=O][C][O]
331383,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C,"The molecule is a C21-steroid that is cortisone in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. It is a 21-oxo steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid, an 11-oxo steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.",88.5,1.8,"InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,11,14-15,18,26H,3-8,10H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1","2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde",[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][=Branch1][C][=O][C][C@][Branch2][Ring1][C][C@H1][Ring1][#Branch1][C][C][C@@][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][=O][O][C]
10316307,C1=CC=C(C(=C1)C2=NC(C3=CN=C(N3C4=C2C=C(C=C4)Cl)CO)O)F,"The molecule is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at positions 2 and 4. It is the minor metabolite of the anesthetic, midazolam. It has a role as a drug metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound and an aromatic primary alcohol. It derives from a midazolam.",70.6,2.1,"InChI=1S/C18H13ClFN3O2/c19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)22-18(25)15-8-21-16(9-24)23(14)15/h1-8,18,24-25H,9H2","8-chloro-6-(2-fluorophenyl)-1-(hydroxymethyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-4-ol",[C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][=Branch2][C][=C][N][=C][Branch1][P][N][Ring1][Branch1][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][O][O][F]
11954144,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)[C@@H](C[C@]34C)F,"The molecule is an androstanoid that is androst-4-ene substituted by an alpha-fluoro group at position 2 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a fluorinated steroid and an androstanoid. It derives from a testosterone.",37.3,3.8,"InChI=1S/C19H27FO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h9,12-15,17,22H,3-8,10H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1","(2R,8R,9S,10R,13S,14S,17S)-2-fluoro-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C][C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C@][Ring1][S][Ring1][#Branch1][C][F]
2531,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl,"The molecule is an imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an inhibitor of calmodulin, a calcium binding messenger protein. It has a role as an inhibitor.",18.0,10.0,"InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1","1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium",[C][=C][C][=Branch2][Branch1][#C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=C][N+1][=Branch1][Ring2][=C][Ring1][Branch1][C][C][Branch1][#C][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][O][C][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl]
6726,CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3,"The molecule is an N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. It has a role as an antiemetic, a cholinergic antagonist, a central nervous system depressant, a local anaesthetic and a H1-receptor antagonist.",6.5,3.6,"InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3",1-benzhydryl-4-methylpiperazine,[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
134814695,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)[O-])O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a monocarboxylic acid anion and organophosphate oxoanion resulting from the deprotonation of both the carboxy group and the phosphate group of ditrans,polycis-dodecaprenyl phosphate-GalA. The major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate-GalA.",169.0,19.6,"InChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1","(2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate",
522689,[F-].[K+],The molecule is a fluoride salt having K+ as the counterion. It has a role as a poison. It is a fluoride salt and a potassium salt.,0.0,,InChI=1S/FH.K/h1H;/q;+1/p-1,potassium;fluoride,[F-1].[K+1]
53344620,C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)N4CCCC4,"The molecule is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a methyl[(3R,4R)-4-methyl-1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]nitrilo group. It is a potent JAK3-selective chemical probe. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a pyrrolopyrimidine, a tertiary amino compound, a N-acylpiperidine and a N-acylpyrrolidine.",68.4,2.1,"InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1","[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone",[C][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1]
21976318,CCCCCCCC(CC(=O)[O-])O,"The molecule is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy saturated fatty acid anion, a medium-chain fatty acid anion and a 3-hydroxy fatty acid anion. It is a conjugate base of a 3-hydroxydecanoic acid.",60.4,3.2,"InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1",3-hydroxydecanoate,[C][C][C][C][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O]
53860028,C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1)O,The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-threonine. It derives from a L-threonine and a L-proline.,98.7,-4.3,"InChI=1S/C9H16N2O4/c1-5(12)7(9(14)15)11-8(13)6-3-2-4-10-6/h5-7,10,12H,2-4H2,1H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1","(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid",[C][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][O]
70698333,C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C=O,The molecule is a pentacyclic triterpenoid that is beta-amyrin carrying two oxo substituents at positions 11 and 30. It is a cyclic terpene ketone and a pentacyclic triterpenoid. It derives from a beta-amyrin.,54.4,6.4,"InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbaldehyde",[C][C@][C][C][C@][Branch2][Branch1][=Branch1][C][C@H1][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C@@H1][C@][Branch2][Ring2][=Branch1][C][C][C@@H1][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch1][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][#Branch2][Branch1][N][C@@][Ring1][#C][Branch1][=Branch1][C][C][Ring2][Ring1][#Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][C][C][=O]
25203302,C1=C(C=C(C(=C1Br)[O-])Br)C(=O)[O-],"The molecule is dianon of 3,5-dibromo-4-hydroxybenzoic acid arising from deprotonation of both the carboxy and phenolic functions. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid.",63.2,3.8,"InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-2","3,5-dibromo-4-oxidobenzoate",[C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][O-1][Br][C][=Branch1][C][=O][O-1]
5941539,CC(C)C1=CC(=CC(=C1O)C(C)C)/C=C(\\C#N)/C(=O)NCCCC2=CC=CC=C2,"The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enoic acid with the amino group of 3-phenylpropylamine. It has a role as a vascular endothelial growth factor receptor antagonist. It is an enamide, a member of phenols, a nitrile, a monocarboxylic acid amide and a secondary carboxamide.",73.1,5.8,"InChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)/b21-13+","(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide",
5280891,CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\\CCCC(=O)O)O,The molecule is a thromboxane obtained by formal oxidation of the hemiacetal hydroxy function of thromboxane B2. It has a role as a human metabolite. It derives from a thromboxane B2. It is a conjugate acid of an 11-dehydro-thromboxane B2(1-).,104.0,2.6,"InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1","(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid",
70698002,CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)C(=O)O,"The molecule is a pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triol and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane.",98.0,6.6,"InChI=1S/C30H48O5/c1-17(2)18-9-12-30(25(34)35)14-13-28(5)19(23(18)30)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19+,20+,21+,22+,23+,24-,26-,27-,28+,29+,30-/m0/s1","(1R,3aS,5aR,5bR,7aR,8R,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",[C][C][=Branch1][C][=C][C@@H1][C][C][C@][Branch2][Branch1][Ring2][C@H1][Ring1][Branch1][C@H1][C][C][C@H1][C@][Branch1][O][C@@][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][#Branch2][C][Branch2][Ring1][N][C][C][C@@H1][C@@][Ring1][#Branch2][Branch2][Ring1][C][C][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@@][Ring1][=Branch1][Branch1][C][C][C][O][O][O][C][C][C][=Branch1][C][=O][O]
6440428,CCCC/C=C\\CCCCCCCCCCCCO,The molecule is a long-chain fatty alcohol that is stearyl alcohol which has been dehydrogenated to introduce a cis double bond between positions 13 and 14.,20.2,7.4,"InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,19H,2-4,7-18H2,1H3/b6-5-",(Z)-octadec-13-en-1-ol,
53239710,C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)NC(=O)C)NC(=O)C)O,"The molecule is a triply-charged organophosphate oxoanion resulting from deprotonation of the diphosphate and carboxy groups of 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate.",304.0,15.5,"InChI=1S/C73H119N3O17P2/c1-49(2)27-17-28-50(3)29-18-30-51(4)31-19-32-52(5)33-20-34-53(6)35-21-36-54(7)37-22-38-55(8)39-23-40-56(9)41-24-42-57(10)43-25-44-58(11)45-26-46-59(12)47-48-88-94(84,85)93-95(86,87)92-73-66(76-63(16)79)69(67(80)60(13)89-73)90-72-65(75-62(15)78)64(74-61(14)77)68(81)70(91-72)71(82)83/h27,29,31,33,35,37,39,41,43,45,47,60,64-70,72-73,80-81H,17-26,28,30,32,34,36,38,40,42,44,46,48H2,1-16H3,(H,74,77)(H,75,78)(H,76,79)(H,82,83)(H,84,85)(H,86,87)/p-3/b50-29+,51-31+,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-,59-47-/t60-,64-,65+,66-,67+,68+,69-,70+,72-,73?/m1/s1","(2S,3S,4R,5S,6R)-4,5-diacetamido-6-[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-methyl-6-[oxido-[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxyoxan-4-yl]oxy-3-hydroxyoxane-2-carboxylate",
70679075,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O,The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.,169.0,10.9,"InChI=1S/C41H81NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-36(45)42-33(31-50-41-40(49)39(48)38(47)35(30-43)51-41)37(46)34(44)28-25-22-19-17-16-18-21-24-27-32(2)3/h32-35,37-41,43-44,46-49H,4-31H2,1-3H3,(H,42,45)/t33-,34+,35+,37-,38+,39-,40+,41+/m0/s1","N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]octadecanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O]
5281671,CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C,"The molecule is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 3 and a 2,2-dimethyl pyran group across positions 7 and 8. It has a role as a plant metabolite and an antineoplastic agent. It is a trihydroxyflavone and an extended flavonoid.",96.2,5.5,"InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3","2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one",[C][C][=Branch2][Branch1][Branch1][=C][C][C][=C][Branch2][Ring1][S][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=Branch2][Ring1][C][=C][C][=C][Ring1][Branch2][C][=C][C][Branch1][Ring2][O][Ring1][=Branch1][Branch1][C][C][C][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C]
86289120,C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)S(=O)(=O)O,The molecule is a carbohydrate sulfonate that is D-fructofuranose in which the hydroxy group at at position 6 is replaced by a sulfo group. It has a role as a metabolite. It derives from a D-fructofuranose. It is a conjugate acid of a 6-deoxy-6-sulfo-D-fructofuranose(1-).,153.0,-3.3,"InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6?/m1/s1","[(2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanesulfonic acid",[C][Branch2][Ring1][Branch1][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C][Branch1][Ring2][O][Ring1][Branch1][Branch1][Ring1][C][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
13633097,CC1=CSC(=C1N([C@@H](C)COC)C(=O)CCl)C,"The molecule is the (S)-enantiomer of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide. It is the active enantiomer of dimethenamid, a herbicide applied to the soil to control various broad-leaved weeds and grasses. It has a role as a herbicide, an agrochemical and an antimitotic. It is an enantiomer of a (R)-dimethenamid.",57.8,2.6,"InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m0/s1","2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide",[C][C][=C][S][C][=Branch2][Ring1][Ring2][=C][Ring1][Branch1][N][Branch1][Branch2][C@@H1][Branch1][C][C][C][O][C][C][=Branch1][C][=O][C][Cl][C]
10105842,C[N+](C)(C)[C@@H](CC1=CN=C(N1)SC)C(=O)[O-],"The molecule is an amino acid betaine that is ergothioneine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has been isolated from the deepwater (500-1,600 m) marine sponge Macandrewia azorica. It has a role as a marine metabolite and an animal metabolite. It is an amino-acid betaine, a member of imidazoles and a methyl sulfide. It derives from an ergothioneine.",94.1,1.5,"InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15)/t8-/m0/s1",(2S)-3-(2-methylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate,[C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=N][C][C][=C][N][=C][Branch1][Ring2][N][Ring1][Branch1][S][C][C][=Branch1][C][=O][O-1]
5018,CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl,"The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 7 and a hydroxy substituent at position 8. It has a role as a dopaminergic antagonist. It is a benzazepine, an organochlorine compound and a tertiary amino compound.",23.5,4.0,"InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3","8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol",[C][N][C][C][C][=C][C][=Branch2][Ring1][Branch2][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Cl]
70678902,CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC/C=C\\CCCCCC,"The molecule is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively.",152.0,12.6,"InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40+,41+,42-,43+/m1/s1","[(2S)-1-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-11-enoate",
10465927,C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)CN,"The molecule is a tripeptide composed of glycine, L-alanine and L-alanine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.",122.0,-3.9,"InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoic acid,[C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N]
3858,C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O,The molecule is a dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has a role as a bacterial xenobiotic metabolite. It derives from a succinic acid. It is a conjugate acid of a 2-benzylsuccinate(2-) and a (R)-2-benzylsuccinate.,74.6,1.2,"InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)",2-benzylbutanedioic acid,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
11953899,C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C#N)C3=CC=CC=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"The molecule is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, an O-acyl carbohydrate, a disaccharide derivative and a nitrile. It derives from a trans-cinnamic acid.",288.0,-2.1,"InChI=1S/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19-,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1","[(3R,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(S)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate",[C][C@H1][Branch2][Branch1][#Branch1][C@@H1][Branch2][Branch1][C][C@H1][Branch2][Ring2][=N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][O][O][O][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
23706902,C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)[O-])CO4)O)O)C.[Na+],"The molecule is an organic sodium salt that is monosodium salt of eurysterol B sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It contains a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.",125.0,,"InChI=1S/C27H44O7S.Na/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25;/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32);/q;+1/p-1/b7-5+;/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+;/m1./s1","sodium;[(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] sulfate",[C][C@H1][Branch1][=Branch2][/C][=C][/C][C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring2][=N][C][C][C@H1][C@@][Ring1][=Branch1][C][C@H1][Branch2][Ring1][P][C@@][Branch2][Ring1][N][C@@][Ring1][=Branch1][Branch2][Ring1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][O][Ring1][S][O][O][C].[Na+1]
70679234,C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCO)[O-],"The molecule is an organic anion that is the monoanion obtained by the deprotonation of the 2-hydroxy group of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is a conjugate base of a 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione.",77.4,1.1,"InChI=1S/C12H10O4/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16/h1-4,13-14H,5-6H2/p-1","2-(2-hydroxyethyl)-3,4-dioxonaphthalen-1-olate",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][#C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][=O][C][C][O][O-1]
12309527,C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O,"The molecule is a hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3alpha,- 12beta- and 14beta-positions. It is a 12beta-hydroxy steroid, a 14beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.",87.0,1.1,"InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17-,18+,19-,21+,22+,23+/m1/s1","3-[(3R,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one",[C][C@][C][C][C@H1][Branch2][Ring2][O][C][C@H1][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C@H1][Branch2][Ring1][O][C@][Branch2][Ring1][=Branch1][C@@][Ring1][=Branch1][Branch1][S][C][C][C@@H1][Ring1][Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C][O][O]
5320946,COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O,"The molecule is a monomethoxyflavone that is the 7-methyl ether derivative of kaempferol. It has a role as a plant metabolite. It is a trihydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a kaempferol.",96.2,2.2,"InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3","3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one",[C][O][C][=C][C][=Branch2][Ring1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
90658487,C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O,"The molecule is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.",417.0,-0.9,"InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@@H1][Branch2][Ring2][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
25113191,CCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,The molecule is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; the major species at pH 7.3. It is a fatty acyl-AMP(1-) and a saturated fatty acyl-AMP(1-). It is a conjugate base of a dodecanoyl-AMP.,195.0,2.1,"InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/p-1/t15-,18-,19-,22-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoyl phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O]
6436173,C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C,"The molecule is a semisynthetic member of the class of rifamycins and non-systemic gastrointestinal site-specific broad spectrum antibiotic. Used in the treatment of traveller's diarrhoea, hepatic encephalopathy and irritable bowel syndrome. It has a role as a gastrointestinal drug, an orphan drug and an antimicrobial agent. It is a member of rifamycins, an acetate ester, a lactam, an organic heterohexacyclic compound, a macrocycle, a semisynthetic derivative and a cyclic ketal.",198.0,6.9,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1","[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",
97142,COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O)OC,"The molecule is a tetramethoxyflavone that is the 5,7,3',4'-tetramethy-derivative of quercetin. It has a role as a plant metabolite. It is a tetramethoxyflavone and a member of flavonols. It derives from a quercetin.",83.4,2.9,"InChI=1S/C19H18O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,21H,1-4H3","2-(3,4-dimethoxyphenyl)-3-hydroxy-5,7-dimethoxychromen-4-one",[C][O][C][=C][Branch2][Ring2][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch1][O][C][O][C][O][O][C]
136041719,C(C[C@@H](CC(=O)NCCC[C@@H](CC(=O)NCCC[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@@H]([C@H](N2)[C@@H](C[NH3+])O)C(=O)[O-])CO)OC(=O)N)O)[NH3+])[NH3+])[NH3+])C[NH3+],"The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin D acid.",426.0,-9.4,"InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1","(4S,5S)-2-[[(2R,3R,4S,5R,6R)-3-[[(3S)-3-azaniumyl-6-[[(3S)-3-azaniumyl-6-[[(3S)-3,6-bis(azaniumyl)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-[(1R)-2-azaniumyl-1-hydroxyethyl]-4,5-dihydro-1H-imidazol-3-ium-4-carboxylate",[C][Branch2][#Branch1][#Branch2][C][C@@H1][Branch2][#Branch1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][=Branch1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Branch1][Branch2][C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch2][Ring2][N][C@H1][Branch2][Ring2][C][C@H1][Branch2][Ring1][N][O][C@H1][Ring1][=Branch1][N][C][=NH1+1][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][N][Ring1][Branch1][C@@H1][Branch1][Ring1][C][NH3+1][O][C][=Branch1][C][=O][O-1][C][O][O][C][=Branch1][C][=O][N][O][NH3+1][NH3+1][NH3+1][C][NH3+1]
72193820,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-).",409.0,7.1,"InChI=1S/C55H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriaconta-19,22,25,28-tetraenethioate",
761520,COC1=CC=C(C=C1)SCCC2=CC=NC=C2,"The molecule is a member of the class of pyridines that is 2-(pyridin-4-yl)ethane-1-thiol in which the thiol hydrogen is replaced by a 4-methoxyphenyl group. It has a role as a VEGF activator. It is a member of pyridines, a monomethoxybenzene and an aryl sulfide. It is a conjugate base of a GS4012 free base(1+).",47.4,3.3,"InChI=1S/C14H15NOS/c1-16-13-2-4-14(5-3-13)17-11-8-12-6-9-15-10-7-12/h2-7,9-10H,8,11H2,1H3",4-[2-(4-methoxyphenyl)sulfanylethyl]pyridine,[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1]
2723810,C(=O)[O-].[Na+],The molecule is an organic sodium salt which is the monosodium salt of formic acid. It has a role as a buffer and an astringent. It contains a formate.,40.1,,"InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1",sodium;formate,[C][=Branch1][C][=O][O-1].[Na+1]
91819816,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](CCC(=O)[O-])O)O,The molecule is a 2-hydroxyglutaryl-CoA(5-) that results from the removal of all five protons from the phosphate and carboxylic acid groups of (R)-2-hydroxyglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxyglutaryl-CoA.,461.0,-6.1,"InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1","(4R)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-hydroxy-5-oxopentanoate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][O][O]
440236,CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O,The molecule is a L-glutamic acid derivative. It has a role as an Escherichia coli metabolite. It derives from a L-gamma-glutamyl phosphate. It is a conjugate acid of a N-acetyl-L-gamma-glutamyl phosphate(3-).,150.0,-2.3,"InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1",(2S)-2-acetamido-5-oxo-5-phosphonooxypentanoic acid,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
86583397,C1C(=O)[C@H]([C@H]([C@@H]([C@@]1(COP(=O)([O-])[O-])O)O)O)O,The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-epi-5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-epi-5-epi-valiolone 7-phosphate.,170.0,-4.8,"InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5-,6+,7-/m1/s1","[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl phosphate",[C][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@@][Ring1][#Branch1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O][O]
9875401,C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl,"The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-chlorothiophene-2-carboxylic acid with the amino group of 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one. An anticoagulant used for prophylaxis of venous thromboembolism in patients with knee or hip replacement surgery. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of thiophenes, an organochlorine compound, an oxazolidinone, a member of morpholines, a lactam, an aromatic amide and a monocarboxylic acid amide.",116.0,2.5,"InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1","5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide",[C][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][=Branch1][O][C][Ring1][Branch1][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][Cl]
440834,C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O,"The molecule is a leucoanthocyanidin that is the 3-deoxy derivative of (2R,3S,4S)-leucocyanidin. It is a pentahydroxyflavan and a leucoanthocyanidin. It derives from a (2R,3S,4S)-leucocyanidin.",110.0,1.3,"InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1","(2S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol",[C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
86289455,CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)[O-])OO,"The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HPE(8,10,14)TrE.",69.6,6.6,"InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/p-1/b11-8-,13-10-,17-14+/t19-/m0/s1","(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoate",
5353,COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CC=N3,"The molecule is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has a role as a cardiotonic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an adenosine A1 receptor antagonist. It is an imidazopyridine and a sulfoxide.",87.1,1.2,"InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)","2-(2-methoxy-4-methylsulfinylphenyl)-1H-imidazo[4,5-b]pyridine",[C][O][C][=C][Branch1][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][C][C][=N][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=N][Ring1][#Branch1]
5283468,CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(CO)O,The molecule is a 1-monoglyceride where the acyl group is oleoyl. It has a role as a plant metabolite. It is a 1-acylglycerol 18:1 and a monooleoylglycerol. It derives from an oleic acid.,66.8,6.5,"InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-","2,3-dihydroxypropyl (Z)-octadec-9-enoate",
69602,CC(=O)NCCC1=CN=CN1,The molecule is a member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. It has a role as a human metabolite. It is a member of acetamides and a member of imidazoles. It derives from a histamine.,57.8,-0.4,"InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)",N-[2-(1H-imidazol-5-yl)ethyl]acetamide,[C][C][=Branch1][C][=O][N][C][C][C][=C][N][=C][N][Ring1][Branch1]
441005,CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C,"The molecule is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,8aR-enantiomer). It is a delta-cadinene and a cadinene. It is an enantiomer of a (-)-delta-cadinene.",0.0,3.8,"InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1","(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene",[C][C][=C][C@H1][C@@H1][Branch1][=C][C][C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][C][Branch1][C][C][C]
5707,CC1=C(C(=CC=C1)C)NC2=NCCCS2,"The molecule is a methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties. It has a role as an emetic, an alpha-adrenergic agonist, a sedative, a muscle relaxant and an analgesic. It is a methylbenzene, a 1,3-thiazine and a secondary amino compound. It is a conjugate base of a xylazine(1+).",49.7,2.8,"InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)","N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine",[C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][C][C][S][Ring1][=Branch1]
133052557,CCCCCCCCCCCCCCCC1=CC(=C(C=C1)C(=O)O)OC(=O)C,"The molecule is a member of benzoic acids, a carboxylic ester and a member of salicylates. It derives from an acetylsalicylic acid.",63.6,9.0,"InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(24(26)27)23(19-21)28-20(2)25/h17-19H,3-16H2,1-2H3,(H,26,27)",2-acetyloxy-4-pentadecylbenzoic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=Branch1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C]
45480588,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)OC(=O)C)OC)OC)O)O)OC)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC)OC)O)O,The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.,508.0,10.6,"InChI=1S/C95H164N4O34/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-46-49-63(101)51-65(102)98-64(50-62-47-44-43-45-48-62)87(111)99-66(88(112)97-54(3)86(110)96-53(2)52-121-90-73(109)78(116-12)74(115-11)58(7)125-90)55(4)122-93-80(69(105)67(103)56(5)124-93)132-92-72(108)77(68(104)57(6)123-92)130-94-85(120-16)82(118-14)76(60(9)127-94)129-91-71(107)70(106)79(83(133-91)89(113)114)131-95-84(119-15)81(117-13)75(59(8)126-95)128-61(10)100/h43-45,47-48,53-60,63-64,66-85,90-95,101,103-109H,17-42,46,49-52H2,1-16H3,(H,96,110)(H,97,112)(H,98,102)(H,99,111)(H,113,114)/t53-,54+,55+,56-,57-,58-,59-,60-,63?,64+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80+,81+,82+,83-,84-,85-,90?,91+,92-,93?,94-,95-/m0/s1","(2S,3S,4R,5R,6R)-3-[(2S,3S,4R,5R,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-2-[(3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3R)-4-[[(2R)-1-[[(2S)-1-[(3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-(3-hydroxydotriacontanoylamino)-3-phenylpropanoyl]amino]-4-oxobutan-2-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][=C][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch2][=N][C@@H1][Branch1][C][C][O][C][C@@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][#Branch1][=C][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch2][=Branch1][Branch2][C@@H1][Branch2][=Branch1][C][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch2][Ring2][P][C@H1][Branch2][Ring2][N][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][C@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][O][C][O][C][O][O][O][C][O][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][O][C][C@@H1][Branch2][Ring1][C][C@@H1][Branch1][=N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][O][C][O][O]
10400369,C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O,The molecule is a D-fructofuranose 1-phosphate in which the anomeric centre has beta-configuration. It is a conjugate acid of a beta-D-fructofuranose 1-phosphate(2-).,157.0,-3.9,"InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1","[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate",[C][Branch2][Ring1][#C][C@@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@][Branch1][Ring2][O][Ring1][Branch1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O]
21625899,C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C,"The molecule is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a member of oxolanes, a diol and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.",49.7,7.2,"InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1","(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",[C][C@@][C][C][C@@H1][Branch2][Ring2][Ring2][C@H1][Ring1][Branch1][C][C][C@H1][C@][Ring1][=Branch2][Branch2][Ring1][#Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][C][C@@][Branch1][P][C][C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][O][C]
24778881,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC,The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (15Z)-tetracosenoyl respectively. It derives from an octadecanoic acid and a (15Z)-tetracosenoic acid.,111.0,17.9,"InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,48H,6-19,21,23-47H2,1-5H3/b22-20-/t48-/m1/s1",[(2R)-3-octadecanoyloxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,
213043,COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC,"The molecule is an aminopyrimidine that is 5-methylpyrimidine-2,4-diamine in which one of the hydrogens of the methyl group has been replaced by a 2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl group. It is an aminopyrimidine, a member of chromenes and a member of cyclopropanes.",106.0,2.5,"InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)","5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine",[C][O][C][=C][Branch2][Ring2][Branch1][C][=C][Branch1][=C][C][=C][C][Branch1][Ring2][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][Ring2][=C][Ring1][=N][C][C][=C][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][N][O][C]
10447175,CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)O)O,"The molecule is a hydroxyoctadecatrienoic acid that consists of 10E,12Z,15Z-octadecatrienoic acid bearing an additional 9-hydroxy substituent. It has a role as a metabolite. It is a hydroxy fatty acid and a HOTrE. It is a conjugate acid of a 9-HOTrE(1-).",57.5,4.7,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+","(10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid",
5270765,C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O,"The molecule is an alkaloid that is manzamine A with a hydroxy substituent at position 8. Isolated from Pachypellina and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a metabolite, an anti-HSV-2 agent and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines. It derives from a manzamine A.",75.6,5.3,"InChI=1S/C36H44N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h1,4,7,11-15,18,23,25,29,34,38,41-42H,2-3,5-6,8-10,16-17,19-22,24H2/b4-1-,12-7-/t25-,29-,34+,35-,36-/m0/s1","(1R,2R,4R,5Z,12R,13S,16Z)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol",
49866464,CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,The molecule is a purine ribonucleoside 5'-monophosphate having 2-methyladenine as the nucleobase. It has a role as a metabolite. It derives from an adenosine 5'-monophosphate.,186.0,-3.1,"InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1","[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",[C][C][=N][C][=Branch2][Ring2][=Branch2][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][N]
6736,CC1=CNC2=CC=CC=C12,The molecule is a methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. It has a role as a mammalian metabolite and a human metabolite.,15.8,2.6,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",3-methyl-1H-indole,[C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
53354908,COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)OC,"The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3 and 7 and methoxy groups at positions 5 and 6. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of dihydroflavonols, a dihydroxyflavanone, a dimethoxyflavanone and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone.",85.2,1.9,"InChI=1S/C17H16O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3/t14-,15+/m0/s1","(2R,3R)-3,7-dihydroxy-5,6-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one",[C][O][C][=C][Branch2][Ring1][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][Ring1][=Branch2][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
54675756,C(=C\\C(=O)O)\\C=C(/C(=O)O)\\O,"The molecule is a hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2E,4Z); 2-hydroxylated cis,cis-muconic acid It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid. It derives from a muconic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxymuconate(2-).",94.8,0.1,"InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1-,4-2+","(2E,4Z)-2-hydroxyhexa-2,4-dienedioic acid",
18618641,O.O.O.[O-]S(=O)(=O)[O-].O=[V+2],The molecule is a hydrate that is the trihydrate form of vanadyl sulfate. It has a role as a hypoglycemic agent and an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor.,109.0,,"InChI=1S/H2O4S.3H2O.O.V/c1-5(2,3)4;;;;;/h(H2,1,2,3,4);3*1H2;;/q;;;;;+2/p-2",oxovanadium(2+);sulfate;trihydrate,[O].[O].[O].[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[O][=V+2]
146026564,CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5,"The molecule is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-isoleucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin (1-12). It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin (1-12).",655.0,-3.5,"InChI=1S/C72H110N20O19/c1-5-39(4)58(70(110)111)90-65(105)51(36-41-19-23-43(94)24-20-41)89-67(107)54-16-11-33-92(54)69(109)48(14-9-31-80-72(77)78)84-59(99)44(13-8-30-79-71(75)76)83-66(106)53-15-10-32-91(53)68(108)47(12-6-7-29-73)85-64(104)52(37-55(74)95)88-61(101)46(26-28-57(97)98)82-63(103)50(35-40-17-21-42(93)22-18-40)87-62(102)49(34-38(2)3)86-60(100)45-25-27-56(96)81-45/h17-24,38-39,44-54,58,93-94H,5-16,25-37,73H2,1-4H3,(H2,74,95)(H,81,96)(H,82,103)(H,83,106)(H,84,99)(H,85,104)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,105)(H,97,98)(H,110,111)(H4,75,76,79)(H4,77,78,80)/p+1/t39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1","(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-carboxylato-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-6-azaniumylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoate",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
49859698,CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z)-icosatrienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoyl-CoA(4-).",389.0,1.3,"InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (5Z,11Z,14Z)-icosa-5,11,14-trienethioate",
45480624,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O,"The molecule is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo in which the terminal Kdo residue has alpha anomeric configuration. A branched octasaccharide corresponding to the core oligosaccharide of N. meningitis L3,7,9 type.",822.0,-21.2,"InChI=1S/C58H100N3O48P/c1-14(70)60-25-30(79)27(76)20(9-65)94-50(25)107-49-47(109-110(91,92)93-4-3-59)36(85)39(17(73)6-62)99-56(49)105-46-38(87)55(100-40-16(72)5-58(90,57(88)89)108-42(40)19(75)8-64)101-41(18(74)7-63)48(46)106-53-35(84)33(82)44(24(13-69)98-53)103-54-37(86)45(29(78)22(11-67)96-54)104-51-26(61-15(2)71)31(80)43(23(12-68)97-51)102-52-34(83)32(81)28(77)21(10-66)95-52/h16-56,62-69,72-87,90H,3-13,59H2,1-2H3,(H,60,70)(H,61,71)(H,88,89)(H,91,92)/t16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-,58-/m1/s1","(2R,4R,5R,6R)-5-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[2-aminoethoxy(hydroxy)phosphoryl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=C][#Branch2][C@@H1][Branch2][=C][Branch1][C@H1][Branch2][=N][#C][O][C@@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][N][=Branch2][C@@H1][Branch2][N][Ring2][C@H1][Branch2][O][#Branch2][O][C@@H1][Ring1][=Branch1][O][C@@H1][C@@H1][Branch2][#Branch2][#C][C@H1][Branch2][Branch2][=C][O][C@@H1][Branch2][Branch2][Ring1][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][#Branch1][=Branch2][C@H1][Branch2][#Branch1][Ring2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch1][C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][O][O][C@H1][Branch1][Ring1][C][O][O][O][C@@H1][C@@H1][Branch2][Ring1][#Branch1][C][C@@][Branch1][O][O][C@@H1][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O][C@H1][Branch1][Ring1][C][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C][O][O][O]
70680319,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O,The molecule is a branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups and the reducing-end N-acetyl-beta-D-glucosamine residue is substituted at position 6 by an alpha-L-fucosyl group. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.,680.0,-14.9,"InChI=1S/C56H94N4O40/c1-13-29(70)39(80)42(83)53(88-13)86-12-24-45(37(78)25(49(85)89-24)57-14(2)66)96-52-28(60-17(5)69)38(79)44(22(10-65)94-52)97-54-43(84)46(98-56-48(41(82)33(74)21(9-64)93-56)100-51-27(59-16(4)68)36(77)31(72)19(7-62)91-51)34(75)23(95-54)11-87-55-47(40(81)32(73)20(8-63)92-55)99-50-26(58-15(3)67)35(76)30(71)18(6-61)90-50/h13,18-56,61-65,70-85H,6-12H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55-,56+/m0/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][=N][#C][C@H1][Branch2][=N][#Branch2][C@@H1][Branch2][=N][Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch2][#Branch2][Branch2][C@H1][Branch2][#Branch2][Ring1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch2][Branch2][P][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
91851125,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)OC)O)O)O,"The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.",246.0,-5.3,"InChI=1S/C21H37NO15/c1-6-11(26)14(29)15(30)20(33-6)37-18-17(32-3)12(27)8(4-23)35-21(18)36-16-9(5-24)34-19(31)10(13(16)28)22-7(2)25/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13+,14+,15-,16+,17-,18+,19?,20-,21-/m0/s1","N-[(3R,4R,5S,6R)-2,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][#C][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][O][C][O][O][O]
25203591,C1=C(C=C(OC1O)C(=O)[O-])C(=O)[O-],The molecule is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal.,110.0,0.9,"InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2","2-hydroxy-2H-pyran-4,6-dicarboxylate",[C][=C][Branch1][#C][C][=C][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
594,C(C(C(=O)O)N)S,"The molecule is a sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has a role as a fundamental metabolite. It is an alpha-amino acid, a polar amino acid and a sulfur-containing amino acid. It contains a sulfanylmethyl group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.",64.3,-2.5,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)",2-amino-3-sulfanylpropanoic acid,[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][S]
485851,C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O,"The molecule is an antifungal metabolite of Sordaria araneosa that inhibits protein synthesis. It has a tetracyclic diterpene glycoside structure. It has a role as a protein synthesis inhibitor and an antifungal agent. It is a glycoside, a tetracyclic diterpenoid and a monosaccharide derivative.",123.0,1.5,"InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15-,16+,17-,18-,20+,21+,22-,23-,25+,26+,27+/m1/s1","(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid",[C][C@@H1][C][C][C@@H1][C@@H1][Ring1][Branch1][C][C@@][Branch2][Ring1][S][C@@H1][C][C@][Ring1][#Branch1][Branch2][Ring1][=Branch1][C@][Ring1][Branch1][Branch1][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][=O][C][O][C@H1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][O][O]
121225529,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H](CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,The molecule is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-).,365.0,11.3,"InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-/m1/s1","[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate",
170404,C=C1C=NC2=CC=CC=C12,The molecule is an indole that consists of 3H-indole bearing a methylene substituent at position 3. It has a role as a metabolite.,12.4,1.7,"InChI=1S/C9H7N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H2",3-methylideneindole,[C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
6428178,C1=CC=C2C=C3C=C4C(=CC3=CC2=C1)C5=CC=CC=C5S4,"The molecule is a heteroacene compound consisting of benzothiophene fused to anthracene in a rectilinear arrangement. It is a heteroacene, an organosulfur heterocyclic compound and an organic heteropentacyclic compound.",28.2,6.2,InChI=1S/C20H12S/c1-2-6-14-10-16-12-20-18(11-15(16)9-13(14)5-1)17-7-3-4-8-19(17)21-20/h1-12H,"10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene",[C][=C][C][=C][C][=C][C][=C][C][=Branch1][N][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C]
11794029,CC[C@@H](C)C1=CC(=O)C2=C(O1)C3=C(C=C2CO)C(=O)C4=C(C3=O)C(=CC=C4)O,"The molecule is a naphthochromene that is 4H-naphtho[2,3-h]chromene which is substituted at position 2 by a (2R)-butan-2-yl group, at position 5 by a hydroxymethyl group, at position 11 by a hydroxy group, and at positions 4, 7, and 12 by oxogroups. An antibiotic isolated from Streptomyces sp. cu39, it exerts a potent protecting effect on neuronal cells through suppressing L-glutamate toxicity. It has a role as a metabolite and an antimicrobial agent. It is a member of phenols, a member of benzyl alcohols, a naphthochromene and a member of p-quinones.",101.0,3.3,"InChI=1S/C22H18O6/c1-3-10(2)16-8-15(25)17-11(9-23)7-13-19(22(17)28-16)21(27)18-12(20(13)26)5-4-6-14(18)24/h4-8,10,23-24H,3,9H2,1-2H3/t10-/m1/s1","2-[(2R)-butan-2-yl]-11-hydroxy-5-(hydroxymethyl)naphtho[2,3-h]chromene-4,7,12-trione",[C][C][C@@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][O][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O]
126843499,C([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)OP(=O)(O)O,"The molecule is a aldonolactone phosphate that is D-xylono-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a D-xylono-1,4-lactone. It is a conjugate acid of a D-xylono-1,4-lactone-5-phosphate(2-).",134.0,-3.1,"InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/t2-,3+,4-/m1/s1","[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl dihydrogen phosphate",[C][Branch1][P][C@@H1][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
92389,C1=CC=C(C=C1)OC2=C(C(=C(C=C2)[N+](=O)[O-])N)Cl,"The molecule is a primary amino compound that is aniline in which the phenyl group has been substituted at positions 2, 3, and 6 by chlorine, phenoxy, and nitro groups, respectively. A protoporphyrinogen oxidase (PPO) inhibitor, it is used as a herbicide against a broad range of weeds in a wide range of crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes, an aromatic ether, a C-nitro compound, a substituted aniline and a primary amino compound.",81.1,3.8,"InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2",2-chloro-6-nitro-3-phenoxyaniline,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Cl]
51351667,CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)O,"The molecule is a beta-D-galactoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.",156.0,4.9,"InChI=1S/C24H46O7S2/c1-3-32-33-17-15-13-11-9-7-5-4-6-8-10-12-14-16-20(25)30-18-19-21(26)22(27)23(28)24(29-2)31-19/h19,21-24,26-28H,3-18H2,1-2H3/t19-,21+,22+,23-,24-/m1/s1","[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 15-(ethyldisulfanyl)pentadecanoate",[C][C][S][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][C@@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][O][O][O]
51351799,CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe],The molecule is the cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3. It has a role as a cofactor. It is a conjugate base of a ferroheme c.,109.0,,"InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/p-4","3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-7,12-bis(1-sulfanylethyl)porphyrin-21,23-diid-2-yl]propanoate;iron",[C][C][=C][Branch2][=Branch1][N][C][=C][C][=N][C][=Branch2][Branch1][Branch1][=C][C][=C][Branch2][Ring2][=C][C][=Branch2][Ring2][Branch1][=C][Branch1][Ring2][N-1][Ring1][Branch1][C][=C][C][=Branch2][Ring1][Branch2][=C][Branch1][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][N-1][Ring2][Ring1][Ring2][C][Branch1][C][C][S][C][C][Branch1][C][C][S][C][C][=Branch1][N][=C][Ring2][Ring1][N][C][C][C][=Branch1][C][=O][O-1][C][C][C][C][=Branch1][C][=O][O-1].[Fe]
51351700,CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C,The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2 branched undecasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).,1000.0,-13.2,"InChI=1S/C95H162N2O62P2/c1-34(2)13-9-14-35(3)15-10-16-36(4)17-11-18-37(5)19-12-20-38(6)21-22-138-160(132,133)159-161(134,135)158-86-53(97-40(8)108)64(119)77(49(31-106)147-86)150-85-52(96-39(7)107)63(118)78(48(30-105)146-85)151-91-76(131)80(153-94-84(71(126)60(115)46(28-103)144-94)157-95-83(70(125)59(114)47(29-104)145-95)156-90-74(129)67(122)56(111)43(25-100)141-90)62(117)51(149-91)32-136-87-75(130)79(152-93-82(69(124)58(113)45(27-102)143-93)155-89-73(128)66(121)55(110)42(24-99)140-89)61(116)50(148-87)33-137-92-81(68(123)57(112)44(26-101)142-92)154-88-72(127)65(120)54(109)41(23-98)139-88/h13,15,17,19,38,41-95,98-106,109-131H,9-12,14,16,18,20-33H2,1-8H3,(H,96,107)(H,97,108)(H,132,133)(H,134,135)/b35-15+,36-17+,37-19-/t38?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86?,87+,88-,89-,90-,91+,92+,93-,94-,95-/m1/s1","[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate",
25127112,C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O,"The molecule is a phosphate salt obtained by reaction ruxolitinib with one equivalent of phosphoric acid. Used for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It contains a ruxolitinib.",161.0,,"InChI=1S/C17H18N6.H3O4P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1","(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid",[C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Branch1][Ring2][C][C][#N][N][C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=C][C][=C][N][C][Ring1][Branch1][=N][C][=N][Ring1][=Branch2].[O][P][=Branch1][C][=O][Branch1][C][O][O]
7918,CC(=O)OC(=O)C,The molecule is an acyclic carboxylic anhydride derived from acetic acid. It has a role as a metabolite and a reagent.,43.4,-0.1,InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3,acetyl acetate,[C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C]
24792125,C1CN(CCC1C2=CC=NC=C2)C(=O)C3=NOC(=C3)COC4=CC=CC(=C4)C(F)(F)F,"The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-trifluoromethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and an organofluorine compound.",68.5,3.7,"InChI=1S/C22H20F3N3O3/c23-22(24,25)17-2-1-3-18(12-17)30-14-19-13-20(27-31-19)21(29)28-10-6-16(7-11-28)15-4-8-26-9-5-15/h1-5,8-9,12-13,16H,6-7,10-11,14H2","(4-pyridin-4-ylpiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone",[C][C][N][Branch1][=C][C][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
47472,C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl,"The molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is a member of imidazoles, an aryl sulfide, a dichlorobenzene, a member of monochlorobenzenes, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of a butoconazole(1+).",43.1,6.4,"InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2","1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole",[C][=C][C][=Branch2][Ring2][Ring2][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][S][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][N][C][=C][N][=C][Ring1][Branch1][Cl]
4474580,C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN,"The molecule is a glutamic acid derivative in which one of the amino hydrogens of glutamic acid has been replaced by a 4-amino-1-carboxybutyl group. It has a role as a plant metabolite. It is a glutamic acid derivative, an ornithine derivative, a tricarboxylic acid and a non-proteinogenic alpha-amino acid.",150.0,-5.9,"InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)",2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid,[C][Branch2][Ring1][#Branch2][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][N]
3081970,CC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid. It derives from a rac-lactic acid. It is a conjugate acid of a lactoyl-CoA(4-).,409.0,-5.9,"InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-hydroxypropanethioate",[C][C][Branch2][#Branch1][N][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
53262295,CCC[NH+]1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.[Cl-],The molecule is the anhydrous form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine.,33.5,,"InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1","(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride",[C][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][C][C].[Cl-1]
11883,CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],The molecule is a dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic solvents. It has a role as an explosive.,91.6,2.1,"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3","4-methyl-1,2-dinitrobenzene",[C][C][=C][C][=Branch1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1]
12009,CN1C=CC(=O)NC1=O,The molecule is a pyrimidone that is uracil with a methyl group substituent at position 1. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.,49.4,-1.2,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)","1-methylpyrimidine-2,4-dione",[C][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O]
4383090,CC(C)CCCCCCCCCCCCCCCCC(=O)O,"The molecule is a methyl-branched fatty acid that is nonadecanoic acid substituted by a methyl group at position 18. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a nonadecanoic acid.",37.3,8.2,"InChI=1S/C20H40O2/c1-19(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)",18-methylnonadecanoic acid,[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
91819843,CC(C)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an alk-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpent-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a short-chain fatty acyl-CoA, an alk-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 4-methylpent-2-enoyl-CoA(4-).",389.0,-4.0,"InChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22+,26-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-4-methylpent-2-enethioate",[C][C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
66633409,C=CCC1=CC=C(C=C1)OS(=O)(=O)O,The molecule is an aryl sulfate that is chavicol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and an olefinic compound. It derives from a chavicol. It is a conjugate acid of a chavicol sulfate.,72.0,2.0,"InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)",(4-prop-2-enylphenyl) hydrogen sulfate,[C][=C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
4095,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,"The molecule is a ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a xenobiotic and an environmental contaminant. It is a tertiary amine, a ketone and a member of benzenes. It derives from a heptan-3-one.",20.3,3.9,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3","6-(dimethylamino)-4,4-diphenylheptan-3-one",[C][C][C][=Branch1][C][=O][C][Branch1][O][C][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
20846129,CC[C@@](C)(C(=O)C(=O)O)O,The molecule is the S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of a (S)-3-hydroxy-3-methyl-2-oxopentanoate. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid.,74.6,0.1,"InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1",(3S)-3-hydroxy-3-methyl-2-oxopentanoic acid,[C][C][C@@][Branch1][C][C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][O]
441321,C1C2=CC=CC=C2C3=C1C(=C(C=C3)O)O,The molecule is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 1 and 2. It has a role as a mouse metabolite.,40.5,2.8,"InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2","9H-fluorene-1,2-diol",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
5702546,C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C,"The molecule is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C37H40O9. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a TRPV1 agonist, a plant metabolite, a neurotoxin and an analgesic. It is a diterpenoid, an ortho ester, a tertiary alpha-hydroxy ketone, a member of phenols, a monomethoxybenzene, an organic heteropentacyclic compound, a carboxylic ester and an enone.",121.0,4.5,"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1","[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate",[C][C@@H1][C][C@][Branch2][=Branch1][#C][C@H1][C@H1][C@][Ring1][=Branch1][Branch2][Ring2][S][C@@H1][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C@][Ring1][=Branch1][Branch2][Ring1][=C][C][C][=Branch1][Ring2][=C][Ring1][O][C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][C][O][C@][Branch1][Branch1][O][Ring2][Ring1][#C][Branch1][Branch1][O][Ring2][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=C][C]
643966,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC,"The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)(3-).",256.0,9.1,"InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37-,38-,39-,40+,41-/m1/s1","[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch2][Ring1][#Branch2][C@@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
521280,CC(C)C(CO)O,The molecule is a glycol in which the two hydroxy groups are located at positions 1 and 2 of isopentane. It has a role as a metabolite. It derives from a hydride of an isopentane.,40.5,0.3,"InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3","3-methylbutane-1,2-diol",[C][C][Branch1][C][C][C][Branch1][Ring1][C][O][O]
895,C(CCC(=O)NCCCCCC(=O)O)CCN,The molecule is the N-(6-aminohexanoyl) derivative of 6-aminohexanoic acid It derives from a hexanoic acid. It is a conjugate acid of a N-(6-aminohexanoyl)-6-aminohexanoate. It is a tautomer of a N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion.,92.4,-2.1,"InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)",6-(6-aminohexanoylamino)hexanoic acid,[C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N]
72715759,C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)OS(=O)(=O)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl,"The molecule is a cyclic peptide antibiotic produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a heterodetic cyclic peptide, a cyclic ether, an organochlorine compound, a polyphenol, a peptide antibiotic and an aryl sulfate. It is a conjugate acid of an A47934(2-).",459.0,0.7,"InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1","(1S,2R,19S,22R,34S,37R,40R,52R)-22-amino-5,15,43-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-sulfooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid",[C][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][C][C][=C][C][=Branch2][Ring2][O][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=Branch2][Branch2][C][=C][Branch2][#Branch1][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][Branch2][=Branch1][S][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch2][=Branch1][Ring1][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring2][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=C][Branch2][Ring1][=C][C][=Branch2][Ring1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][N][C][Ring2][Ring2][Branch2][=O][Cl][O][C][=Branch1][C][=O][O][O][Cl][O][O][C][=C][Branch1][#Branch2][C][=C][Ring2][#Branch1][#Branch1][C][=C][Ring1][=Branch1][Cl]
24502,[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[K+].[K+],"The molecule is a potassium salt that is the dipotassium salt of dichromic acid. It has a role as an oxidising agent, an allergen and a sensitiser. It contains a dichromate(2-).",124.0,,InChI=1S/2Cr.2K.7O/q;;2*+1;;;;;;2*-1,dipotassium;oxido-(oxido(dioxo)chromio)oxy-dioxochromium,[O-1][Cr][=Branch1][C][=O][=Branch1][C][=O][O][Cr][=Branch1][C][=O][=Branch1][C][=O][O-1].[K+1].[K+1]
46931172,C(CC(CC(=O)[O-])(C(=O)O)O)C(=O)[O-].[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe],"The molecule is p-cluster from Mo-independent nitrogenases, deprotonated to pH 7.3. Unfortunately, there are no structures available, and one of the O ligands of Fe has actually not been confirmed (hence the X in the name) It has a role as a cofactor.",148.0,,"InChI=1S/C7H10O7.8Fe.H2N.9H2S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;10*1H2/q;;;;;;;;;-1;;;;;;;;;/p-11",azanide;3-carboxy-3-hydroxyhexanedioate;iron;sulfanide,[C][Branch2][Ring1][Ring1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][O-1].[NH2-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe]
20849182,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C,"The molecule is a steroid glucosiduronic acid that is chenodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and a dicarboxylic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholate 3-O-(beta-D-glucuronide)(2-).",174.0,3.6,"InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1","(2S,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Branch1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring2][N][C][C@H1][C@@][Ring1][=Branch1][Branch2][Ring2][Ring1][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][C][O][C]
86289920,CCCC[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2CC4=CC=CC=C4)C5=CC=CC=C5Cl.[Br-],The molecule is an organic bromide salt having 9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-beta-carbolin-2-ium as the counterion It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains a DH334(1+).,8.8,,"InChI=1S/C28H26ClN2.BrH/c1-2-3-18-30-19-17-23-22-13-8-10-16-26(22)31(20-21-11-5-4-6-12-21)28(23)27(30)24-14-7-9-15-25(24)29;/h4-17,19H,2-3,18,20H2,1H3;1H/q+1;/p-1","9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium;bromide",[C][C][C][C][N+1][=C][Branch2][Ring1][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl].[Br-1]
49859611,CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)[O-])O,The molecule is trianion of (R)-5-phosphopantoic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3 It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a (R)-4-phosphopantoic acid.,133.0,-0.9,"InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1","(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoate",[C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
10363838,C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N,The molecule is a tripeptide composed of two L-glutamic acid and one L-glutamine units joined by peptide linkages. It derives from a L-glutamic acid and a L-glutamine.,239.0,-7.1,"InChI=1S/C15H24N4O9/c16-7(1-5-11(21)22)13(25)18-8(3-6-12(23)24)14(26)19-9(15(27)28)2-4-10(17)20/h7-9H,1-6,16H2,(H2,17,20)(H,18,25)(H,19,26)(H,21,22)(H,23,24)(H,27,28)/t7-,8-,9-/m0/s1",(4S)-4-amino-5-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][N]
44224035,C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C(=O)NCCCCCC(=O)O,"The molecule is a carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy--5-iodo-3-nitrophenyl) substituent. It is a monocarboxylic acid, an organoiodine compound, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.",132.0,2.4,"InChI=1S/C13H15IN2O6/c14-9-6-8(7-10(12(9)19)16(21)22)13(20)15-5-3-1-2-4-11(17)18/h6-7,19H,1-5H2,(H,15,20)(H,17,18)",6-[(4-hydroxy-3-iodo-5-nitrobenzoyl)amino]hexanoic acid,[C][=C][Branch2][Ring1][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][I][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O]
129900403,CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)(C(=O)OC)O,"The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-3-hydroxy-2,3-dihydrotabersonine.",63.0,2.7,"InChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/p+1/t16-,17+,19+,20+,21-/m1/s1","methyl (1S,9R,10R,12R,19S)-12-ethyl-10-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",[C][C][C@][C][C@@][Branch2][Ring1][#C][C@H1][C@@][Branch1][S][C@H1][Ring1][=Branch1][NH1+1][Branch1][Branch1][C][C][Ring1][Branch1][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O]
440624,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O,"The molecule is a 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 17-oxo steroid, an alicyclic ketone, a member of phenols and an aromatic ether. It derives from an estrone.",46.5,3.1,"InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1","(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][C][=Branch1][N][=C][Branch1][#Branch1][C][=C][Ring1][#C][Ring1][=Branch1][O][C][O]
72715796,CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],The molecule is a peptide anion obtained by deprotonation of the four carboxy groups of Ac-Asp-Glu-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu-Glu.,248.0,-0.3,"InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-4/t8-,9-,10-/m0/s1",(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
86290138,C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C,The molecule is a cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (25S)-3beta-hydroxy-5-cholesten-26-oic acid. It derives from a (25S)-cholestenoic acid. It is a conjugate acid of a (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-).,409.0,1.7,"InChI=1S/C48H78N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h10,25-28,30-35,38-40,44,56,58-59H,7-9,11-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28+,30+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanethioate",[C][C@H1][Branch2][Branch2][Ring1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
129626801,CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O,"The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.",125.0,3.6,"InChI=1S/C28H50NO8P/c1-5-6-7-8-10-13-16-19-26(31)20-17-14-11-9-12-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h9-10,12-14,16-17,19,26-27,30-31H,5-8,11,15,18,20-25H2,1-4H3/b12-9-,13-10-,17-14-,19-16+/t26-,27+/m0/s1","[(2R)-3-hydroxy-2-[(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
5281665,C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O,The molecule is a tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8. It has a role as a metabolite. It derives from an apigenin.,107.0,1.4,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H","5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one",[C][=C][C][=Branch2][Ring1][S][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][O][O][O][O]
9900771,C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N)O,The molecule is a dipeptide composed of L-asparagine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-tyrosine.,156.0,-5.0,"InChI=1S/C13H17N3O5/c14-9(6-11(15)18)12(19)16-10(13(20)21)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6,14H2,(H2,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1","(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid",[C][=C][C][=Branch2][Ring1][=C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][O]
3536342,C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)[O-],The molecule is a monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3. It is a conjugate base of a naptalam.,69.2,4.2,"InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/p-1",2-(naphthalen-1-ylcarbamoyl)benzoate,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
8485,CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O,The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group.,62.8,7.0,"InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)",4-dodecylbenzenesulfonic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
25203688,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(CCC(=O)C4)N)O,The molecule is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA.,443.0,-6.2,"InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1","[(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-(2-amino-5-oxocyclohexene-1-carbonyl)sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][N][O]
91666397,CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O,"The molecule is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).",131.0,12.5,"InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,43H,3-16,21-38H2,1-2H3,(H,42,44)(H,46,47)/b19-17-,20-18-/t39-/m1/s1",[(2R)-2-hydroxy-3-[hydroxy-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate,
94332,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+],The molecule is an organic sodium salt that is the disodium salt of CMP. It has a role as a human metabolite. It contains a cytidine 5'-monophosphate(2-).,181.0,,"InChI=1S/C9H14N3O8P.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1","disodium;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O].[Na+1].[Na+1]
45357453,CCCCCCCCCCCCC(=O)NCC(=O)O,The molecule is an N-acylglycine with an acyl group that is tridecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a tridecanoic acid.,66.4,4.8,"InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)16-13-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)",2-(tridecanoylamino)acetic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]
7059387,C([C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-],"The molecule is an O-phosphonatooxyserine(2-) that is the conjugate base of O-phospho-L-serine. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an O-phospho-L-serine.",140.0,-4.7,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1",(2S)-2-azaniumyl-3-phosphonatooxypropanoate,[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
9917420,C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)[C@H](C)O,"The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antimicrobial agent, a bacterial metabolite, an antibacterial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam, an enoate ester and a cyclic ether.",225.0,2.0,"InChI=1S/C30H44N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1","[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate",[C][C@H1][Branch2][Branch1][=N][/C][=C][/C][C@H1][C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][Branch2][Ring2][#Branch1][/C][=Branch2][Ring2][C][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][S][S][Ring1][Branch1][N][C][Ring1][Branch2][=O][/C][O][C@H1][Branch1][C][C][O]
107909,OP(O)O,The molecule is a phosphorus oxoacid. It is a conjugate acid of a dihydrogenphosphite. It is a tautomer of a phosphonic acid.,60.7,-1.5,InChI=1S/H3O3P/c1-4(2)3/h1-3H,phosphorous acid,[O][P][Branch1][C][O][O]
40425339,CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)[O-])NC(=O)C,"The molecule is an S-substituted N-acetyl-L-cysteine that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine.",144.0,0.8,"InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/p-1/t10-/m0/s1",(2R)-2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate,[C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C]
44260119,CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O,The molecule is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-xylosyl phosphate(1-).,126.0,6.1,"InChI=1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/b23-13+,24-15+,25-17-/t26?,27-,28+,29-,30?/m1/s1","[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate",
40490669,CCCCC/C=C\\C[C@H]1[C@H](O1)C/C=C\\C/C=C\\CCCC(=O)[O-],"The molecule is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).",52.7,6.1,"InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m0/s1","(5Z,8Z)-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate",
11796121,C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=[N+]2[C@@H]1CN3)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)[O-],The molecule is a zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin. It has a role as a cyanotoxin. It is a tautomer of a cylindrospermopsin.,180.0,-3.0,"InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H4,16,17,18,19,21,23,24,25,26)/t6-,7+,8-,10-,11+,13-/m1/s1","[(4S,5R,6S,8S,10R)-10-[(R)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-1(12)-en-6-yl] sulfate",[C][C@H1][C@H1][Branch2][Ring2][Branch1][C][C@@H1][C][C@@H1][Branch1][=N][N][C][=N+1][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][N][Ring1][Branch1][C@H1][Branch1][#C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
49831950,CC(=O)O[C@@H](CCCCC1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O,"The molecule is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.",87.0,4.6,"InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m0/s1","[(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate",[C][C][=Branch1][C][=O][O][C@@H1][Branch1][S][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
86289732,C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C,"The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a dihydromonacolin L acid.",80.6,4.2,"InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,14+,15-,16-,17+,18+/m1/s1","(3R,5R)-7-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate",[C][C@@H1][C][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C@@H1][Branch2][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][C][C@H1][Branch1][N][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][O][C]
193513,CCCCCC(=O)OCC[N+](C)(C)C,The molecule is an acylcholine with an acyl group that is hexanoyl. It has a role as a metabolite. It derives from a hexanoic acid.,26.3,2.1,"InChI=1S/C11H24NO2/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h5-10H2,1-4H3/q+1",2-hexanoyloxyethyl(trimethyl)azanium,[C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
10389717,CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4, 6 and 8 and prenyl groups at positions 1, 2 and 5. Isolated from Garcinia xanthochymus, it exhibits enhancement of nerve growth factor-mediated neurite outgrowth in PC12D cells. It has a role as a metabolite and a nerve growth factor stimulator. It is a member of xanthones and a member of phenols.",107.0,7.9,"InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3","3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-enyl)xanthen-9-one",[C][C][=Branch2][Branch1][#Branch2][=C][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][N][C][=Branch2][Ring1][#Branch2][=C][Branch2][Ring1][Branch1][C][=Branch1][O][=C][Ring1][#Branch1][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][O][O][C]
152119,OP(=S)(O)S,The molecule is a phosphorothioic acid that is the phosphoric acid having two of its oxygen atoms replaced by sulfur atoms. It is a conjugate acid of a dithiophosphate(2-).,73.6,0.6,"InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)",dihydroxy-sulfanyl-sulfanylidene-lambda5-phosphane,[O][P][=Branch1][C][=S][Branch1][C][O][S]
46184995,COC1=CC2=C(C=C1)N=C3[C@@H]4CCCN4C(=O)C5=CC=CC=C5N3C2=O,"The molecule is an organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6H,10H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine substituted by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5bS stereoisomer). An alkaloid isolated from the culture broth of Aspergillus ochraceus, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase. It has a role as a metabolite, an EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor and an Aspergillus metabolite. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and a lactam.",62.2,2.2,"InChI=1S/C20H17N3O3/c1-26-12-8-9-15-14(11-12)20(25)23-16-6-3-2-5-13(16)19(24)22-10-4-7-17(22)18(23)21-15/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3/t17-/m0/s1","(2S)-18-methoxy-6,14,22-triazapentacyclo[12.8.0.02,6.08,13.016,21]docosa-1(22),8,10,12,16(21),17,19-heptaene-7,15-dione",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][Ring2][Ring1][Branch1][=O]
72193664,COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)O)O)O)O,"The molecule is a glycosyloxyflavone that is tricin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively. It has a role as a metabolite. It is a cinnamate ester, a monohydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and a 3',5'-di-O-methyltricetin.",309.0,0.7,"InChI=1S/C40H44O21/c1-52-23-7-16(8-24(53-2)31(23)45)5-6-29(44)56-15-28-33(47)35(49)36(50)39(60-28)57-18-11-19(42)30-20(43)13-21(58-22(30)12-18)17-9-25(54-3)38(26(10-17)55-4)61-40-37(51)34(48)32(46)27(14-41)59-40/h5-13,27-28,32-37,39-42,45-51H,14-15H2,1-4H3/b6-5+/t27-,28-,32-,33-,34+,35+,36-,37-,39?,40+/m1/s1","[(2R,3S,4S,5R)-6-[2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate",[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][/C][=C][/C][=Branch1][C][=O][O][C][C@@H1][C@H1][Branch2][#Branch1][C][C@@H1][Branch2][=Branch1][=N][C@H1][Branch2][=Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=Branch2][Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C][=C][C][=Branch2][Ring2][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][O][O][O][O]
132282533,CC/C=C\\C/C=C\\CC1C(O1)/C=C/C=C/C=C\\CCCCCC(=O)[O-],"The molecule is a docosanoid anion that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid.",52.7,6.3,"InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9,11-12,14-15,18,20-21H,2,5,8,10,13,16-17,19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9+,14-11-,18-15+","(7Z,9E,11E)-12-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-7,9,11-trienoate",
56668492,C/C=C(\\C)/C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@]23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4,"The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.",118.0,3.4,"InChI=1S/C29H40O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h7,12,18,22-24H,8-11,13-16H2,1-6H3/b17-7+/t18-,22+,23-,24+,27+,28+,29+/m1/s1","[(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (E)-2-methylbut-2-enoate",
70678533,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)O,The molecule is a heparan sulfate composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates and a member of iduronic acids. It derives from a L-idopyranuronic acid. It is a conjugate acid of a heparosan N-sulfate L-iduronate polyanion.,261.0,-5.2,"InChI=1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1","(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][Branch2][Branch1][Branch2][C@@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O]
10988713,C[C@@H]1CC[C@@H]2[C@]13CC([C@@H]([C@H]3C=C2C(=O)O)O)(C)C,"The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group. It has a role as a metabolite. It is a sesquiterpenoid, a 5-hydroxy monocarboxylic acid and a carbotricyclic compound. It derives from a pentalenene. It is a conjugate acid of a pentalenate.",57.5,2.7,"InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10+,11-,12-,15+/m1/s1","(1S,2R,5R,8S,9R)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid",[C][C@@H1][C][C][C@@H1][C@][Ring1][Branch1][C][C][Branch1][P][C@@H1][Branch1][=N][C@H1][Ring1][Branch1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][O][Branch1][C][C][C]
71297364,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"The molecule is an amino tetrasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the hydroxy group at position 3 of the mannosyl group has been glycosylated by an alpha-D-mannopyranosyl residue. It is an amino sugar, an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.",366.0,-8.5,"InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)49-26-14(30-8(2)36)18(40)23(12(6-34)48-26)50-28-21(43)24(16(38)10(4-32)47-28)51-27-20(42)19(41)15(37)9(3-31)46-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25?,26+,27-,28+/m1/s1","N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch1][Branch1][C@@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][#C][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][C@H1][C@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
1982,CC(=O)NP(=O)(OC)SC,"The molecule is a phosphoramide that is methamidophos in which one of the hydrogens is replaced by an acetyl group. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is a mixed diacylamine, a phosphoramide, an organic thiophosphate and an organothiophosphate insecticide. It derives from a member of methamidophos.",80.7,-0.8,"InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)",N-[methoxy(methylsulfanyl)phosphoryl]acetamide,[C][C][=Branch1][C][=O][N][P][=Branch1][C][=O][Branch1][Ring1][O][C][S][C]
10245190,CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,The molecule is an O-acylcarnitine compound having decanoyl as the acyl substituent. It has a role as a human urinary metabolite. It is an O-acylcarnitine and a decanoate ester.,66.4,4.5,"InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3",3-decanoyloxy-4-(trimethylazaniumyl)butanoate,[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
9543050,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O,The molecule is the S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-glutaconic acid. It is a conjugate acid of a trans-4-carboxybut-2-enoyl-CoA(5-).,426.0,-5.7,"InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1","(E)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxopent-3-enoic acid",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][C][=Branch1][C][=O][O][O]
8028,C1CCOC1,"The molecule is a cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. It has a role as a polar aprotic solvent. It is a member of oxolanes, a saturated organic heteromonocyclic parent, a cyclic ether and a volatile organic compound.",9.2,0.5,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,oxolane,[C][C][C][O][C][Ring1][Branch1]
3634,CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O,"The molecule is a thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as a schistosomicide drug and a mutagen. It derives from a lucanthone. It is a conjugate base of a hycanthone(1+).",77.9,2.7,"InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3",1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O]
6971058,C[C@H](CC(=O)[O-])O,The molecule is the conjugate base of (R)-3-hydroxybutyric acid. It has a role as a human metabolite. It is a conjugate base of a (R)-3-hydroxybutyric acid. It is an enantiomer of a (S)-3-hydroxybutyrate.,60.4,0.1,"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1",(3R)-3-hydroxybutanoate,[C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O]
7124,C1=CC=C2C(=C1)C=CC(=N2)C(=O)O,The molecule is a quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a quinaldate.,50.2,1.6,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",quinoline-2-carboxylic acid,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][O]
45266580,CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of 4,8,12-trimethyltridecanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 4,8,12-trimethyltridecanoyl-CoA.",400.0,0.5,"InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(4,8,12-trimethyltridecanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
46878520,C1=C[C@@H]([C@@H](C(=C1)CCC(=O)[O-])O)O,"The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is a conjugate base of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate.",80.6,-0.1,"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m0/s1","3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate",[C][=C][C@@H1][Branch2][Ring1][C][C@@H1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O-1][O][O]
11705034,C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N.Cl.Cl,"The molecule is a hydrochloride resulting from the reaction of pipamperone with 2 mol eq. of hydrogen chloride. It is used as an antipsychotic. It has a role as a dopaminergic antagonist, a first generation antipsychotic and a serotonergic antagonist. It contains a pipamperone(2+).",66.6,,"InChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H",1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride,[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch2][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N].[Cl].[Cl]
454202,CCCCCCOC(=O)[C@@]1(C[C@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@@]1(O2)C)CNC6=O)O,"The molecule is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of hexyl (3S)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2R,3S,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is an organic heterooctacyclic compound, a gamma-lactam, a tertiary alcohol, a carboxylic ester, a hemiaminal, a semisynthetic derivative and an indolocarbazole. It derives from a K-252a.",94.7,5.1,"InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32+/m0/s1","hexyl (15R,16S,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate",[C][C][C][C][C][C][O][C][=Branch1][C][=O][C@@][Branch2][Branch1][=Branch2][C][C@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][P][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C@@][Ring2][Ring1][Branch2][Branch1][Branch1][O][Ring2][Ring1][#Branch1][C][C][N][C][Ring2][Ring1][C][=O][O]
52941750,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (9Z)-octadec-9-enoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).",149.0,12.3,"InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1","[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate",
1045,C(CCN)CN,"The molecule is a four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. It has a role as a fundamental metabolite and an antioxidant. It is a conjugate base of a 1,4-butanediammonium.",52.0,-0.9,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,"butane-1,4-diamine",[C][Branch1][Ring2][C][C][N][C][N]
49859737,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCC,"The molecule is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoserine.",179.0,10.5,"InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/t34-,35+/m1/s1","(2S)-2-azaniumyl-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxypropanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
56928103,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)OC)O,The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonic acid monomethyl ester. It is an acyl-CoA and a methyl ester. It derives from a malonic acid. It is a conjugate acid of a malonyl-CoA methyl ester(4-).,415.0,-5.6,"InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,18-,19-,20?,24-/m1/s1","methyl 3-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][O]
131708325,C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)CO)OS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)C(=O)O,"The molecule is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.",1030.0,-19.6,"InChI=1S/C48H76N4O58S6/c53-2-8-25(17(59)12(41(75)94-8)49-111(76,77)78)100-46-22(64)21(63)29(34(106-46)38(69)70)103-42-14(51-113(82,83)84)19(61)27(10(4-55)97-42)101-47-33(110-116(91,92)93)24(66)31(36(108-47)40(73)74)105-44-15(52-114(85,86)87)20(62)28(11(5-56)98-44)102-48-32(109-115(88,89)90)23(65)30(35(107-48)39(71)72)104-43-13(50-112(79,80)81)18(60)26(9(3-54)96-43)99-45-16(58)6(57)1-7(95-45)37(67)68/h1,6,8-36,41-66,75H,2-5H2,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32+,33+,34?,35?,36?,41-,42+,43+,44+,45-,46?,47?,48?/m0/s1","(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(3S,4S,5R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(3S,4S,5R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(3S,4R,5R)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid",[C][=C][Branch2][#C][=Branch1][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch2][=C][C][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch2][N][#Branch1][C@H1][Branch2][O][#Branch2][C][Branch1][#Branch2][O][C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][#Branch2][=Branch1][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch2][Branch2][O][C@H1][Branch2][#Branch1][=C][C][Branch1][#Branch2][O][C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][=Branch1][#Branch2][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch2][Ring2][#C][C@H1][Branch2][Ring2][#Branch2][C][Branch1][#Branch2][O][C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][Ring1][=Branch1][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][O][O][C][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][C][=Branch1][C][=O][O]
4771,CC(C)(CC1=CC=CC=C1)N,"The molecule is a primary amine. It has a role as a dopaminergic agent, an adrenergic agent, a sympathomimetic agent, an appetite depressant, a central nervous system stimulant and a central nervous system drug. It is a conjugate base of a phentermine(1+).",26.0,1.9,"InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",2-methyl-1-phenylpropan-2-amine,[C][C][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
9547172,CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,The molecule is a phosphatidic acid in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a dioleoylphosphatidate(2-).,119.0,13.2,"InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-",[2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate,
5702692,CCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CC.[I-],"The molecule is a cyanine dye, an organic iodide salt and a member of 1,3-benzoxazoles. It has a role as a fluorochrome. It contains a C5-oxacyanine cation.",29.5,,"InChI=1S/C23H23N2O2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1","(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole;iodide",
71464685,C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N,"The molecule is a tetrapeptide composed of L-glutamic acid, L-leucine, L-phenylalanine and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-leucine, a L-phenylalanine and a L-alanine.",188.0,-2.8,"InChI=1S/C23H34N4O7/c1-13(2)11-17(26-20(30)16(24)9-10-19(28)29)22(32)27-18(12-15-7-5-4-6-8-15)21(31)25-14(3)23(33)34/h4-8,13-14,16-18H,9-12,24H2,1-3H3,(H,25,31)(H,26,30)(H,27,32)(H,28,29)(H,33,34)/t14-,16-,17-,18-/m0/s1",(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid,[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N]
11099168,CCCCCCCCCCCCCC[C@H]([C@@H]([C@H](CO)N)O)O,"The molecule is a sphingoid having the structure of phytosphingosine but with R-configuration at C-3. It is a sphingoid, a triol and an amino alcohol.",86.7,4.6,"InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18+/m0/s1","(2S,3R,4R)-2-aminooctadecane-1,3,4-triol",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][N][O][O]
118634407,COC1=CC=CC=C1[C@H](C(=O)N(CC2=CC=CO2)CC3=CC=CS3)NS(=O)(=O)C4=CC5=C(C=C4)NC(=O)C=C5,"The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 2-oxo-1,2-dihydroquinoline-6-sulfonic acid with the primary amino group of (2R)-2-amino-N-(2-furylmethyl)-2-(2-methoxyphenyl)-N-(2-thienylmethyl)acetamide. OSMI-1 is a cell permeable inhibitor of O-linked beta-N-acetylglucosamine transferase (O-GlcNAc transferase, OGT). It has a role as an EC 2.* (transferase) inhibitor and an EC 2.4.1.255 (protein O-GlcNAc transferase) inhibitor. It is a sulfonamide, a member of quinolines, a member of furans, a member of thiophenes, an aromatic ether and a tertiary carboxamide.",155.0,3.3,"InChI=1S/C28H25N3O6S2/c1-36-25-9-3-2-8-23(25)27(28(33)31(17-20-6-4-14-37-20)18-21-7-5-15-38-21)30-39(34,35)22-11-12-24-19(16-22)10-13-26(32)29-24/h2-16,27,30H,17-18H2,1H3,(H,29,32)/t27-/m1/s1",(2R)-N-(furan-2-ylmethyl)-2-(2-methoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Ring1][=Branch2]
4205,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4,"The molecule is a benzazepine and a tetracyclic antidepressant. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, a histamine antagonist, an anxiolytic drug, a H1-receptor antagonist and a oneirogen.",19.4,3.3,"InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3","5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene",[C][N][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][N][N][=C][C][=C][Ring1][=Branch1]
16061140,CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C1C(O1)C/C=C\\CCC(=O)O)O,"The molecule is a polyunsaturated fatty acid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 7 and 8 as well as a hydroxy substituent at the 17S-position. It is an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate.",70.1,4.0,"InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21?/m0/s1","(Z)-6-[3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid",
11966128,C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)N,The molecule is a 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It is a conjugate acid of a L-3-aminobutanoyl-CoA(3-).,415.0,-8.5,"InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S)-3-aminobutanethioate",[C][C@@H1][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][N]
18529,C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br,"The molecule is a bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10. It has a role as a flame retardant, a neurotoxin, a persistent organic pollutant and a xenobiotic. It is a bromoalkane and a bromohydrocarbon.",0.0,7.1,"InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2","1,2,5,6,9,10-hexabromocyclododecane",[C][C][C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Branch1][C][C][C][Branch1][#C][C][Branch1][O][C][C][C][Branch1][Branch1][C][Ring1][N][Br][Br][Br][Br][Br][Br]
135398618,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(NC2=O)N,The molecule is a nucleoside 5'-diphosphate(3-) obtained by deprotonation of the three diphosphate OH groups of guanosine 5'-diphosphate (GMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP(2-).,257.0,-4.9,"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1","[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate",[C][=N][C][=C][Branch2][Ring2][#Branch1][N][Ring1][Branch1][C@H1][C@@H1][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][N][=C][Branch1][#Branch1][N][C][Ring2][Ring1][Branch2][=O][N]
127601,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C,The molecule is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has a role as a human metabolite. It is a conjugate acid of an isoursodeoxycholate.,77.8,4.9,"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1","(4R)-4-[(3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C]
5003059,CCCCCCCCCCOS(=O)(=O)[O-],"The molecule is an organosulfate oxoanion that is the conjugate base of decyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a kairomone, a Daphnia pulex metabolite and a marine metabolite. It is a conjugate base of a decyl hydrogen sulfate.",74.8,3.6,"InChI=1S/C10H22O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H,11,12,13)/p-1",decyl sulfate,[C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
70788954,C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+].[Na+],The molecule is an optically active form of monosodium glutamate having L-configuration. It has a role as a flavouring agent. It contains a L-glutamate(1-). It is an enantiomer of a monosodium D-glutamate.,108.0,,"InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1",sodium;(2S)-2-azaniumylpentanedioate,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1].[Na+1]
6432223,CC(=C[C@@H]1[C@H](C1(C)C)C=O)C,"The molecule is an aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol. It is an aliphatic aldehyde, a member of cyclopropanes, an olefinic compound and a monoterpenoid. It derives from a (R,R)-chrysanthemol.",17.1,2.4,"InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1","(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carbaldehyde",[C][C][=Branch1][#C][=C][C@@H1][C@H1][Branch1][Branch2][C][Ring1][Ring1][Branch1][C][C][C][C][=O][C]
177338,C1=CC2=CC(=CN=C2C(=C1)O)O,"The molecule is a dihydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3 and 8. Isolated from the centipede Scolopendra subspinipes, it exhibits cytotoxic activity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quinoline alkaloid, a member of quinolines and a dihydroxyquinoline.",53.4,1.7,"InChI=1S/C9H7NO2/c11-7-4-6-2-1-3-8(12)9(6)10-5-7/h1-5,11-12H","quinoline-3,8-diol",[C][=C][C][=C][C][=Branch1][=N][=C][N][=C][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][#Branch2][O][O]
2801,CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl,"The molecule is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as a serotonergic antagonist, a serotonergic drug, a serotonin uptake inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an antidepressant and an anticoronaviral agent. It derives from an imipramine. It is a conjugate base of a clomipramine(1+).",6.5,5.2,"InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3","3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine",[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][Ring1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl]
70698381,CC[C@H](C)[C@H]1C(=O)N[C@@H](CSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]3[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H]4CCCN4C3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\\C)/C(=O)NCC(=O)N[C@@H]5CSC[C@H]6C(=O)N/C=C\\SC[C@H](C(=O)N[C@H](C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CC8=CC=CC=C8)CC(=O)N)C,"The molecule is a type A lantibiotic that is a tetracyclic 21-amino-acid peptide which contains meso-lanthionine, 3-methyllanthionine, and S-(2-aminovinyl)-D-cysteine. It is obtained from Staphylococcus epidermidis Tue 3298 and exhibits antibiotic activity against many Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a type A lantibiotic and a macrocycle.",845.0,-1.4,"InChI=1S/C98H141N25O23S4/c1-9-51(4)77(102)96(144)107-54(7)81(129)117-70-48-149-49-71(120-97(145)78(52(5)10-2)121-89(137)65(40-57-25-16-13-17-26-57)113-85(133)62(112-92(70)140)28-19-21-35-100)94(142)122-79-55(8)150-50-72(109-76(127)44-105-95(143)73-29-22-37-123(73)98(79)146)90(138)106-53(6)80(128)111-61(27-18-20-34-99)84(132)110-60(11-3)82(130)104-43-75(126)108-68-47-148-46-67-83(131)103-36-38-147-45-69(93(141)115-64(87(135)118-67)41-58-30-32-59(124)33-31-58)119-88(136)66(42-74(101)125)116-86(134)63(114-91(68)139)39-56-23-14-12-15-24-56/h11-17,23-26,30-33,36,38,51-55,61-73,77-79,124H,9-10,18-22,27-29,34-35,37,39-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,143)(H,106,138)(H,107,144)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,140)(H,113,133)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,145)(H,121,137)(H,122,142)/b38-36-,60-11-/t51-,52-,53-,54-,55-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72-,73-,77-,78-,79+/m0/s1","(3S,4S,7R,13S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-[[2-[[(1S,4S,7S,10S,14R,17Z,23S)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-[[(3R,6S,9S,12S,15S)-12-(4-aminobutyl)-15-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-9-benzyl-6-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carboxamide",
5469424,COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O,"The molecule is a beta-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid.",83.8,3.3,"InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+","(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione",[C][O][C][=C][Branch2][Ring1][P][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
16078994,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=S)(O)O)OC,"The molecule is a glycerophospholipid obtained by formal condensation of the carboxy group of oleic acid with the primary hydroxy group of (2S)-2-methylglycero-3-phosphothionate. It has a role as a lysophosphatidic acid receptor 3 agonist. It is an organic thiophosphate, a glycerophospholipid and an ether lipid. It derives from an oleic acid.",117.0,7.5,"InChI=1S/C22H43O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23)27-19-21(26-2)20-28-29(24,25)30/h10-11,21H,3-9,12-20H2,1-2H3,(H2,24,25,30)/b11-10-/t21-/m0/s1",[(2S)-3-dihydroxyphosphinothioyloxy-2-methoxypropyl] (Z)-octadec-9-enoate,
122391349,CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCCCC(=O)O,"The molecule is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 13,14-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate.",49.8,5.8,"InChI=1S/C22H34O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,11-12,14-15,20-21H,2,5,8-10,13,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,14-11-,15-12-","(7Z,10Z)-12-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-7,10-dienoic acid",
72205182,CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O,"The molecule is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid in which the hydroxy group is located at the 14S-position. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate.",57.5,5.8,"InChI=1S/C22H34O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h6-7,10-16,19,21,23H,2-5,8-9,17-18,20H2,1H3,(H,24,25)/b7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1","(4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosa-4,7,10,12,16-pentaenoic acid",
782,C(CC(=O)O)C1C(=O)NC(=O)N1,"The molecule is a imidazolidine-2,4-dione that is hydantoin substituted by a 2-carboxyethyl group at position 4. It has a role as a metabolite and a mouse metabolite. It is an imidazolidine-2,4-dione and a monocarboxylic acid. It derives from a hydantoin. It is a conjugate acid of a hydantoin-5-propionate.",95.5,-1.2,"InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)","3-(2,5-dioxoimidazolidin-4-yl)propanoic acid",[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][#Branch1]
25183872,B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O,"The molecule is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. It has a role as an apoptosis inducer, an orphan drug, a proteasome inhibitor, a drug metabolite and an antineoplastic agent. It is a member of benzamides, a dichlorobenzene, a glycine derivative and a member of boronic acids.",98.7,,"InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1","[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid",[B][Branch2][Ring2][Ring1][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][Branch1][C][O][O]
5284566,CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C,"The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-1H-indazole-3-carboxylic acid with the primary amino group of (3-endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine. A selective 5-HT3 receptor antagonist, it is used (generally as the monohydrochloride salt) to manage nausea and vomiting caused by cancer chemotherapy and radiotherapy, and to prevent and treat postoperative nausea and vomiting. It has a role as a serotonergic antagonist and an antiemetic. It is a member of indazoles, a monocarboxylic acid amide and a tertiary amino compound.",50.2,2.8,"InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+","1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide",[C][N][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C]
3077216,C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.",51.2,9.6,"InChI=1S/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2","4-[12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy(morpholin-4-yl)phosphoryl]morpholine",[C][C][O][C][C][N][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Branch1][#Branch1][C][Branch2][Ring2][#C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch1][C][Branch1][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F]
441730,CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C,"The molecule is a diterpene alkaloid isolated from Delphinium shawurense. It is a dicarboximide, a pyrrolidinone, a diterpene alkaloid and a benzoate ester. It derives from a hydride of an aconitane.",122.0,1.9,"InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1","[(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate",[C][C][N][C][C@@][Branch2][Branch1][#Branch1][C][C][C@@H1][Branch2][Ring2][#C][C@@][C@@H1][Ring1][=Branch1][C@@H1][Branch2][Ring2][Branch1][C@@][Branch1][=Branch1][C][Ring1][Branch1][Ring1][O][C@][Branch2][Ring1][Ring2][C][C@@H1][Branch1][=C][C@H1][C][C@@H1][Ring1][O][C@@H1][Ring1][#Branch1][C@H1][Ring1][Branch1][O][C][O][C][O][C][O][Ring1][P][O][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C]
3731,CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO,"The molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide and an organoiodine compound.",180.0,-2.3,"InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)","1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide",[C][N][Branch2][Ring2][#C][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][=Branch2][=C][Branch2][Ring1][Ring2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][I][C][=Branch1][C][=O][C][O]
440432,C1C[C@@H](C(=O)C[C@H]1C(=O)O)O,"The molecule is a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate.",74.6,-0.6,"InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1","(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid",[C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][O]
987,CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,The molecule is a thiol and a phosphopantetheine. It has a role as a cofactor. It is a conjugate acid of a pantetheine 4'-phosphate(2-).,146.0,-2.1,"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)","[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate",[C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][O]
9856996,C1=CC2=C(C=C1Br)NC=C2C[C@@H](C(=O)O)N,"The molecule is a bromoamino acid that is L-tryptophan in which the hydrogen at position 6 of the indole ring is substituted by bromine. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid, a bromoamino acid and a bromoindole. It is a tautomer of a L-6'-bromotryptophan zwitterion.",79.1,-0.2,"InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1",(2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid,[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][N][C][=C][Ring1][Branch2][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
167489,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OP(=O)(O)O)CO)O)O)O)O,The molecule is a maltose phosphate having the phosphate group located at the 1-position. It is a conjugate acid of a maltose 1-phosphate(2-).,236.0,-5.8,"InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1","[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dihydrogen phosphate",[C][Branch2][Branch1][Ring2][C@@H1][C@H1][Branch2][Ring2][=C][C@@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][=Branch1][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][O][O][O][O]
122164848,C(CCC=O)C/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O,"The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and the methyl group at position 20 replaced by a hydroxy group. It is an omega-oxo fatty acid, a long-chain fatty acid, a secondary allylic alcohol, an enone and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12,20-dioxoleukotriene B4(1-).",91.7,2.3,"InChI=1S/C20H28O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17,19,23H,1-2,6,10-12,15-16H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t19-/m1/s1","(5S,6Z,8E,10E,14Z)-5-hydroxy-12,20-dioxoicosa-6,8,10,14-tetraenoic acid",
9882094,CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)N,The molecule is a fatty amide resulting from the formal condensation of the carboxy group of alpha-linolenic acid with ammonia. It is a primary carboxamide and a primary fatty amide. It derives from an alpha-linolenic acid.,43.1,5.2,"InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H2,19,20)/b4-3-,7-6-,10-9-","(9Z,12Z,15Z)-octadeca-9,12,15-trienamide",
24798687,C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+],The molecule is an amino acid zwitterion that is the tautomer of cystine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a cystine.,186.0,-5.0,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)",2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate,[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][S][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
54900,C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl,"The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of raloxifene and hydrogen chloride. It has a role as a bone density conservation agent, an estrogen antagonist and an estrogen receptor modulator. It contains a raloxifene(1+).",98.2,,"InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H",[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride,[C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][#C][S][C][=C][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O].[Cl]
14016228,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O,"The molecule is a steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-).",157.0,2.1,"InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1","(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C][C][C][=C][C][=Branch2][Ring2][Ring2][=C][Branch1][#Branch1][C][=C][Ring1][#C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O]
135402057,CC(C)N(CCCN)/[N+](=N/O)/[O-],"The molecule is a nitroso compound that is triazane in which the nitrogen at position 1 is substituted by an isopropyl group and a 3-aminopropyl group, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It is a nitric oxide donor. It has a role as a nitric oxide donor. It is a nitroso compound, a tertiary amino compound and a primary amino compound.",90.6,0.7,"InChI=1S/C6H16N4O2/c1-6(2)9(5-3-4-7)10(12)8-11/h6,11H,3-5,7H2,1-2H3/b10-8-",(Z)-[3-aminopropyl(propan-2-yl)amino]-hydroxyimino-oxidoazanium,[C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][N][/N+1][=Branch1][Ring1][=N][/O][/O-1]
441157,CC1=CC=CC(C1(C(=O)O)O)O,"The molecule is a cyclohexadienecarboxylic acid that is cyclohexa-2,4-diene-1-carboxylic acid substituted by hydroxy group at positions 1 and 6 and a methyl group at position 2. It is a conjugate acid of a 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate.",77.8,0.0,"InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)","1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylic acid",[C][C][=C][C][=C][C][Branch1][N][C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O]
53262867,COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC(=C(C=C3)O)O,"The molecule is a para-terphenyl that is the 4''-dehydro derivative of 3-hydroxyterphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene. It derives from a 3-hydroxyterphenyllin.",79.2,4.1,"InChI=1S/C20H18O5/c1-24-17-11-14(12-6-4-3-5-7-12)20(25-2)19(23)18(17)13-8-9-15(21)16(22)10-13/h3-11,21-23H,1-2H3","4-(2-hydroxy-3,6-dimethoxy-4-phenylphenyl)benzene-1,2-diol",[C][O][C][=C][Branch2][Ring1][=Branch2][C][=Branch2][Ring1][Ring2][=C][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
702,CCO,"The molecule is a primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group. It has a role as an antiseptic drug, a polar solvent, a neurotoxin, a central nervous system depressant, a teratogenic agent, a NMDA receptor antagonist, a protein kinase C agonist, a disinfectant, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol, an alkyl alcohol, a volatile organic compound and a member of ethanols. It is a conjugate acid of an ethoxide.",20.2,-0.1,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",ethanol,[C][C][O]
53480667,CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN,The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as octadecanoyl (stearoyl). It has a role as a human blood serum metabolite. It is a lysophosphatidylethanolamine 18:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an octadecanoic acid. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.,128.0,3.4,"InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1",[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
91666321,CCCCC/C=C\\CCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O,The molecule is a teicoplanin A2 that has (4Z)-dec-4-enoyl as the variable N-acyl group. It has a role as a bacterial metabolite.,662.0,0.4,"InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)131-78-75(114)72(111)57(31-100)127-85(78)99-67-55-26-40-27-56(67)126-52-18-14-38(24-47(52)90)77(132-87-68(92-34(2)103)73(112)70(109)58(32-101)129-87)69-84(121)97-66(86(122)123)45-29-42(105)30-54(128-88-76(115)74(113)71(110)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)98-69)95-83(120)65(40)96-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)94-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-66,68-78,85,87-88,99-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,116)(H,95,120)(H,96,119)(H,97,121)(H,98,118)(H,122,123)/b8-7-/t48-,57-,58-,59-,62-,63-,64+,65-,66+,68-,69+,70-,71-,72-,73-,74+,75+,76+,77-,78-,85-,87+,88+/m1/s1","(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[[(2R,3R,4S,5S,6R)-3-[(Z)-dec-4-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid",
19081934,COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC.Cl,"The molecule is a hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It contains a RS 39604(1+).",129.0,,"InChI=1S/C26H36ClN3O6S.ClH/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33;/h12-16,18,29H,4-11,17,28H2,1-3H3;1H","N-[2-[4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]piperidin-1-yl]ethyl]methanesulfonamide;hydrochloride",[C][O][C][=C][C][=Branch2][Branch1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][=C][C][=Branch2][Ring2][Branch1][=C][Branch2][Ring1][S][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Cl][N][O][C].[Cl]
49859576,COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)[O-])O,The molecule is a flavonoid oxoanion that is the conjugate base of hesperetin arising from selective deprtotonation of the 7-hydroxy group. It is a conjugate base of a hesperetin.,99.0,2.5,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/p-1/t14-/m0/s1","(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-5-olate",[C][O][C][=C][Branch2][Ring1][S][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O-1][O]
8800,CN(C)C(=O)NC1=CC=C(C=C1)Cl,"The molecule is a member of the class of phhenylureas that is urea in which one of the nitrogens is substituted by a p-chlorophenyl group while the other is substituted by two methyl groups. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a member of monochlorobenzenes and a member of phenylureas.",32.299,1.9,"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)","3-(4-chlorophenyl)-1,1-dimethylurea",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl]
16888,CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)O,The molecule is an iminium ion that is the free acid form of Fast green FCF. It is a conjugate acid of a Fast green FCF(2-).,215.0,4.4,"InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)/p+1","ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium",[C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring2][Branch1][=C][C][=C][C][=Branch2][Ring1][=Branch2][=N+1][Branch1][Ring1][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
5312,CC(=O)CC(=O)CCC(=O)O,The molecule is a dioxo monocarboxylic acid that is heptanoic acid in which oxo groups replace the hydrogens at positions 4 and 6. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is a beta-diketone and a dioxo monocarboxylic acid.,71.4,-0.8,"InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)","4,6-dioxoheptanoic acid",[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
44073,C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,"The molecule is a member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of benzoic acids, an organochlorine compound, an organofluorine compound, an aromatic ether, a monocarboxylic acid and a C-nitro compound.",92.4,3.0,"InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)",5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid,[C][=C][C][=Branch1][P][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][Cl][O][C][=C][C][=Branch1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
90658186,C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O,The molecule is a ketoaldonic acid phosphate that is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid carrying a monophosohate substituent at position 9. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-).,214.0,-4.6,"InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/t3-,4+,5+,6+,7+,9-/m0/s1","(2S,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonooxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid",[C][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=N][O][C@@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Branch1][#C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O]
91754,CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl,"The molecule is a pyridazinone, an organochlorine insecticide and an organochlorine acaricide. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor.",58.0,5.2,"InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3",2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][S][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Branch1][N][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][Cl]
92136120,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,The molecule is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GQ1b (d18:1/C18:0); major species at pH 7.3. It is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1)(4-) and an anionic ganglioside. It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).,989.0,-0.8,"InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)50-152-96-83(141)82(140)86(68(48-119)155-96)157-98-85(143)94(167-106(102(150)151)41-61(130)74(110-54(6)124)92(165-106)81(139)67(47-118)161-104(100(146)147)39-59(128)72(108-52(4)122)90(163-104)77(135)63(132)43-114)87(69(49-120)156-98)158-95-75(111-55(7)125)88(78(136)64(44-115)153-95)159-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-60(129)73(109-53(5)123)91(164-105)80(138)66(46-117)160-103(99(144)145)38-58(127)71(107-51(3)121)89(162-103)76(134)62(131)42-113/h34,36,56-69,71-98,113-120,126-132,134-143H,8-33,35,37-50H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/p-4/b36-34+/t56-,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92+,93-,94+,95-,96+,97-,98-,103+,104+,105-,106-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxylato-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxylato-4-hydroxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxylato-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch3][Ring1][C][=Branch1][C][O][C@H1][C@@H1][Branch2][P][=C][C@H1][Branch2][P][=Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][S][#Branch1][C@H1][Branch2][#Branch2][S][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch2][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Branch2][Ring1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][=Branch1][#Branch2][C][C@@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch2][Ring2][#C][C@@H1][Branch1][Ring1][C][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O-1][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O-1][O][N][C][=Branch1][C][=O][C][O][C@@][Branch2][=Branch1][#Branch2][C][C@@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch2][Ring2][#C][C@@H1][Branch1][Ring1][C][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O-1][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O-1][O][O][O][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]
24892782,C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)/CO,"The molecule is a purine ribonucleoside 5'-triphosphate that is ATP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It derives from an ATP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-triphosphate(4-).",285.0,-4.8,"InChI=1S/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1","[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",
44298592,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N,The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-aspartic acid. It derives from a L-isoleucine and a L-aspartic acid.,130.0,-4.0,"InChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t5-,6-,8-/m0/s1","(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanedioic acid",[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N]
45480632,C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C/C=C\\[C@@H]([C@H](O5)CO)O)O[C@H]3[C@@H]2O,"The molecule is a trans-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.",107.0,0.1,"InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1","(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-triene-4,21-diol",
3776,CC(C)O,The molecule is a secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. It has a role as a protic solvent.,20.2,0.3,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",propan-2-ol,[C][C][Branch1][C][C][O]
20841634,Cl[Ru-2](Cl)(Cl)(Cl)(Cl)Cl,The molecule is a perchlorometallate anion having six chlorines and ruthenium(IV) as the metal component. It is a perchlorometallate anion and a ruthenium coordination entity.,0.0,,InChI=1S/6ClH.Ru/h6*1H;/q;;;;;;+4/p-6,hexachlororuthenium(2-),[Cl][Ru-2][Branch1][C][Cl][Branch1][C][Cl][Branch1][C][Cl][Branch1][C][Cl][Cl]
72193722,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC(=O)[O-])O,"The molecule is an acyl-CoA oxoanion that is the pentaanion of octanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an octanedioyl-CoA.",440.0,-4.1,"InChI=1S/C29H48N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h15-17,22-24,28,41-42H,3-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t17-,22-,23-,24+,28-/m1/s1","8-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-8-oxooctanoate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O]
6432426,CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,The molecule is an O-acyl carbohydrate that consists of alpha-D-galactopyranose bearing five O-acetyl substituents. It has a role as an insulin release inhibitor. It derives from an alpha-D-galactose.,141.0,0.6,"InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13+,14+,15-,16+/m1/s1","[(2R,3S,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate",[C][C][=Branch1][C][=O][O][C][C@@H1][C@@H1][Branch2][Ring1][S][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C]
6917096,CCCCCC(=O)C1=C(C=C(C=C1O)O)O,The molecule is a 2-acylphloroglucinol in which the acyl group is specified as hexanoyl. It is the intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). It has a role as a plant metabolite.,77.8,3.0,"InChI=1S/C12H16O4/c1-2-3-4-5-9(14)12-10(15)6-8(13)7-11(12)16/h6-7,13,15-16H,2-5H2,1H3","1-(2,4,6-trihydroxyphenyl)hexan-1-one",[C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][O]
10177989,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,The molecule is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-beta-D-glucosamine. beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the configuration at the reducing-end anomeric centre is beta. It has a role as an epitope.,198.0,-4.2,"InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1","N-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
53861142,C[C@H]([C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O,The molecule is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-threonnine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Thr(1-).,150.0,-4.4,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5+,7+/m1/s1","(2S)-2-amino-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-oxopentanoic acid",[C][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O]
21579664,CC(=CC(=O)OCC1=CC(=O)OC2=CC(=C(C=C12)OC)OC)C,"The molecule is a member of the class of coumarins that consists of coumarin substituted by a senecioyloxymethyl group at position 4 and methoxy groups at positions 6 and 7. Isolated from Crinum latifolium, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is a member of coumarins, an enoate ester and an aromatic ether. It derives from a 3-methylbut-2-enoic acid.",71.1,2.5,"InChI=1S/C17H18O6/c1-10(2)5-16(18)22-9-11-6-17(19)23-13-8-15(21-4)14(20-3)7-12(11)13/h5-8H,9H2,1-4H3","(6,7-dimethoxy-2-oxochromen-4-yl)methyl 3-methylbut-2-enoate",[C][C][=Branch2][Ring1][P][=C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][N][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][O][C][O][C][C]
25273143,COC1=C(C=CC(=C1)C[C@@H](C(=O)[O-])[NH3+])O,The molecule is an aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 3-O-methyldopa. Major species at pH 7.3 It has a role as a human metabolite. It is a tautomer of a 3-O-methyldopa.,97.2,-1.8,"InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1",(2S)-2-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate,[C][O][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O]
16212222,CC(C)N(C1=CC=C(C=C1)F)C(=O)C(=O)O,"The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide flufenacet. It is an aromatic amide, a member of monofluorobenzenes and a monocarboxylic acid.",57.6,2.1,"InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)",2-(4-fluoro-N-propan-2-ylanilino)-2-oxoacetic acid,[C][C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
9548841,C1CN2[C@@H](CC2=O)SC1,"The molecule is an organic heterobicyclic compound that consists of (6R)-5-thia-1-azabicyclo[4.2.0]octane bearing an 8-keto substituent. The parent of the class of cephams. It is a natural product fundamental parent, a member of cephams and a saturated organic heterobicyclic parent.",45.6,0.4,"InChI=1S/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2/t6-/m1/s1",(6R)-5-thia-1-azabicyclo[4.2.0]octan-8-one,[C][C][N][C@@H1][Branch1][=Branch1][C][C][Ring1][Ring2][=O][S][C][Ring1][=Branch2]
53465644,C[C@@H]1C[C@@H]([C@@]2([C@H]3[C@]1(C[C@@H](O[C@@H]3CC[C@]24CO4)C5=CC(=O)OC5)C)COC(=O)C)OC(=O)C,"The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone, a spiro-epoxide and an organic heterotricyclic compound.",101.0,1.4,"InChI=1S/C24H32O8/c1-13-7-19(31-15(3)26)24(12-29-14(2)25)21-17(5-6-23(24)11-30-23)32-18(9-22(13,21)4)16-8-20(27)28-10-16/h8,13,17-19,21H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1","[(1R,3R,5S,6R,8S,9R,10R,13R)-8-acetyloxy-5,6-dimethyl-3-(5-oxo-2H-furan-3-yl)spiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-9-yl]methyl acetate",[C][C@@H1][C][C@@H1][Branch2][Ring2][#C][C@@][Branch2][Ring2][Ring2][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][N][C][C@@H1][Branch1][=C][O][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][#Branch2][C][O][Ring1][Ring1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C]
72287,C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C,"The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a cholinergic antagonist, a non-narcotic analgesic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It derives from a hydride of a 10H-phenothiazine.",41.0,4.7,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1","(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine",[C][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C]
49867691,C[C@H]([C@@H](C(=O)O)N1[C@@H](CC[C@@H](C1=O)N)O)O,"The molecule is a piperidone that consists of 3-hydroxybutanoic acid substituted at position 2 by a 3-amino-6-hydroxy-2-oxopiperidin1-yl group. It is a member of piperidones, an aminopiperidine, a hydroxypiperidine and a monocarboxylic acid. It derives from a butyric acid.",124.0,-4.1,"InChI=1S/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/t4-,5+,6-,7+/m1/s1","(2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidin-1-yl]-3-hydroxybutanoic acid",[C][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C@@H1][Branch1][O][C][C][C@@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][N][O][O]
135398584,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N,"The molecule is tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate.",477.0,-9.4,"InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1","[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate",[C][=N][C][=C][Branch2][#Branch1][#Branch2][N][Ring1][Branch1][C@H1][C@@H1][Branch2][=Branch1][P][C@@H1][Branch2][=Branch1][N][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][O][O][O][O][N][=C][Branch1][#Branch1][N][C][Ring2][Branch1][Ring1][=O][N]
16211385,CCN\\1C2=CC=CC=C2S/C1=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC.[I-],The molecule is a cyanine dye and a member of benzothiazoles. It has a role as a fluorochrome. It contains a C3-thiacarbocyanine cation.,60.7,,"InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1","(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide",
71306331,C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC7=C(C=C6O)O[C@H]([C@@H]7C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O,"The molecule is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of 1-benzofurans, a polyphenol and a stilbenoid.",230.0,8.8,"InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-49(31-17-37(61)21-38(62)18-31)43-23-41(45(65)25-47(43)67-53)51-44-24-42(46(66)26-48(44)68-55(51)29-5-13-35(59)14-6-29)52-50(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(52)30-7-15-36(60)16-8-30/h1-26,49-66H/t49-,50+,51-,52-,53+,54-,55+,56+/m1/s1","5-[(2S,3R,4S,5R)-4-[(2R,3R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol",[C][=C][C][=Branch2][=Branch2][Branch2][=C][C][=C][Ring1][=Branch1][C@@H1][C@H1][Branch2][#Branch1][S][C@H1][Branch2][Ring1][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C@H1][Branch2][Ring2][S][C@@H1][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C@H1][Branch2][Ring1][C][C@@H1][Ring1][Branch2][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O]
22174003,CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-],"The molecule is a very long-chain fatty acid anion that is the conjugate base of heptacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a heptacosanoic acid.",40.1,13.0,"InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)/p-1",heptacosanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
196831,CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C,"The molecule is a member of the class of hydroxyisoflavans that is the 7-O-methyl derivative of licoricidin. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a licoricidin.",68.2,6.8,"InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3/t18-/m0/s1","4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol",[C][C][=Branch2][Branch1][C][=C][C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C@H1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][=C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][O][C][C][C][=C][Branch1][C][C][C][O][C][O][C]
16954,CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C,"The molecule is a benzothiazolium ion obtained by methylation of the thiazole nitrogen of 2-[4-(dimethylamino)phenyl]-6-methyl-1,3-benzothiazole; the cationic component of thioflavin T.",35.4,4.7,"InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1","4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch2][Ring1][=Branch1][=C][Branch1][Ring2][S][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C]
439864,CC1(C2CC(=O)OC1(CC2=O)C)C,"The molecule is a bridged compound that is 1,2-campholide substituted at position 5 by an oxo group. It is a ketolactone and a bridged compound. It derives from a 1,2-campholide.",43.4,0.8,"InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3","1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione",[C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][Branch1][=Branch1][C][C][Ring1][Branch2][=O][C][C]
80698,CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N)S(=O)(=O)O,"The molecule is a naphthalenesulfonic acid that is 6-aminonaphthalene-2-sulfonic acid carrying additional hydroxy and (4-acetamido-2-sulfophenyl)diazenyl substituents at positions 4 and 5 respectively. The disodium salt is the biological stain 'lissamine fast red'. It has a role as a fluorochrome and a histological dye. It is a member of naphthols, a member of azobenzenes, a member of acetamides and an aminonaphthalenesulfonic acid. It is a conjugate acid of a lissamine fast red(2-).",226.0,0.6,"InChI=1S/C18H16N4O8S2/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)",5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid,[C][C][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][O][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
70680288,CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopalmitoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an isopalmitoyl-CoA.,400.0,1.1,"InChI=1S/C37H66N7O17P3S/c1-25(2)15-13-11-9-7-5-6-8-10-12-14-16-28(46)65-20-19-39-27(45)17-18-40-35(49)32(48)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-31(60-62(50,51)52)30(47)36(59-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,47-48H,5-22H2,1-4H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(14-methylpentadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
5460972,C([C@@H](C(=O)[O-])N)[S-],The molecule is the L-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a L-cysteinate(1-). It is an enantiomer of a D-cysteinate(2-).,67.2,-1.8,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1",(2R)-2-amino-3-sulfidopropanoate,[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][S-1]
12775252,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O,"The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a glucosamine oligosaccharide, a member of acetamides and an amino trisaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.",266.0,-5.8,"InChI=1S/C22H38N2O15/c1-6-13(28)17(32)18(33)22(36-6)35-5-10-19(16(31)11(20(34)37-10)23-7(2)26)39-21-12(24-8(3)27)15(30)14(29)9(4-25)38-21/h6,9-22,25,28-34H,4-5H2,1-3H3,(H,23,26)(H,24,27)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21-,22+/m0/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][=Branch1][#Branch1][C@H1][Branch2][=Branch1][C][C@@H1][Branch2][Branch1][=N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][O]
56600471,C1[C@@H](C(=O)C2=CC=CC=C2[C@@H]1O)[C@H]3C[C@H](C4=CC=CC=C4C3=O)O,"The molecule is a ring assembly that consists of two units of 4-hydroxy-3,4-dihydronaphthalen-1(2H)-one joined at their C-2 position. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a member of tetralins, a ring assembly, a secondary alcohol and a cyclic ketone.",74.6,1.7,"InChI=1S/C20H18O4/c21-17-9-15(19(23)13-7-3-1-5-11(13)17)16-10-18(22)12-6-2-4-8-14(12)20(16)24/h1-8,15-18,21-22H,9-10H2/t15-,16-,17-,18-/m1/s1","(2R,4R)-4-hydroxy-2-[(2R,4R)-4-hydroxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-3,4-dihydro-2H-naphthalen-1-one",[C][C@@H1][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][O][C@H1][C][C@H1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O]
6432211,CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C,"The molecule is a diterpene that is abietane having three double bonds located at positions 8, 11 and 13. It has a role as a plant metabolite. It derives from a hydride of an abietane.",0.0,7.1,"InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1","(4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene",[C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@][Branch2][Ring1][C][C][C][C][C][Branch1][Branch2][C@@H1][Ring1][=Branch1][C][C][Ring1][N][Branch1][C][C][C][C]
20279,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O,"The molecule is 2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including hairy-cell leukaemia and chronic lymphocytic leukaemia. It has a role as an antineoplastic agent and an immunosuppressive agent. It is a purine 2'-deoxyribonucleoside and an organochlorine compound.",119.0,0.8,"InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1","(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol",[C][C@@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Branch2][O][C@H1][Ring1][Branch1][N][C][=N][C][=C][Branch1][N][N][=C][Branch1][#Branch1][N][=C][Ring1][=Branch1][Ring1][=Branch2][Cl][N][C][O][O]
44567046,COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3O)OC)OC)OC)C=C1)OC,"The molecule is a methoxyflavan that consists of (2S)-flavan substituted by hydroxy group at position 2' and methoxy groups at positions 7, 8, 3', 4' and 5'. Isolated from the roots of Muntingia calabura, it exhibts anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.",75.6,3.3,"InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3/t13-/m0/s1","6-[(2S)-7,8-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trimethoxyphenol",[C][O][C][=C][Branch2][Ring2][Branch2][C][=C][Branch2][Ring1][=C][C][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=C][C][=Branch1][#C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][O][C][O][C][C][=C][Ring2][Ring1][#Branch1][O][C]
53262277,C([C@@H]([C@@H]1C(=C(C(=O)O1)[O])[O-])O)O,The molecule is the conjugate base of monodehydro-L-ascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a monodehydro-L-ascorbic acid.,90.8,-1.0,"InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-9H,1H2/p-1/t2-,5+/m0/s1",,[C][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@@H1][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][OH0][O-1][O][O]
5280889,CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)O)O,The molecule is a prostaglandin E that is prostaglandin E1 bearing a keto substituent at the 6-position. It has a role as a platelet aggregation inhibitor and a metabolite. It derives from a prostaglandin E1. It is a conjugate acid of a 6-oxoprostaglandin E1(1-).,112.0,1.2,"InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1","7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid",[C][C][C][C][C][C@@H1][Branch2][Ring1][#C][/C][=C][/C@H1][C@@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][O][O]
3083779,CC(C)CCCCCCCCCCCCCCCC(=O)O,"The molecule is a branched-chain saturated fatty acid that is octadecanoic (stearic) acid carrying a methyl substituent at position 17. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 17-methyloctadecanoate.",37.3,7.7,"InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)",17-methyloctadecanoic acid,[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
50993750,C1C(=C(C(=O)O1)C2=CC=C(C=C2)O)CC3=CC(=C(C=C3)O)O,"The molecule is a butenolide that is furan-2(5H)-one substituted by a 3,4-dihydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.",87.0,2.3,"InChI=1S/C17H14O5/c18-13-4-2-11(3-5-13)16-12(9-22-17(16)21)7-10-1-6-14(19)15(20)8-10/h1-6,8,18-20H,7,9H2","3-[(3,4-dihydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-2H-furan-5-one",[C][C][=Branch2][Ring1][=Branch1][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
5281797,CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C,"The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has a role as a metabolite.",107.0,4.2,"InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3","3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one",[C][C][=Branch2][Ring2][=Branch2][=C][C][C][=C][Branch2][Ring1][P][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=C][Branch1][Branch1][C][Ring1][=Branch2][=O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C]
23615571,C([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O,The molecule is dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribitol 5-phosphate.,153.0,-4.3,"InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1","[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] phosphate",[C][Branch2][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O][O]
953,C(COP(=O)(O)O)C(C(=O)O)N,The molecule is an O-phosphoamino acid in which the amino acid specified is homoserine. It is a homoserine derivative and an O-phosphoamino acid.,130.0,-5.5,"InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)",2-amino-4-phosphonooxybutanoic acid,[C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
8292,CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C,"The molecule is an organic thiophosphate, a sulfoxide and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an avicide and a nematicide. It derives from a 4-(methylsulfinyl)phenol.",96.1,2.2,"InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3",diethoxy-(4-methylsulfinylphenoxy)-sulfanylidene-lambda5-phosphane,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][C]
10045178,COC1=CC(=CC(=C1O)OC)C(=O)OC2=CC(=CC(=C2CC(=O)OC)O)O,"The molecule is a benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from Vaccinium ashei, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a benzoate ester, a member of resorcinols, a dimethoxybenzene and a methyl ester.",132.0,2.0,"InChI=1S/C18H18O9/c1-24-14-4-9(5-15(25-2)17(14)22)18(23)27-13-7-10(19)6-12(20)11(13)8-16(21)26-3/h4-7,19-20,22H,8H2,1-3H3","[3,5-dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl] 4-hydroxy-3,5-dimethoxybenzoate",[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][S][=C][C][=Branch1][O][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][O][O]
53355896,CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@H](C)CC)C2=CO1)C)Cl,"The molecule is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbutanoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound.",69.7,4.4,"InChI=1S/C23H25ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h8-13H,6-7H2,1-5H3/b9-8+/t12-,13+,23-/m0/s1","(6aS)-5-chloro-6a-methyl-9-[(2R)-2-methylbutanoyl]-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione",[C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][C@@][Branch2][Ring1][P][C][=Branch2][Ring1][Branch1][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][Ring1][P][=C][O][Ring2][Ring1][Branch1][C][Cl]
70680264,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C(\\C)/C(C)C)C)OC)O,"The molecule is a steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-hydroxy group by beta-cymaropyranose (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots of Cynanchum auriculatum and displays antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a methyl ketone, a deoxy hexoside, a tertiary alcohol, an enoate ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.",152.0,2.8,"InChI=1S/C35H54O10/c1-19(2)20(3)15-28(37)45-27-18-26-31(6)11-10-24(44-29-17-25(42-8)30(38)21(4)43-29)16-23(31)9-12-34(26,40)35(41)14-13-33(39,22(5)36)32(27,35)7/h9,15,19,21,24-27,29-30,38-41H,10-14,16-18H2,1-8H3/b20-15+/t21-,24+,25+,26-,27-,29+,30-,31+,32-,33-,34+,35-/m1/s1","[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate",
135903081,CC1(C=C(C2=CC\\3=C(C=C2N1CCCS(=O)(=O)[O-])OC(=C/C3=C\\C=C\\C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])C6=CC=CC=C6)CS(=O)(=O)[O-])C.[Na+].[Na+].[Na+],"The molecule is an organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-678(3-).",315.0,,"InChI=1S/C43H48N2O15S4.3Na/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50;;;/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3","trisodium;3-(3-carboxypropyl)-2-[(E,3E)-3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)pyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate",
9543859,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,"The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.",72.8,15.4,"InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,41,44H,3-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t41-/m0/s1","[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate",
18134,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"The molecule is a sulfonamide that is the N-ethyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.",83.1,5.4,"InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)","2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetic acid",[C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Branch1][#Branch1][C][Branch2][Ring2][#C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch1][C][Branch1][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F]
14841119,CC(=CCC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)C,"The molecule is a 7-hydroxyisoflavone that is daidzein in which the aromatic hydrogen at position 8 has been replaced by a prenyl group. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones, a polyphenol and an olefinic compound. It derives from a daidzein.",66.8,4.4,"InChI=1S/C20H18O4/c1-12(2)3-8-15-18(22)10-9-16-19(23)17(11-24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-11,21-22H,8H2,1-2H3",7-hydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one,[C][C][=Branch2][Ring2][Ring1][=C][C][C][=C][Branch2][Ring1][O][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C]
1549061,C[C@]12C[C@]1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,"The molecule is an azabicycloalkane that is 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione in which the amino hydrogen is replaced by a 3,5-dichlorophenyl group. A fungicide widely used in horticulture as a seed dressing, pre-harvest spray or post-harvest dip for the control of various diseases. It has a role as an antifungal agrochemical. It is an azabicycloalkane and a dichlorophenyl dicarboximide fungicide.",37.4,3.0,"InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3/t12-,13+","(1R,5S)-3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione",[C][C@][C][C@][Ring1][Ring1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][C]
11010621,C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)O,The molecule is a dpeptide obtained by formal condensation of the carboxy group of L-pyroglutamine with the amino group of L-glutamine It has a role as a human metabolite. It is a conjugate acid of a pyroglutamylglutaminate.,139.0,-2.2,"InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1",(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid,[C][C][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O]
53239763,CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C,The molecule is a carboxylic ester that results from the condensation of the carboxylic acid group of (S)-2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It derives from a (S)-2-trans-abscisic acid.,154.0,-0.2,"InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19?,21-/m1/s1","[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate",[C][C][=C][C][=Branch1][C][=O][C][C][Branch2][Ring2][#Branch2][C@][Ring1][#Branch1][Branch2][Ring2][Ring1][/C][=C][/C][=Branch2][Ring1][N][=C][/C][=Branch1][C][=O][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][/C][O][Branch1][C][C][C]
5355054,C1=NC(=C2C(=N1)NC(=O)N2)N,"The molecule is a oxopurine that is adenine bearing a single oxo substituent at position 8. It has a role as a human metabolite. It is a member of 6-aminopurines, an oxopurine and a nucleobase analogue. It derives from an adenine. It is a tautomer of an 8-hydroxyadenine.",92.9,-1.2,"InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)","6-amino-7,9-dihydropurin-8-one",[C][=N][C][=Branch1][S][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][N]
5517,C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F,"The molecule is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an organofluorine compound, an aminopyrrolidine, a tertiary amino compound, a primary amino compound and a quinolone antibiotic. It is a conjugate base of a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium.",99.8,0.4,"InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)","7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",[C][C][N][Branch1][=Branch1][C][C][Ring1][Branch1][N][C][=C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][C][=O][C][=Branch2][Ring1][=Branch2][=C][N][Branch1][#Branch1][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][C][=Branch1][C][=O][O][F]
51351803,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O,The molecule is an amino tetrasaccharide comprising galactose at the reducing end with a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.,357.0,-8.5,"InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)13(33)10(46-24(11)48-22-14(34)8(3-29)43-23(41)20(22)40)5-42-25-19(39)17(37)21(9(4-30)45-25)47-26-18(38)16(36)12(32)7(2-28)44-26/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12+,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1","N-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][S][C@@H1][Branch2][=Branch1][O][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][C][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O]
92136200,C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)[O-])N,The molecule is a gamma-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-glutamyl)-2-naphthylamine.,95.2,-0.3,"InChI=1S/C15H16N2O3/c16-13(7-8-14(18)19)15(20)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,20)(H,18,19)/p-1/t13-/m0/s1",(4S)-4-amino-5-(naphthalen-2-ylamino)-5-oxopentanoate,[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N]
70678722,CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O,"The molecule is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-24:0).",250.0,11.9,"InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/p-1/t38-,39-,40-,41-,42?,43-,44+,45+,46+,47?/m0/s1","[(2S,3S,4S)-3,4-dihydroxy-2-[[(2S)-2-hydroxytetracosanoyl]amino]octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O][O]
3023585,CCCCCCCCCCCCCCCCCCCCCC(=O)NCCO,The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of docosanoic acid. It is a N-(saturated fatty acyl)ethanolamine and a N-(long-chain-acyl)ethanolamine. It derives from a docosanoic acid.,49.3,9.4,"InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h26H,2-23H2,1H3,(H,25,27)",N-(2-hydroxyethyl)docosanamide,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O]
169485,CC(=CC(=O)NCC(=O)O)C,The molecule is an N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid and a glycine.,66.4,0.6,"InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)",2-(3-methylbut-2-enoylamino)acetic acid,[C][C][=Branch1][=N][=C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C]
71306370,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O,"The molecule is an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.",603.0,-9.0,"InChI=1S/C50H67N10O36P5/c1-21-11-56(46(67)51-41(21)62)36-6-26(61)31(88-36)16-84-98(75,76)94-28-8-38(58-13-23(3)43(64)53-48(58)69)90-33(28)18-86-100(79,80)96-30-10-40(60-15-25(5)45(66)55-50(60)71)92-35(30)20-87-101(81,82)95-29-9-39(59-14-24(4)44(65)54-49(59)70)91-34(29)19-85-99(77,78)93-27-7-37(89-32(27)17-83-97(72,73)74)57-12-22(2)42(63)52-47(57)68/h11-15,26-40,61H,6-10,16-20H2,1-5H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,51,62,67)(H,52,63,68)(H,53,64,69)(H,54,65,70)(H,55,66,71)(H2,72,73,74)/t26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+/m0/s1","[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate",[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C][C@@H1][Branch2][O][N][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][=Branch2][#Branch1][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][#Branch1][Ring2][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][Ring2][P][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch1][#C][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O]
161336,COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"The molecule is a methyl ester, an indole alkaloid, an alkaloid ester and a beta-D-glucoside. It is a conjugate acid of a 3alpha(S)-strictosidinium(1+).",163.0,0.6,"InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1","methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate",[C][O][C][=Branch1][C][=O][C][=C][O][C@H1][Branch2][Ring1][S][C@@H1][Branch2][Ring1][#Branch2][C@@H1][Ring1][=Branch1][C][C@H1][C][=C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
13999769,CC(=O)C(C)(C(=O)[O-])O,The molecule is the conjugate base of 2-acetyllactic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-acetyllactic acid.,77.4,-0.1,"InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1",2-hydroxy-2-methyl-3-oxobutanoate,[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
20839677,C/C=C(/C)\\C(=O)O[C@H]1C2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]([C@]1(C)O)C)OCO5)OC)OC)OCO3,"The molecule is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester side chain. It is isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aromatic ether, a lignan, a fatty acid ester, an organic heteropentacyclic compound and an oxacycle. It derives from an angelic acid.",102.0,4.4,"InChI=1S/C27H30O9/c1-7-13(2)26(28)36-25-16-10-18-22(35-12-33-18)24(31-6)20(16)19-15(8-14(3)27(25,4)29)9-17-21(23(19)30-5)34-11-32-17/h7,9-10,14,25,29H,8,11-12H2,1-6H3/b13-7-/t14-,25-,27-/m0/s1","[(11S,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate",
91825660,C(CCCN)CCN.C(CCCN)CCN.N.N.N.N.N.N.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].Cl[Pt+].Cl[Pt+].[Pt+2],The molecule is a trinuclear platinum coordination entity that is the tetranitrate salt of triplatin. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic nitrate salt. It contains a triplatin(4+).,362.0,,InChI=1S/2C6H16N2.2ClH.4NO3.6H3N.3Pt/c2*7-5-3-1-2-4-6-8;;;4*2-1(3)4;;;;;;;;;/h2*1-8H2;2*1H;;;;;6*1H3;;;/q;;;;4*-1;;;;;;;3*+2/p-2,"azane;chloroplatinum(1+);hexane-1,6-diamine;platinum(2+);tetranitrate",[C][Branch1][Branch1][C][C][C][N][C][C][N].[C][Branch1][Branch1][C][C][C][N][C][C][N].[N].[N].[N].[N].[N].[N].[N+1][=Branch1][C][=O][Branch1][C][O-1][O-1].[N+1][=Branch1][C][=O][Branch1][C][O-1][O-1].[N+1][=Branch1][C][=O][Branch1][C][O-1][O-1].[N+1][=Branch1][C][=O][Branch1][C][O-1][O-1].[Cl][Pt+1].[Cl][Pt+1].[Pt+2]
71296136,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C=C)CO)O)O)O,The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.,301.0,0.1,"InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1","3-[[(2R,3S,4S,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid",
49792007,C([C@H]([C@H]([C@](COP(=O)([O-])[O-])(C(=O)[O-])O)O)O)O,"The molecule is an organophosphate oxoanion that is a trianion resulting from the deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol 1-phosphate.",194.0,-4.2,"InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1","(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(phosphonatooxymethyl)pentanoate",[C][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@H1][Branch2][Ring1][=Branch1][C@][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O]
25322932,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+],"The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of S-(2,4-dinitrophenyl)glutathione. Major microspecies at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a S-(2,4-dinitrophenyl)glutathione.",283.0,-1.6,"InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-1/t9-,10-/m0/s1","(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate",[C][=C][C][=Branch2][Ring1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1][S][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
70678947,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O,"The molecule is a branched amino tetrasaccharide comprising an alpha-D-galactosyl-(1->3)-beta-D-galactopsyl-(1->4)-N-acetyl-beta-D-glucosamine linear trisaccharide, the central galactoside residue of which is linked to a further alpha-D-galactose residue via an alpha(1->4) glycosidic bond. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.",357.0,-8.5,"InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(9(4-30)42-23(11)41)46-26-19(40)22(48-25-18(39)16(37)13(34)8(3-29)44-25)21(10(5-31)45-26)47-24-17(38)15(36)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26+/m1/s1","N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][S][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch2][Branch1][N][C@H1][Branch2][Ring2][C][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
3542,CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3,The molecule is a member of isoquinolines and a N-sulfonylpiperazine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.,70.7,1.0,"InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3",5-(2-methylpiperazin-1-yl)sulfonylisoquinoline,[C][C][C][N][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Ring1][=Branch1]
53356686,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@H]5[C@H](O[C@@H]([C@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O,The molecule is a branched amino hexasaccharide consisting of alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose having a alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl group attached at the 4'-position (on the galactosaminyl residue). It is an amino hexasaccharide and a galactosamine oligosaccharide.,524.0,-12.2,"InChI=1S/C40H68N2O31/c1-9(49)41-17-33(72-38-27(59)22(54)19(51)11(3-43)65-38)21(53)13(5-45)64-36(17)70-31-15(7-47)68-40(29(61)25(31)57)71-32-16(8-48)67-37(69-30-14(6-46)63-35(62)26(58)24(30)56)18(42-10(2)50)34(32)73-39-28(60)23(55)20(52)12(4-44)66-39/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39+,40-/m1/s1","N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch2][Branch2][C@H1][Branch2][Branch2][Ring1][C@H1][Branch2][#Branch1][=N][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=Branch1][P][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@H1][C@H1][Branch2][Branch1][=N][O][C@H1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch1][=C][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][C][O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
5460957,C1=CC=C(C=C1)C[C@@H](C(=O)O)[NH3+],"The molecule is an optically active form of phenylalaninium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-phenylalanine. It is an enantiomer of a D-phenylalaninium.",64.9,-1.5,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1",[(1S)-1-carboxy-2-phenylethyl]azanium,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][NH3+1]
25201943,CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+],The molecule is trication of N(1)-acetylspermine arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermine.,90.0,-0.8,"InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3",3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium,[C][C][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][C][C][NH2+1][C][C][C][NH3+1]
131801235,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O,"The molecule is a 1-acylglycero-3-phospho-1'-glycerol(1-) that is the conjugate base of (S,S)-3-oleoyl-sn-glycero-1-phospho-(1'-sn-glycerol) obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol.",146.0,4.3,"InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23-/m0/s1","[(2S)-2,3-dihydroxypropyl] [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate",
5460908,CC[C@@H](C)[C@H](C(=O)[O-])N,The molecule is the D-enantiomer of isoleucinate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-isoleucine. It is an enantiomer of a L-isoleucinate.,66.2,-1.1,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1","(2R,3R)-2-amino-3-methylpentanoate",[C][C][C@@H1][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N]
11,C(CCl)Cl,The molecule is a member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. It has a role as a non-polar solvent and a mutagen.,0.0,1.5,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,"1,2-dichloroethane",[C][Branch1][Ring1][C][Cl][Cl]
439517,C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N,"The molecule is a carbohydrazide, a L-glutamic acid derivative, a member of benzyl alcohols and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an agaritine zwitterion.",125.0,-2.8,"InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1",(2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acid,[C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][O][N][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
25246122,COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\\C/C=C\\CC=C)[O-],The molecule is an organic anion which is obtained by removal of a proton from the hydroxy group of sorgoleone. The major form of sorgoleone at pH 7.3. It is a conjugate base of a sorgoleone.,66.4,6.7,"InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/p-1/b6-5-,9-8-","4-methoxy-3,6-dioxo-2-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-1,4-dien-1-olate",
12587,CC(C)CCC(=O)O,"The molecule is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isocaproate.",37.3,1.4,"InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",4-methylpentanoic acid,[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
6419954,CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.O.[Na+],"The molecule is an organic sodium salt that is the monohydrate form of sulfacetamide sodium. It has a role as an antimicrobial agent, an antiinfective agent and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is an organic sodium salt and a hydrate. It contains a member of sulfacetamide sodium anhydrous.",87.6,,"InChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;+1;/p-1",sodium;acetyl-(4-aminophenyl)sulfonylazanide;hydrate,[C][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N].[O].[Na+1]
11035822,CC1=CC(=O)[C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O,"The molecule is a quassinoid isolated from Quassia indica and Samadera madagascariensis. It exhibits antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, an organic heteropentacyclic compound, a cyclic ether, an enone, a bridged compound, a lactone, a secondary alcohol and a secondary alpha-hydroxy ketone.",110.0,-1.4,"InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1","(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione",[C][C][=C][C][=Branch1][C][=O][C@H1][Branch2][Ring2][N][C@][Branch2][Ring2][#Branch1][C@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][C@][C@@H1][Ring1][#Branch1][C@H1][Branch2][Ring1][=Branch1][C@H1][C@][Branch1][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][=Branch1][Branch1][Branch1][O][C][Ring1][O][C][O][C][O]
70679076,CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O,The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.,189.0,9.6,"InChI=1S/C40H79NO10/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-27-33(44)39(49)41-31(29-50-40-38(48)37(47)36(46)34(28-42)51-40)35(45)32(43)26-23-20-17-15-14-16-19-22-25-30(2)3/h30-38,40,42-48H,4-29H2,1-3H3,(H,41,49)/t31-,32+,33?,34+,35-,36+,37-,38+,40+/m0/s1","N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyheptadecanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O][O]
129626771,CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCC,"The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a hexanoate and a heptanoate. It is a tautomer of a 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine.",139.0,2.2,"InChI=1S/C18H36NO8P/c1-3-5-7-9-10-17(20)24-14-16(27-18(21)11-8-6-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23)/t16-/m1/s1",2-azaniumylethyl [(2R)-3-heptanoyloxy-2-hexanoyloxypropyl] phosphate,[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][NH3+1][O][C][=Branch1][C][=O][C][C][C][C][C]
10185281,CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C,"The molecule is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a histamine antagonist. It is a chromenol, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.",145.0,6.3,"InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3","1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one",[C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring2][N][=C][Branch2][Ring2][#Branch1][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][O][O][C][=C][C][Branch1][Branch1][O][Ring2][Ring1][O][Branch1][C][C][C]
145864719,CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)O)O.[Na+],"The molecule is a neoglycolipid consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, onr fucose residue, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a glycoside, a neoglycolipid and an oligosaccharide sulfate. It contains a delta-lactam ring.",567.0,,"InChI=1S/C71H128N2O34S.Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-40(30-28-26-24-22-20-18-16-14-12-10-8-6-2)36-95-66-56(88)54(86)59(45(35-77)100-66)102-68-57(89)63(51(83)43(33-75)98-68)105-65-48(72-39(4)78)62(104-67-55(87)53(85)49(81)38(3)97-67)60(46(101-65)37-96-108(92,93)94)103-69-58(90)64(52(84)44(34-76)99-69)107-71-31-41(79)47(73-70(71)91)61(106-71)50(82)42(80)32-74;/h38,40-69,74-77,79-90H,5-37H2,1-4H3,(H,72,78)(H,73,91)(H,92,93,94);/q;+1/p-1/t38-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53+,54+,55-,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68-,69-,71?;/m0./s1","sodium;[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(3R,4R,8S)-8-hydroxy-6-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxa-5-azabicyclo[2.2.2]octan-1-yl]oxy]oxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl sulfate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C@H1][C@@H1][Branch2][O][Branch1][C@H1][Branch2][#Branch2][S][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch2][=C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Branch2][Ring1][C@H1][Branch2][=Branch1][#Branch2][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@H1][C@@H1][Branch2][Ring2][S][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C][C][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][Ring1][=C][=O][O][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][O].[Na+1]
9554,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,"The molecule is a fluoroalkanoic acid that is perfluorinated octanoic acid. It has a role as an environmental contaminant, a xenobiotic, a carcinogenic agent, a surfactant and an endocrine disruptor. It derives from a perfluorooctane and an octanoic acid.",37.3,4.9,"InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)","2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid",[C][=Branch1][C][=O][Branch2][Branch1][#Branch1][C][Branch2][Ring2][#C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch1][C][Branch1][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][O]
5282457,CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,The molecule is an octadecadienoic acid containing two E (trans) double bonds at positions 9 and 12. It has a role as a metabolite. It is an octadecadienoic acid and an omega-6 fatty acid.,37.3,6.8,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+","(9E,12E)-octadeca-9,12-dienoic acid",[C][C][C][C][C][/C][=C][/C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
1179,C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O,The molecule is a uroporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a uroporphyrinogen III(8-).,362.0,0.0,"InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)","3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid",[C][C][=C][Branch2][Branch2][Branch2][C][=Branch2][#Branch1][=C][=C][Branch1][Ring2][N][Ring1][Branch1][C][C][=C][Branch2][=Branch1][O][C][=Branch2][Branch1][P][=C][Branch1][Ring2][N][Ring1][Branch1][C][C][=C][Branch2][Ring2][=C][C][=Branch2][Ring2][Ring2][=C][Branch1][Ring2][N][Ring1][Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][Branch2][=C][Ring2][Ring1][#Branch1][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O]
54706898,CCC(C)CCCCCCCCCCC(=O)C1=C(C(N(C1=O)C)C)O,"The molecule is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-12-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.",57.6,6.5,"InChI=1S/C21H37NO3/c1-5-16(2)14-12-10-8-6-7-9-11-13-15-18(23)19-20(24)17(3)22(4)21(19)25/h16-17,24H,5-15H2,1-4H3","3-hydroxy-1,2-dimethyl-4-(12-methyltetradecanoyl)-2H-pyrrol-5-one",[C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][=N][C][Branch1][=Branch2][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][O]
29982675,CC1=C(C(CCC1=O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C,"The molecule is a retinoid anion that is the conjugate base of 9-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-oxoretinoic acid.",57.2,5.5,"InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7-,15-13+","(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate",
86583377,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)O,The molecule is a 1-acyl-sn-glycero-3-phosphoglycero(1-) in which the 1-acyl substituent is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-sn-glycero-3-phosphoglycerol.,146.0,4.3,"InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22?,23-/m1/s1","2,3-dihydroxypropyl [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate",
25202413,COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O,"The molecule is a flavonoid oxoanion that is the conjugate base of isorhamnetin, arising from the deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of an isorhamnetin.",119.0,3.1,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3/p-1","5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-olate",[C][O][C][=C][Branch2][Ring2][Ring2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O][O-1][O]
56927884,C1=CC2=C(C=C1NC(=O)CCCC(=O)[O-])NC(=[NH+]2)N,The molecule is a zwitterion obtained by transfer of a proton from the carboxy group to position 3 of the benzimidazole ring of 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid. It is a zwitterion and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid.,125.0,0.9,"InChI=1S/C12H14N4O3/c13-12-15-8-5-4-7(6-9(8)16-12)14-10(17)2-1-3-11(18)19/h4-6H,1-3H2,(H,14,17)(H,18,19)(H3,13,15,16)",5-[(2-amino-3H-benzimidazol-1-ium-5-yl)amino]-5-oxopentanoate,[C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][Ring2][=NH1+1][Ring1][S][N]
91861401,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O,"The molecule is an amino disaccharide consisting of beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from a beta-D-glucose and a N-acetyl-beta-D-glucosamine.",198.0,-4.7,"InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+/m1/s1","N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][Ring2][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
3016,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,"The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant, an anxiolytic drug, an anticonvulsant and a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound.",32.7,3.0,"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3","7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one",[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=C][C][=C][Ring1][Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
138911170,CC[C@@H](C(=O)NCC(=O)O)NC(=O)CCC(=O)C(=O)O,"The molecule is a dipeptide that is N-[(2S)-2-aminobutanoyl]glycine in which the terminal amino group has been acylated by formal condensation of the 5-carboxy group of 2-oxopentanedioic acid. It is a dipeptide, a secondary carboxamide and an oxo dicarboxylic acid. It is a conjugate acid of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine(2-).",150.0,-1.3,"InChI=1S/C11H16N2O7/c1-2-6(10(18)12-5-9(16)17)13-8(15)4-3-7(14)11(19)20/h6H,2-5H2,1H3,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t6-/m0/s1","5-[[(2S)-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-2,5-dioxopentanoic acid",[C][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
91848494,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O,The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides.,207.0,-4.2,"InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16-/m1/s1","N-[(2S,3R,4R,5S,6R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][#Branch2][C@@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][#C][O][C@@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][#C][O][C][Branch1][#Branch2][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][O][O][C][O][O][O]
1549103,C1=C(NC=N1)/C=C\\C(=O)O,The molecule is a urocanic acid in which the double bond of the carboxyethene moiety has Z configuration. It is a conjugate acid of a cis-urocanate.,66.0,0.0,"InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-",(Z)-3-(1H-imidazol-5-yl)prop-2-enoic acid,
49852310,CCCCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+],The molecule is a cationic sphingoid that is the conjugate acid of 3-dehydrosphinganine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 3-dehydrosphinganine.,64.9,5.7,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1",[(2S)-1-hydroxy-3-oxooctadecan-2-yl]azanium,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][NH3+1]
57262456,CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N,The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-valine. It derives from a L-glutamine and a L-valine.,136.0,-4.5,"InChI=1S/C10H19N3O4/c1-5(2)8(10(16)17)13-9(15)6(11)3-4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,8-/m0/s1","(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoic acid",[C][C][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N]
91851033,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O,The molecule is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.,752.0,-17.0,"InChI=1S/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=N][=N][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@H1][Branch2][N][=Branch2][C@H1][Branch2][Branch2][Branch1][C@@H1][Branch2][#Branch1][S][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][#Branch1][C][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
11564465,[7Li],"The molecule is the stable isotope of lithium with relative atomic mass 7.016004, 92.5 atom percent natural abundance and nuclear spin 3/2.",0.0,,InChI=1S/Li/i1+0,lithium-7,[7Li]
1388675,C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@@H]5C4=C3CCC5,"The molecule is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (S)-enantiomer of tetrindole. It is a conjugate base of a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole.",17.0,4.4,"InChI=1S/C20H26N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2/t18-/m0/s1","(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene",[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][C@@H1][C][Ring1][=Branch1][=C][Ring1][O][C][C][C][Ring1][=Branch1]
6436265,C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C,"The molecule is a piperidine alkaloid that is decahydronaphtho[2,3-c]furan-1(3H)-one substituted by a methyl group at position 3 and a 2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl group at position 4. It has been isolated from the bark of Australian magnolias. It has a role as a muscarinic antagonist. It is a piperidine alkaloid, a gamma-lactone and an organic heterotricyclic compound.",29.5,5.0,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1","(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one",[C][C@H1][C][C][C][C@@H1][Branch1][Branch1][N][Ring1][=Branch1][C][/C][=C][/C@@H1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C@H1][C@@H1][Ring1][#Branch2][C@@H1][Branch1][=Branch1][O][C][Ring1][Branch1][=O][C]
52921642,CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/OCC(=O)O)/CC[C@]34C)C)O,"The molecule is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position and a hydroxy group at the 17alpha-position. It is a monocarboxylic acid, a 20-oxo steroid, an oxime O-ether, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone 3-O-(carboxymethyl)oxime.",96.2,3.3,"InChI=1S/C23H33NO5/c1-14(25)23(28)11-8-19-17-5-4-15-12-16(24-29-13-20(26)27)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,28H,4-11,13H2,1-3H3,(H,26,27)/b24-16+/t17-,18+,19+,21+,22+,23+/m1/s1","2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid",[C][C][=Branch1][C][=O][C@][Branch2][Ring2][Branch2][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=C][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][/C][=Branch1][=Branch2][=N][/O][C][C][=Branch1][C][=O][O][/C][C][C@][Ring1][S][Ring1][N][C][C][O]
80635,C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N,The molecule is a sulfonamide that is sulfanilamide substituted at the sulfonamide nitrogen by a 4-carboxyphenyl group. It has a role as an allergen. It is a sulfonamide and a member of benzoic acids. It derives from a sulfanilamide.,118.0,1.6,"InChI=1S/C13H12N2O4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,14H2,(H,16,17)",4-[(4-aminophenyl)sulfonylamino]benzoic acid,[C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]
24778770,CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl and acetyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid.",111.0,5.2,"InChI=1S/C26H50NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h11-12,25H,6-10,13-23H2,1-5H3/b12-11-/t25-/m1/s1",[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,
86289063,C1C=CN(C=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O,The molecule is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NADH; major species at pH 7.3. It is a conjugate base of an alpha-NADH.,323.0,-5.9,"InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate",[C][C][=C][N][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch2][Branch1][S][C@@H1][Branch2][Branch1][O][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][O][O]
86289831,C[C@H](CCCCCC[C@H](CC(=O)O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid that is (10R)-10-hydroxyundecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a medium-chain fatty acid and a dihydroxy monocarboxylic acid. It derives from a (10R)-10-hydroxyundecanoic acid.",77.8,1.4,"InChI=1S/C11H22O4/c1-9(12)6-4-2-3-5-7-10(13)8-11(14)15/h9-10,12-13H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1","(3R,10R)-3,10-dihydroxyundecanoic acid",[C][C@H1][Branch1][P][C][C][C][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O]
72551471,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-).",409.0,-0.5,"InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenethioate",
122391302,CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-],"The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-leucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-oleoyl-L-leucine.",69.2,9.0,"InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b12-11-/t22-/m0/s1",(2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate,
71768073,C[C@H]1C(CC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O,"The molecule is a member of the class of isocoumarins that is asperentin substituted by an additional hydroxy group at position 5'. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols. It derives from an asperentin.",96.2,2.3,"InChI=1S/C16H20O6/c1-8-13(18)3-2-11(21-8)7-12-5-9-4-10(17)6-14(19)15(9)16(20)22-12/h4,6,8,11-13,17-19H,2-3,5,7H2,1H3/t8-,11+,12?,13?/m0/s1","6,8-dihydroxy-3-[[(2R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one",[C][C@H1][C][Branch2][Ring2][Ring1][C][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][C][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O][Ring1][=N][O]
152423,C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CN,The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.,84.2,2.8,"InChI=1S/C21H21N3O2/c22-14-20(25)24-19(12-15-6-2-1-3-7-15)21(26)23-18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19H,12,14,22H2,(H,23,26)(H,24,25)/t19-/m0/s1",(2S)-2-[(2-aminoacetyl)amino]-N-naphthalen-2-yl-3-phenylpropanamide,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N]
86289881,C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O,The molecule is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#24 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#24.,175.0,2.4,"InChI=1S/C26H48O11/c1-16(34-25-19(29)14-18(28)17(2)35-25)12-10-8-6-4-3-5-7-9-11-13-21(30)37-26-24(33)23(32)22(31)20(15-27)36-26/h16-20,22-29,31-33H,3-15H2,1-2H3/t16-,17+,18-,19-,20-,22-,23+,24-,25-,26+/m1/s1","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate",[C][C@H1][C@@H1][Branch2][Branch1][#Branch1][C][C@H1][Branch2][Ring2][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
16961,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+],The molecule is an organic sodium salt which is the disodium salt of dexamethasone phosphate. It has a role as a glucocorticoid receptor agonist. It contains a dexamethasone phosphate(2-).,147.0,,"InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1","disodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate",[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch2][Ring2][#Branch2][C@][Ring1][O][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=C][C][C@@][Ring1][#C][Branch2][Ring1][=Branch1][C@][Ring2][Ring1][C][Branch1][#C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][O][F][C].[Na+1].[Na+1]
147394,COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"The molecule is a flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component. It has a role as a metabolite. It is a flavanone 7-O-beta-D-glucoside, a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone, a monosaccharide derivative and a member of 4'-methoxyflavanones. It derives from a hesperetin.",175.0,0.6,"InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1","(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one",[C][O][C][=C][Branch2][Branch1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
5281252,CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C,"The molecule is a carotenol that is a natural xanthophyll pigment. It was formerly used as a food colourant (E161d), but approval for this purpose has been withdrawn throughout the European Union. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a gamma-carotene.",20.2,13.2,"InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1","(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol",
73417092,C[C@H](C(=O)O)O.C[C@@H](C(=O)O)O,The molecule is a racemate comprising equimolar amounts of (R)- and (S)-lactic acid. It has a role as a food acidity regulator. It contains a (S)-lactic acid and a (R)-lactic acid. It is a conjugate acid of a lactate.,115.0,,"InChI=1S/2C3H6O3/c2*1-2(4)3(5)6/h2*2,4H,1H3,(H,5,6)/t2*2-/m10/s1",(2R)-2-hydroxypropanoic acid;(2S)-2-hydroxypropanoic acid,[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O].[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
118987304,CC12C3C(C1NC(=O)NC2=O)NC(=O)N=C3N,"The molecule is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,7(3H)-trione carrying additional methyl and amino substituents at positions 4a and 5 respectively. It has a role as a Mycoplasma genitalium metabolite.",126.0,-2.5,"InChI=1S/C9H11N5O3/c1-9-2-3(11-7(16)13-5(2)10)4(9)12-8(17)14-6(9)15/h2-4H,1H3,(H3,10,11,13,16)(H2,12,14,15,17)","9-amino-7-methyl-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodec-9-ene-4,6,11-trione",[C][C][C][C][Branch1][=C][C][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O][N][C][=Branch1][C][=O][N][=C][Ring1][=C][N]
86289598,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)C=O)C,"The molecule is a C21-steroid that is progesterone carrying two additional oxo substituents at positions 11 and 21 It is a 21-oxo steroid, an 11-oxo steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid and a steroid aldehyde. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.",68.3,2.1,"InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-16,19H,3-8,10H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1","2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde",[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][=Branch1][C][=O][C][C@][Branch1][#C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][C][=O][C]
91666360,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OS(=O)(=O)O)O)O,"The molecule is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying a palmitoyl group at position 2 and three stearoyl groups at positions 3, 6 and 6' It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a trehalose sulfate and a sulfoglycolipid. It is a conjugate acid of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-).",266.0,29.2,"InChI=1S/C82H154O18S/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-71(83)93-67-69-75(87)77(89)79(100-101(90,91)92)81(95-69)99-82-80(98-74(86)66-62-58-54-50-45-39-32-28-24-20-16-12-8-4)78(97-73(85)65-61-57-53-49-46-42-38-35-31-27-23-19-15-11-7-3)76(88)70(96-82)68-94-72(84)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h69-70,75-82,87-89H,5-68H2,1-4H3,(H,90,91,92)/t69-,70-,75-,76-,77+,78+,79-,80-,81-,82-/m1/s1","[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][C@H1][Branch2][Branch2][#C][C@@H1][Branch2][Branch2][#Branch2][C@H1][Branch2][#Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@@H1][Branch2][Branch1][=N][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O]
86289401,C1=NC(=C(N1)CCC(=O)[O-])O,"The molecule is a monocarboxylic acid anion that is the conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It is a conjugate acid of a 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide.",89.0,0.5,"InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3,11H,1-2H2,(H,7,8)(H,9,10)/p-1",3-(4-hydroxy-1H-imidazol-5-yl)propanoate,[C][=N][C][=Branch1][=C][=C][Branch1][Ring2][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][O-1][O]
25271747,C[C@@H](C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O,The molecule is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is an enantiomer of a (R)-vedaprofen.,37.3,5.7,"InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m0/s1",(2S)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid,[C][C@@H1][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]
442771,COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O,"The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 4' respectively. It has a role as a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from an isoflavanone.",96.2,2.5,"InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3","5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one",[C][O][C][=C][C][=Branch2][Ring1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][O]
52937174,CC(C)C1=C2CC[C@@H]3[C@@](C2=C(C=C1)O)(CCC[C@]3(C)C(=O)O)C,"The molecule is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a hydroxy group at position 11, a propan-2-yl group at position 14 and a carboxy group at position 16. It has been isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and a monocarboxylic acid.",57.5,5.2,"InChI=1S/C20H28O3/c1-12(2)13-6-8-15(21)17-14(13)7-9-16-19(17,3)10-5-11-20(16,4)18(22)23/h6,8,12,16,21H,5,7,9-11H2,1-4H3,(H,22,23)/t16-,19+,20+/m1/s1","(1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid",[C][C][Branch1][C][C][C][=C][C][C][C@@H1][C@@][Branch1][N][C][Ring1][=Branch1][=C][Branch1][Branch1][C][=C][Ring1][#Branch2][O][Branch1][#C][C][C][C][C@][Ring1][O][Branch1][C][C][C][=Branch1][C][=O][O][C]
53359350,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=CC=C(C=C3)[C@@H]4CC5=C(C(=CC=C5)O)C(=O)O4)CO)O)O)O)O,"The molecule is a member of the class of dihydroisocoumarins that is hydrangenol attached to a 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a disaccharide derivative and a member of phenols. It derives from a hydrangenol.",205.0,0.3,"InChI=1S/C27H32O13/c1-11-19(30)21(32)22(33)26(36-11)40-24-20(31)17(10-28)39-27(23(24)34)37-14-7-5-12(6-8-14)16-9-13-3-2-4-15(29)18(13)25(35)38-16/h2-8,11,16-17,19-24,26-34H,9-10H2,1H3/t11-,16-,17+,19-,20+,21+,22+,23+,24-,26-,27+/m0/s1","(3S)-3-[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-8-hydroxy-3,4-dihydroisochromen-1-one",[C][C@H1][C@@H1][Branch2][=Branch1][#Branch1][C@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][#Branch2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][Ring1][N][C][O][O][O][O][O]
5352099,CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\\O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CC=C(C)C)C(=C)C)C,"The molecule is a member of the class of benzophenones isolated from the stem bark of Allanblackia stuhlmannii and has been shown to exhibit antileishmanial and anticholinesterase activity. It has a role as a metabolite, an apoptosis inducer, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of benzophenones, a polyphenol and a bridged compound.",112.0,10.3,"InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31+/t27-,28-,37-,38+/m1/s1","(1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione",
6857396,CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O)O,"The molecule is a ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-acetylneuraminic acid.",180.0,-2.8,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1","(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring1][O][C][C][Branch1][#C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O]
16725794,COC(=O)C1=C(C(=NC(=N1)C2CC2)N)Cl,"The molecule is a pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor. It has a role as a herbicide and a synthetic auxin. It is a pyrimidinecarboxylate ester, a primary amino compound, an organochlorine pesticide and a methyl ester. It derives from an aminocyclopyrachlor.",78.1,1.2,"InChI=1S/C9H10ClN3O2/c1-15-9(14)6-5(10)7(11)13-8(12-6)4-2-3-4/h4H,2-3H2,1H3,(H2,11,12,13)",methyl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate,[C][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][=N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][Cl]
9839333,C1C[C@H](N(C1)C(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)O,The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-proline. It derives from a L-tryptophan and a L-proline.,99.4,-1.0,"InChI=1S/C16H19N3O3/c17-12(15(20)19-7-3-6-14(19)16(21)22)8-10-9-18-13-5-2-1-4-11(10)13/h1-2,4-5,9,12,14,18H,3,6-8,17H2,(H,21,22)/t12-,14-/m0/s1",(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid,[C][C][C@H1][Branch2][Ring1][=N][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][O]
65663,CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,"The molecule is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide. It has a role as a cathepsin B inhibitor and an anticoronaviral agent. It is a L-leucine derivative, a monocarboxylic acid amide, an epoxide and an ethyl ester.",97.0,2.3,"InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1","ethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate",[C][C][O][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Ring2][O][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C]
5312441,CCCC/C=C\\CCCCCCCCCCCC(=O)O,The molecule is an octadecenoic acid with a cis-double bond at position C-13. It is a conjugate acid of a (13Z)-octadecenoate.,37.3,7.2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5-",(Z)-octadec-13-enoic acid,
56955925,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)CO)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O,The molecule is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Man residue attached via an alpha-(1->3)-linkage. It is an amino hexasaccharide and a glucosamine oligosaccharide.,504.0,-12.1,"InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)66-35(17)69-31-15(6-45)63-34(60)18(41-10(2)47)32(31)70-38-29(59)25(55)21(51)13(4-43)65-38)68-39-33(71-37-27(57)19(49)11(48)7-61-37)26(56)22(52)16(67-39)8-62-36-28(58)24(54)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33+,34?,35+,36+,37+,38-,39+/m1/s1","N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch2][#C][C@@H1][Branch2][Branch1][N][C@H1][Branch2][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][#Branch2][O][C][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][C@H1][C@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][C@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O][O][O]
6941547,CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-mecoprop. It is an enantiomer of a (R)-2-(4-chloro-2-methylphenoxy)propanoate.",49.4,3.8,"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1",(2S)-2-(4-chloro-2-methylphenoxy)propanoate,[C][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O-1]
7641,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,"The molecule is a diester resulting from the formal condensation of the carboxy groups of adipic acid with 2-ethylhexan-1-ol. It is used as a plasticiser in the preparation of various polymers. It has a role as a plasticiser. It is a diester, a carboxylic ester and a member of dicarboxylic acids and O-substituted derivatives. It derives from a 2-ethylhexan-1-ol and an adipic acid.",52.6,6.8,"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",bis(2-ethylhexyl) hexanedioate,[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C]
53320361,C1C2CC3CC1CC(C2)(C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N,"The molecule is a dipeptide formed from L-arginine and L-phenylalaninamide residues in which a hydrogen attached to the nitrogen of the alpha-amino group of the arginine residue has been replaced by a 1-adamantanecarbonyl group. It has been reported to be a potent and selective antagonist of neuropeptide FF (NPFF) receptors, but more recently found to be an agonist at both NPFF1R and the kisspeptin receptor (KISS1R). It has a role as a neuropeptide FF receptor antagonist, a neuropeptide FF receptor agonist and a kisspeptin receptor agonist. It derives from an Arg-Ala.",166.0,1.4,"InChI=1S/C26H38N6O3/c27-22(33)21(12-16-5-2-1-3-6-16)31-23(34)20(7-4-8-30-25(28)29)32-24(35)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-3,5-6,17-21H,4,7-15H2,(H2,27,33)(H,31,34)(H,32,35)(H4,28,29,30)/t17?,18?,19?,20-,21-,26?/m0/s1",N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]adamantane-1-carboxamide,[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][Branch1][Ring2][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N]
44575705,C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)O,"The molecule is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.",77.8,6.1,"InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,23-,26-,27+,28-,29+,30+/m0/s1","(2S,4S,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid",[C][C@][C][C][C@H1][Branch2][Branch1][O][C][Branch2][Branch1][Ring1][C@@H1][Ring1][=Branch1][C][C][C@@][Branch2][Ring2][=Branch2][C@@H1][Ring1][#Branch2][C][C][=C][C@][Ring1][=Branch1][Branch2][Ring1][N][C][C][C@@][Branch2][Ring1][Branch1][C@H1][Ring1][=Branch1][C][C@][Branch1][=Branch1][C][C@@H1][Ring1][=Branch1][O][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][O]
135398747,C[N+]1=CC=CC=C1/C=N/O,"The molecule is a pyridinium ion that is 1-methylpyridinium substituted by a (hydroxyimino)methyl group at position 2. It has a role as a cholinergic drug, a cholinesterase reactivator, an antidote to organophosphate poisoning and an antidote to sarin poisoning.",36.5,1.0,"InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1",(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine,[C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/O]
443450,C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O,"The molecule is a C20-gibberellin, initially identified in Gibberella fujikuroi, in which the gibbane skeleton carries 1beta- and 4aalpha-methyl groups, 1alpha- and 10beta-carboxy substituents, and a methylene group at C-8 (all gibbane numberings). It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A12(2-).",74.6,3.9,"InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1","(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid",[C][C@@][C][C][C][C@@][Branch2][Ring1][S][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][C@][C@H1][Ring1][=Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=C][C][Ring1][=Branch2][C][=Branch1][C][=O][O][Branch1][C][C][C][=Branch1][C][=O][O]
126843446,CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CC(=O)N)N,"The molecule is an oligopeptide composed of L-asparagine, L-proline, L-valine, L-valine, L-histidine, L-phenylalanine, L-phenylalanine, L-lysine, L-asparagine, L-isoleucine, L-valine, L-threonine, L-proline, L-arginine, L-threonine, L-proline, L-proline, L-proline and L-serine joined in sequence by peptide linkages.",807.0,-5.3,"InChI=1S/C101H155N27O25/c1-11-55(8)79(94(146)120-78(54(6)7)93(145)123-81(57(10)131)98(150)126-41-23-33-70(126)88(140)112-63(31-20-38-109-101(106)107)83(135)122-80(56(9)130)99(151)128-43-25-36-73(128)97(149)127-42-24-35-72(127)96(148)125-40-22-32-69(125)89(141)117-68(50-129)100(152)153)121-87(139)67(48-75(105)133)115-82(134)62(30-18-19-37-102)111-84(136)64(44-58-26-14-12-15-27-58)113-85(137)65(45-59-28-16-13-17-29-59)114-86(138)66(46-60-49-108-51-110-60)116-91(143)76(52(2)3)119-92(144)77(53(4)5)118-90(142)71-34-21-39-124(71)95(147)61(103)47-74(104)132/h12-17,26-29,49,51-57,61-73,76-81,129-131H,11,18-25,30-48,50,102-103H2,1-10H3,(H2,104,132)(H2,105,133)(H,108,110)(H,111,136)(H,112,140)(H,113,137)(H,114,138)(H,115,134)(H,116,143)(H,117,141)(H,118,142)(H,119,144)(H,120,146)(H,121,139)(H,122,135)(H,123,145)(H,152,153)(H4,106,107,109)/t55?,56?,57?,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-,78-,79-,80-,81-/m0/s1","(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid",[C][C][C][Branch1][C][C][C@@H1][Branch2][=Branch2][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N]
70680335,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O,"The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.",286.0,-6.9,"InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)19(9(4-26)37-20(11)35)40-22-18(34)17(33)14(30)10(39-22)5-36-21-12(24-7(2)28)15(31)13(29)8(3-25)38-21/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19-,20-,21+,22+/m1/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][P][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch2][Ring2][=N][C@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][O][O]
5464344,C[C@@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O,"The molecule is a member of the class of imidazolidines that is imidapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of imidapril used to treat hypertension. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a drug metabolite. It is a dipeptide, a member of imidazolidines, a secondary amino compound, a dicarboxylic acid and a N-acylurea. It derives from an imidapril.",127.0,-1.4,"InChI=1S/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,13-,14-/m0/s1",(4S)-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid,[C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][=Branch1][C][=O][O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
612831,CC1=C(C(=C(C(=C1Cl)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O)Cl,"The molecule is a member of the class of benzophenones that is sulochrin in which the hydrogens at positions 3 and 5 are substituted by chloro groups. It is isolated from several Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of phenols, a methyl ester, a member of benzophenones, a dichlorobenzene and an aromatic ether. It derives from a sulochrin. It is a conjugate acid of a dihydrogeodin(2-).",113.0,4.2,"InChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3","methyl 2-(3,5-dichloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate",[C][C][=C][Branch2][Ring2][#Branch2][C][=Branch2][Ring2][Branch1][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][O][C][O][Cl]
71581240,CCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-pentadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z)-pentadecenoyl-CoA(4-).",389.0,0.2,"InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h8-9,23-25,29-31,35,46-47H,4-7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b9-8-/t25-,29-,30-,31+,35-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-pentadec-9-enethioate",
38521,C1CCC2(CC1)OCC(O2)CN=C(N)N,"The molecule is a spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an antihypertensive agent and an adrenergic antagonist. It is a member of guanidines and a spiroketal. It is a conjugate base of a guanadrel(1+).",82.9,0.0,"InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)","2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)guanidine",[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][Branch1][Ring2][O][Ring1][#Branch1][C][N][=C][Branch1][C][N][N]
70697791,CC1=C(C(=O)C[C@@H]1OC)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C,"The molecule is a sesquiterpene lactone that is isosecotanapartholide in which the hydroxy group at position 3 is replaced by a methoxy group. Isolated from Artemisia iwayomogi and Tanacetum cilicicum, it acts as an inhibitor of nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, an enone, a methyl ketone, a sesquiterpene lactone and an ether.",69.7,0.0,"InChI=1S/C16H20O5/c1-8(17)5-6-11-9(2)16(19)21-15(11)14-10(3)13(20-4)7-12(14)18/h11,13,15H,2,5-7H2,1,3-4H3/t11-,13-,15-/m0/s1","(4S,5S)-5-[(3S)-3-methoxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one",[C][C][=C][Branch1][O][C][=Branch1][C][=O][C][C@@H1][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch1][N][C][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C]
25164049,[B-]1(N2C(=CC=C2/C=C/C3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C=C5[N+]1=C(C=C5)C6=CC=CS6)(F)F,"The molecule is a pyrrolidinone and a BODIPY dye. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.",138.0,,"InChI=1S/C33H31BF2N4O6S/c35-34(36)38-24(11-12-25(38)21-26-13-16-28(39(26)34)29-5-4-20-47-29)10-7-23-8-14-27(15-9-23)45-22-30(41)37-19-3-1-2-6-33(44)46-40-31(42)17-18-32(40)43/h4-5,7-16,20-21H,1-3,6,17-19,22H2,(H,37,41)/b10-7+","(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanoate",[B-1][Branch2][=Branch1][#Branch1][N][C][=Branch2][Ring2][=C][=C][C][=C][Ring1][Branch1][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][N+1][Ring2][Ring2][Branch1][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][Branch1][C][F][F]
45266534,C/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylcrotonoyl-CoA.,400.0,-4.8,"InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-2-methylbut-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
16129635,CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6,"The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Phe, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a peptide antibiotic and a macrocycle.",415.0,2.8,"InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1","3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide",[C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch2][#Branch2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch2][#Branch1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring2][O][C][C][C][N][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
5351216,CN1C(=O)C2=C(NC1=O)N=NC=N2,"The molecule is a pyrimidotriazine that is 6-methyl-5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 6. It has a role as an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is a pyrimidotriazine and a carbonyl compound. It derives from a 1,6-didemethyltoxoflavin.",88.1,-1.4,"InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)","6-methyl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione",[C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][N][C][Ring1][#Branch1][=O][N][=N][C][=N][Ring1][=Branch2]
10262598,C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O,"The molecule is an iridoid monoterpenoid that is the methyl ester of 7-deoxyloganetic acid. It has a role as a plant metabolite. It is a cyclopentapyran, an iridoid monoterpenoid, a methyl ester and a lactol. It derives from a 7-deoxyloganetic acid.",55.8,1.6,"InChI=1S/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1","methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate",[C][C@H1][C][C][C@H1][C@@H1][Ring1][Branch1][C@@H1][Branch1][N][O][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][O]
3007855,[Cl-].[Cl-].[Zn+2],"The molecule is a compound of zinc and chloride ions in the ratio 1:2. It exists in four crystalline forms, in each of which the Zn(2+) ions are trigonal planar coordinated to four chloride ions. It has a role as a Lewis acid, a disinfectant, an astringent and an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is an inorganic chloride and a zinc molecular entity.",0.0,,InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2,zinc;dichloride,[Cl-1].[Cl-1].[Zn+2]
10342293,CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=C(C(=C3C2=O)CC=C(C)C)OC)OC)O)C,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, methoxy groups at positions 5 and 7 and two isoprenyl groups at positions 2 and 8 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an aromatic ether and a member of xanthones.",85.2,6.6,"InChI=1S/C25H28O6/c1-13(2)7-9-15-17(26)11-19-22(23(15)27)24(28)21-16(10-8-14(3)4)18(29-5)12-20(30-6)25(21)31-19/h7-8,11-12,26-27H,9-10H2,1-6H3","1,3-dihydroxy-5,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one",[C][C][=Branch2][Branch1][C][=C][C][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch2][Ring1][C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][C][=C][Branch1][C][C][C][O][C][O][C][O][C]
25240373,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,"The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, linoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from an oleic acid and a linoleic acid.",78.9,21.0,"InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,54H,4-15,17,20,22-24,31-53H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-/t54-/m0/s1","[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] (Z)-octadec-9-enoate",
136084724,CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)[O-])N)C,The molecule is an L-alpha-amino-acid anion that is the conjugate base formed when discadenine (a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position) is deprotonated. It is a conjugate base of a discadenine.,123.0,-1.1,"InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10H,4-6,15H2,1-2H3,(H,17,18)(H,21,22)/p-1/t10-/m0/s1",(2S)-2-amino-4-[6-(3-methylbut-2-enylimino)-7H-purin-3-yl]butanoate,[C][C][=Branch2][Ring1][S][=C][C][N][=C][C][=C][Branch1][=Branch1][N][=C][N][Ring1][Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch2][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C]
25245732,C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)[O-],"The molecule is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxy-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from an octadecanoate. It is a conjugate base of a 9,10-epoxy-18-hydroxyoctadecanoic acid.",72.9,5.2,"InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1",8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate,[C][Branch1][=Branch1][C][C][C][C][O][C][C][C][C][C][Branch1][Ring2][O][Ring1][Ring1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
50994838,C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)OC(=O)/C=C/C4(C=CC(=O)C=C4)O,"The molecule is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, an enoate ester, a cyclic ketone, a member of phenols and a monosaccharide derivative.",206.0,0.0,"InChI=1S/C30H28O13/c31-18-1-3-21(4-2-18)41-28-27(43-24(35)10-16-30(39)13-7-20(33)8-14-30)26(37)25(36)22(42-28)17-40-23(34)9-15-29(38)11-5-19(32)6-12-29/h1-16,22,25-28,31,36-39H,17H2/b15-9+,16-10+/t22-,25-,26+,27-,28-/m1/s1","[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-[(E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate",[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch2][Ring1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][O][O][O][C][=Branch1][C][=O][/C][=C][/C][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O]
5288347,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,The molecule is an amino disaccharide composed of D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.,198.0,-4.2,"InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1","N-[(2S,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@@H1][Ring1][=Branch1][O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
46878531,CCCN1C(=CC=C1C=O)CO,The molecule is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a propyl group.,42.2,0.4,"InChI=1S/C9H13NO2/c1-2-5-10-8(6-11)3-4-9(10)7-12/h3-4,6,12H,2,5,7H2,1H3",5-(hydroxymethyl)-1-propylpyrrole-2-carbaldehyde,[C][C][C][N][C][=Branch1][Branch2][=C][C][=C][Ring1][Branch1][C][=O][C][O]
24798695,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CCCC(=O)O)O)O,The molecule is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-hydroxyadipic acid. It derives from an adipoyl-CoA.,447.0,-6.0,"InChI=1S/C27H44N7O20P3S/c1-27(2,21(40)24(41)30-7-6-16(36)29-8-9-58-26(42)14(35)4-3-5-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-20(53-55(43,44)45)19(39)25(52-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-15,19-21,25,35,39-40H,3-11H2,1-2H3,(H,29,36)(H,30,41)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,19-,20-,21+,25-/m1/s1","6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-hydroxy-6-oxohexanoic acid",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][O][O]
119444,C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O,"The molecule is a steroid lactone, a 21-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.",145.0,1.0,"InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1","(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one",[C][C@H1][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][O][C][Ring1][Branch1][=O][C][C][C@H1][Branch2][Branch1][=Branch1][C@@][Branch1][C][C][Branch2][Ring2][=C][C@H1][C][C][C@@][Branch2][Ring2][=Branch1][C@@][Ring1][Branch1][Branch2][Ring1][#C][C][C][C@H1][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C@H1][C@@][Ring1][#Branch1][Branch1][=N][C][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][O][C][C][O][O][O]
129626772,CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC,"The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a hexanoic acid and a heptanoic acid. It is a tautomer of a 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine zwitterion.",134.0,0.0,"InChI=1S/C18H36NO8P/c1-3-5-7-9-10-17(20)24-14-16(27-18(21)11-8-6-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23)/t16-/m1/s1",[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] heptanoate,[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C]
46878378,COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)[O-])O,"The molecule is conjugate base of 2,3-dihydrobiochanin A arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a 2,3-dihydrobiochanin A.",78.8,3.0,"InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3/p-1","7-hydroxy-3-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-5-olate",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O-1][O]
516893,C(=O)(O)[O-].[K+],"The molecule is a potassium salt that is the monopotassium salt of carbonic acid. It has fungicidal properties and is used in organic farming for the control of powdery mildew and apple scab. It has a role as a food acidity regulator, a raising agent, a buffer and an antifungal agrochemical. It is a potassium salt and an organic salt. It contains a hydrogencarbonate.",60.4,,"InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1",potassium;hydrogen carbonate,[C][=Branch1][C][=O][Branch1][C][O][O-1].[K+1]
144935309,CC(=O)C=NC1=C(NC(=O)NC1=O)NC[C@@H]([C@@H](CCO)O)O,"The molecule is a nucleobase analogue that is uracil substituted with a (1,4-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.",160.0,-2.1,"InChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/t7-,8+/m1/s1","5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione",[C][C][=Branch1][C][=O][C][=N][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][N][C][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][C][C][O][O][O]
71298228,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)CO)O)O)O)O)O,"The molecule is an amino pentasaccharide that is 2-acetamido-2-deoxyglucopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by 2-O-(alpha-L-fucopyranosyl)-beta-D-galactopyranosyl and 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups, respectively. It is an amino pentasaccharide and a member of acetamides.",425.0,-9.6,"InChI=1S/C34H58N2O25/c1-8-17(42)22(47)25(50)32(54-8)61-29-24(49)19(44)12(5-38)57-34(29)60-28-16(36-10(3)41)30(52)55-14(20(28)45)7-53-31-15(35-9(2)40)21(46)27(13(6-39)58-31)59-33-26(51)23(48)18(43)11(4-37)56-33/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30?,31+,32-,33-,34-/m0/s1","N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][=Branch2][C][C@H1][Branch2][Branch2][=N][C@@H1][Branch2][Branch2][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][#Branch1][O][C@H1][Branch2][#Branch1][=Branch1][C@H1][Branch2][=Branch1][S][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][=Branch1][Branch1][C@H1][Branch1][#C][O][C][Branch1][#Branch2][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][O][O][O][O]
447877,CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydecanoic acid. It is a (R)-3-hydroxyacyl-CoA and a 3-hydroxydecanoyl-CoA. It derives from a decanoic acid. It is a conjugate acid of a (R)-3-hydroxydecanoyl-CoA(4-).,409.0,-2.9,"InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxydecanethioate",[C][C][C][C][C][C][C][C@H1][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
165627,C(C[C@H](C(=O)O)N)CC(=O)O,The molecule is an optically active form of 2-aminoadipic acid having D-configuration. It has a role as a metabolite. It is an enantiomer of a L-2-aminoadipic acid.,101.0,-3.1,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1",(2R)-2-aminohexanedioic acid,[C][Branch1][O][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][=Branch1][C][=O][O]
65552,C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O,"The molecule is a monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'. It has a role as a thyroid hormone, a human metabolite and an apoptosis inducer. It is an iodophenol, a 2-halophenol, a monocarboxylic acid and an aromatic ether.",66.8,5.2,"InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)","2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid",[C][=C][Branch2][Ring1][S][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][I][O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][I][O][I][I][C][C][=Branch1][C][=O][O]
56659551,COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H](CO)[C@@H](C6=C(C(=CC=C6)O)OC)O)OC,"The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a neolignan and a member of phenols.",214.0,2.6,"InChI=1S/C42H50O16/c1-49-29-12-21(10-11-27(29)45)36(47)34(17-43)57-41-30(50-2)13-22(14-31(41)51-3)38-25-19-56-39(26(25)20-55-38)23-15-32(52-4)42(33(16-23)53-5)58-35(18-44)37(48)24-8-7-9-28(46)40(24)54-6/h7-16,25-26,34-39,43-48H,17-20H2,1-6H3/t25-,26-,34+,35+,36-,37-,38+,39+/m1/s1","(1R,2S)-2-[4-[(3R,3aS,6R,6aS)-6-[4-[(1R,2S)-1,3-dihydroxy-1-(3-hydroxy-2-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol",[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=Branch2][Ring1][=N][=C][Ring1][=Branch1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][O][C][C@H1][C@@H1][C][O][C@H1][Branch1][Branch2][C@@H1][Ring1][Branch1][C][O][Ring1][Branch2][C][=C][C][=Branch2][Ring2][Branch1][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][S][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][O][C][O][O][C]
447154,C1=CC=C(C=C1)CCNC(=O)COP(=O)([C@@H](CC2=CC=CC=C2)NC(=O)CCCC(=O)O)O,"The molecule is an optically active monocarboxylic acid also having amide and phosphonate functional groups. It has a role as an epitope. It is a monocarboxylic acid, an organic phosphonate and a dicarboxylic acid monoamide. It derives from a glutaric acid.",142.0,1.5,"InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1",5-[[(1S)-1-[hydroxy-[2-oxo-2-(2-phenylethylamino)ethoxy]phosphoryl]-2-phenylethyl]amino]-5-oxopentanoic acid,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch2][Ring1][#Branch2][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][O]
21597398,C1=CC(=CC=C1C[C@@H](C(=O)NCCCCN)NC(=O)[C@@H]2[C@H](O2)C(=O)O)O,"The molecule is a carboxamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-tyrosinamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a member of phenols and a dicarboxylic acid monoamide.",154.0,-2.7,"InChI=1S/C17H23N3O6/c18-7-1-2-8-19-15(22)12(9-10-3-5-11(21)6-4-10)20-16(23)13-14(26-13)17(24)25/h3-6,12-14,21H,1-2,7-9,18H2,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1","(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid",[C][=C][C][=Branch2][Ring2][Branch1][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][C][N][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Ring2][O][Ring1][Ring1][C][=Branch1][C][=O][O][O]
21843,C=CN1CC1,The molecule is a vinylaziridine that consists of aziridine having a single vinyl group located at position 1. It is a vinylaziridine and a member of 1-vinylaziridines.,3.0,0.8,"InChI=1S/C4H7N/c1-2-5-3-4-5/h2H,1,3-4H2",1-ethenylaziridine,[C][=C][N][C][C][Ring1][Ring1]
444234,C1=C[NH+]=CN1,The molecule is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of a 1H-imidazole.,29.9,0.2,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1",1H-imidazol-3-ium,[C][=C][NH1+1][=C][N][Ring1][Branch1]
92136117,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)S(=O)(=O)O,The molecule is a carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate sulfonate and a carbohydrate acid derivative. It derives from a D-gluconic acid. It is a conjugate acid of a 6-deoxy-6-sulfo-D-gluconate(2-).,181.0,-3.8,"InChI=1S/C6H12O9S/c7-2(1-16(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1","(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-sulfohexanoic acid",[C][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
23421197,C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)([O-])[O-],The molecule is a D-glucopyranose 6-phosphate(2-) resulting from deprotonation of the phosphate OH groups of D-galactopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-galactopyranose 6-phosphate.,163.0,-4.4,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1","[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate",[C][Branch2][Ring1][Branch1][C@@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
9795157,C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OS(=O)(=O)O,The molecule is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 6. It derives from a D-galactopyranose.,162.0,-3.5,"InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6?/m1/s1","[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate",[C][Branch2][Ring1][Branch1][C@@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
9500,C1=CC(=NC=C1C(=O)N)N,"The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP(+)-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells. It has a role as a teratogenic agent, an antimetabolite and an EC 1.1.1.44 (NADP(+)-dependent decarboxylating phosphogluconate dehydrogenase) inhibitor. It is an aminopyridine, a primary amino compound and a monocarboxylic acid amide. It derives from a 6-aminonicotinic acid.",82.0,0.7,"InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)",6-aminopyridine-3-carboxamide,[C][=C][C][=Branch1][O][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N]
51399572,C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)[C@H](C)O,The molecule is a monocarboxylic acid anion that is the conjugate base of mupirocin obtained by the deprotonation of the carboxy group; major microspecies at pH 7.3. It is a conjugate base of a mupirocin.,149.0,3.7,"InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1","9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate",[C][C@H1][Branch2][Ring2][S][C@H1][C@@H1][Branch1][Ring2][O][Ring1][Ring1][C][C@H1][C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][/C][=Branch2][Ring1][Ring2][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][/C][C@H1][Branch1][C][C][O]
4685776,COC1=CC=C(C=C1)SCCC2=CC=[NH+]C=C2,The molecule is a pyridinium ion obtained by protonation of the pyridine nitrogen of GS4012 free base. It is a conjugate acid of a GS4012 free base.,48.7,3.5,"InChI=1S/C14H15NOS/c1-16-13-2-4-14(5-3-13)17-11-8-12-6-9-15-10-7-12/h2-7,9-10H,8,11H2,1H3/p+1",4-[2-(4-methoxyphenyl)sulfanylethyl]pyridin-1-ium,[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][C][C][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1]
53262356,CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a hexanoyl-CoA.,400.0,-4.1,"InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
7789,CCCCCCC(CCCCCCCCCCC(=O)O)O,The molecule is a hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It is a hydroxyoctadecanoic acid and a secondary alcohol. It is a conjugate acid of a 12-hydroxyoctadecanoate.,57.5,6.5,"InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",12-hydroxyoctadecanoic acid,[C][C][C][C][C][C][C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O]
11494158,C1=COC(=C1)CCCCCCCCCCCC#CC#CCCCC(=O)O,"The molecule is an acetylenic fatty acid that is nonadeca-5,7-diynoic acid substituted by a furan-2-yl group at position 19. Isolated from Polyalthia evecta, it exhibits anti-HSV-1 and antiplasmodial activity. It has a role as a metabolite, an antiplasmodial drug and an anti-HSV-1 agent. It is a member of furans and an acetylenic fatty acid.",50.4,7.2,"InChI=1S/C23H32O3/c24-23(25)20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-19-17-21-26-22/h17,19,21H,1-5,7,9,11,13-16,18,20H2,(H,24,25)","19-(furan-2-yl)nonadeca-5,7-diynoic acid",[C][=C][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][#C][C][#C][C][C][C][C][=Branch1][C][=O][O]
6436079,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\\C=O)/C)/C,"The molecule is a retinal in which the double bond alpha- to the aldehyde group has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It has a role as a human metabolite.",17.1,6.2,"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-","(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal",
444167,C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O,The molecule is an N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid. It is a conjugate acid of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate.,132.0,1.7,"InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)",6-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]hexanoic acid,[C][=C][C][=Branch2][Ring1][=C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][N+1][=Branch1][C][=O][O-1][O]
91848035,C([C@@H]1[C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O,The molecule is a trisaccharide consisting of two alpha-D-xylofuranose residues and a D-glucopyranose residue joined in sequence by two (1->3) glycosidic bonds.,228.0,-5.1,"InChI=1S/C16H28O14/c17-1-4-7(20)9(22)15(27-4)29-12-6(3-19)28-16(11(12)24)30-13-8(21)5(2-18)26-14(25)10(13)23/h4-25H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11-,12+,13+,14?,15-,16-/m1/s1","(3R,4S,5R,6R)-4-[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol",[C][Branch2][Branch1][=Branch1][C@@H1][C@@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][O][C@H1][Branch1][Ring2][O][Ring1][Branch1][O][C@H1][C@H1][Branch2][Ring1][=N][O][C@@H1][Branch1][Branch1][C@@H1][Ring1][Branch1][O][O][C@H1][C@@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][C][O][O][O][O]
46906055,C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-],"The molecule is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 1,7-bisphosphate.",235.0,-5.7,"InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1","[(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-phosphonatooxyoxan-2-yl]ethyl] phosphate",[C][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
40488837,CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-],"The molecule is a 14,15-EET(1-) that is the conjugate base of (14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R,15S)-EET. It is an enantiomer of a (14S,15R)-EET(1-).",52.7,5.9,"InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-/t18-,19+/m0/s1","(5Z,8Z,11Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate",
56655722,C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H]6C(OC(=O)N6)(C)C)O)O,"The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a tetracyclic triterpenoid, a member of 1,3-oxazoles and a tertiary alpha-hydroxy ketone.",229.0,0.8,"InChI=1S/C37H53NO13/c1-32(2)16-9-10-21-34(5)13-18(40)28(37(8,48)23(41)12-22-33(3,4)51-31(47)38-22)35(34,6)14-24(42)36(21,7)17(16)11-19(29(32)46)49-30-27(45)26(44)25(43)20(15-39)50-30/h9,11,17-18,20-22,25-28,30,39-40,43-45,48H,10,12-15H2,1-8H3,(H,38,47)/t17-,18-,20-,21+,22-,25-,26+,27-,28+,30-,34+,35-,36+,37+/m1/s1","(8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-4-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazolidin-4-yl]-2-hydroxy-3-oxobutan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione",[C][C@@][C][C@H1][Branch2][#Branch1][P][C@@H1][Branch2][Branch1][S][C@][Ring1][Branch1][Branch2][Branch1][=Branch2][C][C][=Branch1][C][=O][C@@][Branch2][Ring2][#C][C@H1][Ring1][#Branch2][C][C][=C][C@H1][Ring1][=Branch1][C][=C][Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][C][C@][Branch1][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][C][Branch1][=Branch2][O][C][=Branch1][C][=O][N][Ring1][=Branch1][Branch1][C][C][C][O][O]
101688128,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,"The molecule is a secoiridoid glycoside that is (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one in which the hydroxy group has been converted to the corresponding 2,3,6-tri-O-acetyl-beta-D-glucoside, the 4-hydroxy group of which has been esterified by formal condensation with the carboxy group of 2,3-dihydroxybenzoic acid 3-beta-D-glucoside. It is a component of Gentiana scabra root extract, which is used as an internal remedy in traditional Korean medicine for the treatment of diabetes mellitus. It is a beta-D-glucoside, an acetate ester, a member of phenols, a delta-lactone, a pyranopyranone and a secoiridoid glycoside.",279.0,0.5,"InChI=1S/C35H42O20/c1-5-17-18-9-10-46-31(44)20(18)12-48-33(17)55-35-30(50-16(4)39)29(49-15(3)38)28(23(53-35)13-47-14(2)37)54-32(45)19-7-6-8-21(24(19)40)51-34-27(43)26(42)25(41)22(11-36)52-34/h5-8,12,17-18,22-23,25-30,33-36,40-43H,1,9-11,13H2,2-4H3/t17-,18+,22-,23-,25-,26+,27-,28-,29+,30-,33+,34-,35+/m1/s1","[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate",[C][C][=Branch1][C][=O][O][C][C@@H1][C@H1][Branch2][Ring2][P][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring1][=N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][S][C@@H1][C][C][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][O][Ring1][O][C][=C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
70698172,COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C=C3)O)OC)CO)O,"The molecule is a lignan which consists of tetrahydrofuran skeleton substituted by a hydroxymethyl group at position 4, a 4-hydroxy-3-methoxyphenyl group at position 5 and a 4-hydroxy-3-methoxybenzoyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol, an aromatic ketone, a member of oxolanes and a member of guaiacols.",105.0,1.5,"InChI=1S/C20H22O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,20-23H,9-10H2,1-2H3/t13-,14-,20+/m0/s1","(4-hydroxy-3-methoxyphenyl)-[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone",[C][O][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][C@H1][Branch2][Ring1][O][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][C][O][O]
45266554,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C(=O)[O-])O)O,"The molecule is a acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA.",461.0,-6.4,"InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13+,17+,18+,19-,23+/m0/s1","(2S)-4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-hydroxy-4-oxobutanoate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O]
110635,CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36,"The molecule is a pyrazinopyridoindole that is 2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione substituted at position 2 by a methyl group and at position 6 by a 1,3-benzodioxol-5-yl group (the 6R,12aR-diastereomer). A phosphodiesterase V inhibitor inhibitor, currently marketed in pill form for treating erectile dysfunction under the name Cialis; and under the name Adcirca for the treatment of pulmonary arterial hypertension. It has a role as an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and a vasodilator agent. It is a pyrazinopyridoindole and a member of benzodioxoles.",74.9,2.3,"InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1","(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione",[C][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][=C][Branch2][Ring1][Ring1][C@H1][Ring1][Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1]
70856898,CCCCCCCCCCCN1CC(OC(C1)C)C,"The molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by an undecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.",12.5,5.8,"InChI=1S/C17H35NO/c1-4-5-6-7-8-9-10-11-12-13-18-14-16(2)19-17(3)15-18/h16-17H,4-15H2,1-3H3","2,6-dimethyl-4-undecylmorpholine",[C][C][C][C][C][C][C][C][C][C][C][N][C][C][Branch1][=Branch2][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][C]
33605,C1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)(C3=CN=CN=C3)O,"The molecule is a member of the class of pyrimidines that is methanol in which the hydrogens of the methyl group have been replaced by pyrimidin-5-yl, phenyl, and 2,4-dichlorophenyl groups, respectively. It is a member of pyrimidines, a tertiary alcohol, an aromatic alcohol and a dichlorobenzene.",46.0,2.6,"InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H","(2,4-dichlorophenyl)-phenyl-pyrimidin-5-ylmethanol",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][O]
135926581,C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O)C,"The molecule is a doubly-charged organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of the cationic species 5,10-(methanylylidene)tetrahydromethanopterin; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,10-(methanylylidene)tetrahydromethanopterin.",344.0,-3.3,"InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1","(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypentanedioate",[C][C@H1][C@@H1][C@H1][Branch2][#Branch1][S][N][Branch2][Ring1][=Branch1][C][=N+1][Ring1][Branch1][C][=C][Branch1][Ring2][N][Ring1][=Branch2][N][=C][Branch1][=Branch1][N][C][Ring1][#Branch1][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch2][Branch1][#Branch1][C@@H1][Branch2][Branch1][C][C@@H1][Branch2][Ring2][=N][C][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][O][O][O][O][O][C]
119058222,CC/C=C\\C/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-],"The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 13S,14S-epoxy-DHA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.",52.7,5.8,"InChI=1S/C22H30O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9-15,18,20-21H,2,5,8,16-17,19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1","(4Z,7Z,9E,11E)-12-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-4,7,9,11-tetraenoate",
76962957,CC(C)[C@@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C.[NH4+],The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazaquin with 1 mol eq. of ammonia. It contains a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin-ammonium.,95.5,,"InChI=1S/C17H17N3O3.H3N/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13;/h4-9H,1-3H3,(H,21,22)(H,19,20,23);1H3/t17-;/m1./s1",azanium;2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]quinoline-3-carboxylate,[C][C][Branch1][C][C][C@@][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1][C].[NH4+1]
9929643,C[C@H]1C/C=C\\C(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O,"The molecule is a macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent, a fungal metabolite and an antifungal agent. It is a macrolide, an enone, an aromatic ether, an epoxide, a diol, a polyketide, a member of phenols and a secondary alpha-hydroxy ketone.",126.0,1.4,"InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1","(2R,4R,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione",
9953940,C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F,"The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a member of (trifluoromethyl)benzenes, an organic sulfide and a nitrile.",92.9,5.5,"InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2","5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile",[C][=C][Branch2][Ring2][Branch2][C][=C][Branch2][Ring2][C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][N][C][=Branch2][Ring1][Branch1][=C][Branch1][=Branch2][C][=Branch1][Ring2][=N][Ring1][Branch1][C][#N][S][C][Branch1][C][F][Branch1][C][F][F][N][Cl][C][Branch1][C][F][Branch1][C][F][F]
19770548,CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O,The molecule is a glycol that is triacontane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a triacontane.,40.5,13.7,"InChI=1S/C30H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(32)29-31/h30-32H,2-29H2,1H3","triacontane-1,2-diol",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][O][O]
135912260,C1=C(NC(=O)C(=C1[O-])/C=C/C(=O)C(=O)O)C(=O)[O-],"The molecule is dicarboxylate anion of 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid.",147.0,0.4,"InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2/b2-1+",5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-oxido-6-oxo-1H-pyridine-2-carboxylate,[C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][Ring1][#Branch1][O-1][/C][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
12590335,CCCCCCCCCCC[C@H]([C@H](CO)N)O,The molecule is a sphingoid obtained by formal hydrogenation of the C=C bond of tetradecasphingosine It is a sphingoid and an aminodiol. It is a conjugate base of a tetradecasphinganine(1+).,66.5,3.6,"InChI=1S/C14H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13-14,16-17H,2-12,15H2,1H3/t13-,14+/m0/s1","(2S,3R)-2-aminotetradecane-1,3-diol",[C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][N][O]
36687778,CC[NH+](CCCC1=CC=CC=C1)CCCC2=CC=CC=C2,The molecule is an ammonium ion resulting from the protonation of the nitrogen of alvarine. It is a conjugate acid of an alverine.,4.4,5.3,"InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3/p+1",ethyl-bis(3-phenylpropyl)azanium,[C][C][NH1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
56951734,CCCCCCCCCCCCCCC[C@H]([C@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O,The molecule is a glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a hexadecanoyl group attached to the nitrogen. It has a role as a hapten.,149.0,11.8,"InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37-,38-,39+,40?/m0/s1","N-[(2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadecanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Ring2][S][C@H1][Branch2][Ring1][Branch2][C][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
9908268,CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N,"The molecule is a primary amino compound that is fingolimod in which one on the hydroxy groups has been converted into its dihydrogen phosphate derivative. It is the active metabolite of fingolimod. It has a role as an antineoplastic agent, an immunosuppressive agent and a sphingosine-1-phosphate receptor agonist. It is a monoalkyl phosphate, a primary amino compound and a primary alcohol. It derives from a fingolimod.",113.0,0.8,"InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)",[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate,[C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Branch1][Ring1][C][O][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][N]
6992367,CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N,The molecule is a dipeptide that is the N-(L-alpha-aspartyl) derivative of L-leucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and a leucine.,130.0,-3.7,"InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1",(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid,[C][C][Branch1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N]
91851111,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O,"The molecule is a branched amino oligosaccharide that is a heptadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear heptasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.",1450.0,-33.1,"InChI=1S/C118H196N8O86/c1-26(143)119-51-68(160)87(42(17-135)181-102(51)179)198-103-52(120-27(2)144)69(161)94(45(20-138)190-103)205-116-86(178)99(210-118-101(79(171)62(154)37(12-130)189-118)212-109-58(126-33(8)150)75(167)93(49(24-142)196-109)204-115-85(177)98(66(158)41(16-134)187-115)209-107-56(124-31(6)148)73(165)91(47(22-140)194-107)202-113-83(175)96(64(156)39(14-132)185-113)207-105-54(122-29(4)146)71(163)89(44(19-137)192-105)200-111-81(173)77(169)60(152)35(10-128)183-111)67(159)50(197-116)25-180-117-100(78(170)61(153)36(11-129)188-117)211-108-57(125-32(7)149)74(166)92(48(23-141)195-108)203-114-84(176)97(65(157)40(15-133)186-114)208-106-55(123-30(5)147)72(164)90(46(21-139)193-106)201-112-82(174)95(63(155)38(13-131)184-112)206-104-53(121-28(3)145)70(162)88(43(18-136)191-104)199-110-80(172)76(168)59(151)34(9-127)182-110/h34-118,127-142,151-179H,9-25H2,1-8H3,(H,119,143)(H,120,144)(H,121,145)(H,122,146)(H,123,147)(H,124,148)(H,125,149)(H,126,150)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61-,62-,63+,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86+,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,101+,102-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118-/m1/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch3][Ring1][O][#Branch2][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch3][Ring1][=Branch2][S][C@H1][Branch3][Ring1][=Branch2][#Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch3][Ring1][Branch2][#Branch1][C@H1][Branch2][=N][Branch2][C@@H1][Branch2][=N][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][#Branch2][O][C@H1][Branch2][#Branch2][=Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch2][Ring2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][#Branch1][=Branch2][C@H1][Branch2][#Branch1][Ring2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch1][C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][#Branch2][O][C@H1][Branch2][#Branch2][=Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch2][Ring2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][#Branch1][=Branch2][C@H1][Branch2][#Branch1][Ring2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][=Branch1][C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O][O][N][C][=Branch1][C][=O][C][O]
6436223,C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C,"The molecule is the most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus. It has a role as a toxin, a fungicide, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, a bacterial metabolite, a potassium ionophore, an autophagy inhibitor and an apoptosis inducer. It is a member of oxanes, a macrolide antibiotic and a cyclic hemiketal.",135.0,6.0,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1","(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one",[C][C@H1][C][/C][=Branch2][=Branch1][N][=C][/C][=C][/C@@H1][Branch2][=Branch1][Ring1][C@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][/C][=Branch1][#C][=C][/C][=Branch1][#Branch2][=C][/C@H1][Branch1][Branch1][C@H1][Ring1][P][O][C][/C][/O][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][=C][C@H1][Branch1][C][C][C@][Branch2][Ring1][Branch1][C][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][Branch1][C][C][C][C][O][O][O][O][C][/C]
439715,C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O,"The molecule is a 2',3'-cyclic pyrimidine nucleotide in which uridine is the parent nucleoside. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic UMP(1-).",135.0,-3.0,"InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1","1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@H1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][Ring2][O][Ring1][#Branch2][O]
90657180,CSCCC/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+],The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of any (E)-1-(glutathione-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.,249.0,-1.9,"InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/b19-12+/t9-,10-/m0/s1",(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-[(E)-N-hydroxy-C-(3-methylsulfanylpropyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate,
4419940,C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-],The molecule is a member of the class of benzoates resulting from the deprotonation of the carboxy group of 4-nitrobenzoic acid. It derives from a benzoate. It is a conjugate base of a 4-nitrobenzoic acid.,86.0,2.5,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1",4-nitrobenzoate,[C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1]
58321253,C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N)S(=O)(=O)[O-])S(=O)(=O)[O-],"The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-aminoazobenzene-3,4'-disulfonic acid. It is a conjugate base of a 4-aminoazobenzene-3,4'-disulfonic acid.",182.0,0.1,"InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)/p-2",2-amino-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate,[C][=C][C][=Branch2][Ring1][=N][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
90657283,C[C@@H]1C(=O)CC[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O,"The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose.",213.0,-3.2,"InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-2/t9-,11+,12-,13-,14-/m1/s1","[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,6R)-6-methyl-5-oxooxan-2-yl] phosphate",[C][C@@H1][C][=Branch1][C][=O][C][C][C@H1][Branch1][Ring2][O][Ring1][#Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O]
72551476,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA.",400.0,9.5,"InChI=1S/C59H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4,7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2E,23Z,26Z,29Z,32Z,35Z)-octatriaconta-2,23,26,29,32,35-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
43594,C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O,"The molecule is a cephalosporin bearing {[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and (R)-2-hydroxy-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefonicid(2-).",264.0,-1.9,"InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1","(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",[C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring1][S][N][C@H1][Branch1][Ring2][S][Ring1][=Branch1][C@@H1][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
521293,C#[N+][O-],"The molecule is a nitrile oxide resulting from the oxidation of hydrogen cyanide. It is a hydracid, a nitrile oxide and a one-carbon compound. It is a conjugate acid of a fulminate.",30.7,-0.5,InChI=1S/CHNO/c1-2-3/h1H,formonitrile oxide,[C][#N+1][O-1]
132472305,CCCCCCCCCCCC/C=C/CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OCC(CO)O,The molecule is a phosphatidylglycerol (18:2/16:1) in which the 1- and 2-acyl groups are specified as linoleoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol (18:2/16:1) and a L-alpha-phosphatidylglycerol.,149.0,11.1,"InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,37-38,41-42H,3-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/b13-11-,18-17-,30-28+/t37?,38-/m1/s1","[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-3-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate",
78373,CN(C)C(OC)OC,"The molecule is an acetal obtained by formal condensation of N,N-dimethylformamide with methanol. N,N-dimethylformamide dimethyl acetal is a derivatisation agent used in gas-chromatography applications It has a role as a chromatographic reagent. It is an acetal and a tertiary amino compound. It derives from a N,N-dimethylformamide.",21.7,0.2,"InChI=1S/C5H13NO2/c1-6(2)5(7-3)8-4/h5H,1-4H3","1,1-dimethoxy-N,N-dimethylmethanamine",[C][N][Branch1][C][C][C][Branch1][Ring1][O][C][O][C]
3002216,C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C,"The molecule is a sesquiterpene alkaloid that is isolated from Euonymus Sieboldiana. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.",247.0,-0.1,"InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)23-27(43)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15-,16-,23+,25+,26-,27+,28-,29+,30-,33-,34-,35+,36-/m0/s1","[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate",[C][C@H1][C@@H1][Branch2][Branch2][Branch1][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch2][#Branch1][Branch1][C@@H1][Branch2][=Branch1][O][C@][Branch2][Branch1][S][C@@H1][Branch2][Branch1][=Branch1][C@@H1][Branch2][Ring2][N][C@@H1][C@H1][Branch2][Ring2][=Branch1][C@@][Ring1][=Branch1][Branch1][Branch2][C@@][Ring1][#Branch2][Branch1][C][C][O][O][C@][Ring1][Branch2][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][Ring2][Ring1][=Branch2][N][=C][C][=C][Ring1][=Branch1][C][O][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C]
10366522,CC1=C2C=C[C@@]3(C(=CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C2=CC(=C1O)O)C,"The molecule is a pentacyclic triterpenoid with formula C29H38O4, originally isolated from the root bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols.",77.8,7.1,"InChI=1S/C29H38O4/c1-17-18-7-9-27(4)20(19(18)15-21(30)23(17)31)8-10-28(5)22-16-26(3,24(32)33)12-11-25(22,2)13-14-29(27,28)6/h7-9,15,22,30-31H,10-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27-,28+,29-/m1/s1","(2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid",[C][C][=C][C][=C][C@@][Branch2][Branch1][O][C][=Branch2][Ring2][=Branch2][=C][C][C@@][Branch2][Ring2][C][C@@][Ring1][=Branch1][Branch2][Ring1][O][C][C][C@@][Branch2][Ring1][Ring2][C@H1][Ring1][=Branch1][C][C@][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][Ring2][Ring1][=Branch2][=C][C][=Branch1][=Branch1][=C][Ring2][Ring1][=N][O][O][C]
6993401,C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N,The molecule is a dipeptide formed from L-tryptophan and L-alanine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-alanine.,108.0,-2.0,"InChI=1S/C14H17N3O3/c1-8(14(19)20)17-13(18)11(15)6-9-7-16-12-5-3-2-4-10(9)12/h2-5,7-8,11,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,11-/m0/s1",(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid,[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N]
1978,CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C,"The molecule is an ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and a sympathomimetic agent. It is a member of ethanolamines, a propanolamine, a secondary amino compound, an ether, a monocarboxylic acid amide and an aromatic amide. It is a conjugate base of an acebutolol(1+).",87.7,1.7,"InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)",N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide,[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring1][Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][C][N][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C]
71296164,C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2C(=O)[C@H]([C@@H]([C@H](O2)CN)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N,The molecule is a kanamycin obtained by dehydrogenation at position 2' of kanamycin A. It derives from a kanamycin A. It is a conjugate base of a 2'-oxokanamycin(4+).,279.0,-6.5,"InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1","(2R,4S,5S,6R)-6-(aminomethyl)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4,5-dihydroxyoxan-3-one",[C][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][N][O][C@@H1][C][=Branch1][C][=O][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][#Branch1][C][N][O][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][N][O][N]
54686764,CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.Cl,"The molecule is the hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug. It contains a demeclocycline.",182.0,,"InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1","(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride",[C][N][Branch1][C][C][C@H1][C@@H1][C][C@@H1][C@@H1][Branch2][Branch1][Branch1][C][=C][Branch2][Ring2][#C][C][=C][C][=Branch2][Ring2][Branch2][=C][Ring1][=Branch1][C][=Branch2][Ring1][S][=C][Ring1][#Branch2][C][=Branch1][C][=O][C@@][Ring1][#C][Branch2][Ring1][C][C][=Branch1][=C][=C][Branch1][=Branch1][C][Ring2][Ring1][Ring1][=O][C][=Branch1][C][=O][N][O][O][O][O][Cl][O].[Cl]
130904,CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C,"The molecule is a 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency contraceptive. It has a role as a contraceptive drug, a progestin and a progesterone receptor modulator. It is a 3-oxo-Delta(4) steroid, a steroid ester, an acetate ester, a 20-oxo steroid and a tertiary amino compound. It derives from an estradiol.",63.7,3.5,"InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1","[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate",[C][C][=Branch1][C][=O][C@][Branch2][Branch1][C][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring2][Branch2][C][C@@H1][Branch2][Ring1][Ring2][C][=C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][Ring1][#C][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C]
70680268,C1=CC(=C(C=C1CC=O)[N+](=O)[O-])[O-],The molecule is a phenolate anion that is the conjugate base of 4-hydroxy-3-nitrophenylacetaldehyde; major species at pH 7.3 It is a conjugate base of a 4-hydroxy-3-nitrophenylacetaldehyde.,86.0,1.4,"InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2/p-1",2-nitro-4-(2-oxoethyl)phenolate,[C][=C][C][=Branch1][S][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][C][C][=O][N+1][=Branch1][C][=O][O-1][O-1]
86289376,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+],The molecule is a 2-acyl-sn-glycero-3-phosphoserine(1-) in which the 2-acyl group is specified as arachidonoyl. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine.,173.0,1.7,"InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)36-23(20-28)21-34-37(32,33)35-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1","(2S)-2-azaniumyl-3-[[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate",
11619632,CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a prenyl group at position 2 and a geranyl group at position 5. Isolated from Cratoxylum cochinchinense, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a polyphenol and a member of xanthones.",107.0,7.8,"InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-25(31)22(30)13-20-27(33)24-23(34-28(19)20)14-21(29)18(26(24)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+","5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one",[C][C][=Branch2][Branch1][#Branch1][=C][C][C][/C][=Branch2][Ring2][#C][=C][/C][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][N][C][=C][Branch1][#C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][C][=C][Branch1][C][C][C][O][/C][C]
25202509,C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O,The molecule is conjugate base of CDP-choline(1+) arising from deprotonation of the diphosphate function. It is a conjugate base of a CDP-choline(1+).,216.0,-4.1,"InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1","[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate",[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][O][O]
441107,CC1=C2C=CC=C(C2=C(C3=C1C=C4C=C(C(=C(C4=C3O)O)C(=O)N)O)O)O,The molecule is a member of the class of pretetramides in which the only additional substituent is a methyl group at position 6. It has a role as a bacterial metabolite. It derives from a Pretetramid. It is a conjugate acid of a 6-methylpretetramide(1-).,144.0,4.8,"InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)","1,3,10,11,12-pentahydroxy-6-methyltetracene-2-carboxamide",[C][C][=C][C][=C][C][=C][Branch2][Ring2][Branch2][C][Ring1][=Branch1][=C][Branch2][Ring1][S][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][N][=C][Branch1][Branch2][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][O][C][=Branch1][C][=O][N][O][O][O]
49852315,C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)[O-],"The molecule is an organic anion that is the conjugate base of aureusidin, arising from selective deprotonation of the hydroxy group at position 6 of the benzofuran moiety; major species at pH 7.3. It is a conjugate base of an aureusidin.",110.0,3.4,"InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1/b13-4-","4-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-hydroxyphenolate",
5505,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,"The molecule is an N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position. It has a role as a hypoglycemic agent, a potassium channel blocker, a human metabolite and an insulin secretagogue.",83.6,2.3,"InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)",1-butyl-3-(4-methylphenyl)sulfonylurea,[C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C]
135398604,C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,The molecule is a folic acid derivative acted upon by dihydrofolate reductase to produce tetrahydrofolic acid. It interacts with bacteria during cell division and is targeted by various drugs to prevent nucleic acid synthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dihydrofolate(2-).,208.0,-0.9,"InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1","(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid",[C][C][=Branch2][Ring1][Ring1][=N][C][=C][Branch1][Ring2][N][Ring1][=Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][#Branch1][=O][N][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
216283,CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"The molecule is a member of the class of psoralens that is (-)-marmesin in which the hydroxy hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, a P450 inhibitor and an antioxidant. It is a beta-D-glucoside, a member of psoralens and a monosaccharide derivative. It derives from a nodakenetin.",135.0,0.3,"InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14+,16-,17+,18-,19+/m1/s1","(2S)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one",[C][C][Branch1][C][C][Branch2][Ring1][O][C@@H1][C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][Branch2][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
28928,CC(C)(C)[Si](C)(C)Cl,"The molecule is a silyl chloride consisting of a central silicon atom covalently bound to one chloro, one tert-butyl and two methyl groups. tert-Butyldimethylsilyl chloride is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent.",0.0,,"InChI=1S/C6H15ClSi/c1-6(2,3)8(4,5)7/h1-5H3",tert-butyl-chloro-dimethylsilane,[C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][Cl]
67495,C1C2=CC=CC=C2SC3=CC=CC=C31,The molecule is a thioxanthene that consists of a xanthene skeleton in which the oxygen atom is replaced by a sulfur atom.,25.3,3.9,"InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2",9H-thioxanthene,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
91826591,C(=O)([O-])OP(=O)(O)[O-],The molecule is a organophosphate oxoanion obtained by deprotonation of the carboxy and one of the phosphate OH groups of carboxyphosphoric acid It is a conjugate base of a carboxyphosphoric acid.,110.0,-0.9,"InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)/p-2",[hydroxy(oxido)phosphoryl] carbonate,[C][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O-1]
60962,C1=CC=C(C=C1)NN.Cl,The molecule is a hydrochloride resulting from the reaction of equimolar amounts of phenylhydrazine and hydrogen chloride. It contains a phenylhydrazine.,38.0,,"InChI=1S/C6H8N2.ClH/c7-8-6-4-2-1-3-5-6;/h1-5,8H,7H2;1H",phenylhydrazine;hydrochloride,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N].[Cl]
9863607,C/C/1=C\\CC(/C=C/C[C@@]2([C@@H](CC1)[C@H]3[C@@H]4[C@H](CO3)C(=O)C(=C4O2)O)C)(C)C,"The molecule is a sesquiterpenoid based on a humulene skeleton. It is isolated from Sarocladium strictum and has been shown to exhibit inhibitory activity against GABA receptor. It has a role as a metabolite and a GABA antagonist. It is a sesquiterpenoid, an organic heterotetracyclic compound, an enone and a cyclic ether.",55.8,3.6,"InChI=1S/C22H30O4/c1-13-6-7-15-19-16-14(12-25-19)17(23)18(24)20(16)26-22(15,4)10-5-9-21(2,3)11-8-13/h5,8-9,14-16,19,24H,6-7,10-12H2,1-4H3/b9-5+,13-8+/t14-,15-,16-,19-,22+/m0/s1","(1S,2S,5E,9E,12R,17R,20S)-15-hydroxy-5,8,8,12-tetramethyl-13,19-dioxatetracyclo[12.5.1.02,12.017,20]icosa-5,9,14-trien-16-one",
6329,CN,"The molecule is the simplest of the methylamines, consisting of ammonia bearing a single methyl substituent. It has a role as a mouse metabolite. It is a primary aliphatic amine, a one-carbon compound and a member of methylamines. It is a conjugate base of a methylammonium.",26.0,-0.7,"InChI=1S/CH5N/c1-2/h2H2,1H3",methanamine,[C][N]
439713,[C@@H]1(C(=O)NC(=O)N1)NC(=O)N,The molecule is an optically active form of allantoin having (R)-(-)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (S)-(+)-allantoin.,113.0,-2.2,"InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1","[(4R)-2,5-dioxoimidazolidin-4-yl]urea",[C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][=Branch1][C][=O][N]
45480563,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-],"The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively. It has a role as a fluorescent probe.",205.0,11.2,"InChI=1S/C42H74N5O11P/c1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-39(48)54-34-36(35-56-59(52,53)55-33-32-47(2,3)4)57-40(49)28-25-22-19-16-14-17-20-23-26-31-43-37-29-30-38(46(50)51)42-41(37)44-58-45-42/h29-30,36H,5-28,31-35H2,1-4H3,(H-,43,45,52,53)/p+1/t36-/m1/s1","2-[[(2R)-3-hexadecanoyloxy-2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=C][Branch1][#Branch2][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1]
129900409,CC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)[O-])O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)O)OC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO)CO)CO)O)O)O,"The molecule is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and one non-stoichiometric O-acetyl group, and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns.",761.0,-12.4,"InChI=1S/C59H90O49/c1-12(64)5-21(67)99-43-35(81)56(98-20-11-90-59(4,58(87)88)108-40(20)43)104-41-22(68)15(6-60)94-55(34(41)80)101-37-17(8-62)96-52(30(76)26(37)72)100-36-16(7-61)95-51(29(75)25(36)71)89-10-19-39(32(78)45(50(86)93-19)91-13(2)65)102-53-31(77)27(73)38(18(9-63)97-53)103-57-46(92-14(3)66)33(79)42(47(107-57)49(84)85)105-54-28(74)23(69)24(70)44(106-54)48(82)83/h12,15-20,22-47,50-57,60-64,68-81,86H,5-11H2,1-4H3,(H,82,83)(H,84,85)(H,87,88)/p-3/t12?,15-,16-,17-,18-,19-,20-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,46-,47+,50+,51-,52+,53+,54-,55+,56+,57-,59-/m1/s1","(2R,4aR,6S,7R,8R,8aS)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6S)-5-acetyloxy-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3-acetyloxy-6-carboxylato-5-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-7-hydroxy-8-(3-hydroxybutanoyloxy)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate",[C][C][Branch2][=C][=C][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch2][=C][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C@@H1][Ring1][=Branch1][O][C@][Branch1][Branch1][O][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][O][C@H1][C@@H1][Branch2][N][C][C@H1][Branch2][O][N][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][#Branch2][N][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch2][=Branch2][Branch2][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch2][=Branch1][#Branch2][C@H1][Branch2][=Branch1][Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring2][=C][C@H1][Branch2][Ring2][=Branch2][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O][O][C][=Branch1][C][=O][C][O][O][C][O][C][O][C][O][O][O][O]
12735706,CCCCC1CC(=O)OC1,The molecule is a butan-4-olide that is gamma-butyrolactone substituted by a butyl group at position 4. It has a role as a metabolite. It derives from a gamma-butyrolactone.,26.3,2.1,"InChI=1S/C8H14O2/c1-2-3-4-7-5-8(9)10-6-7/h7H,2-6H2,1H3",4-butyloxolan-2-one,[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
522777,CC1=C(C(=CC=C1)C=O)O,The molecule is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group. It is a member of benzaldehydes and a member of phenols. It derives from a salicylaldehyde.,37.3,2.2,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3",2-hydroxy-3-methylbenzaldehyde,[C][C][=C][Branch1][O][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=O][O]
51351660,C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C,"The molecule is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-galactose as the sugar portion. It derives from a dTDP-galactose and a 4-acetamido-4,6-dideoxy-D-galactose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-).",260.0,-4.8,"InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17?/m1/s1","[(3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate",[C][C@@H1][C@@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Branch1][C][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][O][O][N][C][=Branch1][C][=O][C]
70698390,COC1=CC=CC=C1P(=O)(C)C#CCCC(=O)O,"The molecule is a phosphine oxide in which the substituents on phosphorus are 4-carboxybut-1-yn-1-yl, methyl and 2-methoxyphenyl. It is a phosphine oxide and an acetylenic compound.",63.6,1.2,"InChI=1S/C13H15O4P/c1-17-11-7-3-4-8-12(11)18(2,16)10-6-5-9-13(14)15/h3-4,7-8H,5,9H2,1-2H3,(H,14,15)",5-[(2-methoxyphenyl)-methylphosphoryl]pent-4-ynoic acid,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][C][C][C][#C][C][C][C][=Branch1][C][=O][O]
13770100,C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@H](C(=O)O)N)N,"The molecule is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a dicarboxylic acid, a member of phenols and a D-alpha-amino acid. It derives from a D-homoserine. It is a tautomer of a nocardicin C dizwitterion.",206.0,-4.9,"InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17+,18-,19-/m1/s1",(2R)-2-amino-4-[4-[(1R)-1-amino-2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid,[C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][Ring1][Branch1][C@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N]
49866746,C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)O,The molecule is a 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-monophosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a 2'-deoxycytosine 5'-monophosphate.,155.0,-2.4,"InChI=1S/C9H13IN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1","[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate",[C][C@@H1][Branch2][Ring2][C][C@H1][Branch2][Ring1][Ring2][O][C@H1][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][I][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
71581172,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA.",400.0,7.0,"InChI=1S/C53H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4-7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",
129011096,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O,"The molecule is a steroid glucuronide anion that is the conjugate base of estrone 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxyestrone 4-O-(beta-D-glucuronide).",157.0,2.3,"InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,17-19,21,23,25,27-29H,2-3,5,7-9H2,1H3,(H,30,31)/p-1/t11-,12-,14+,17+,18+,19-,21+,23-,24+/m1/s1","(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-2-carboxylate",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][Ring1][O][C][=C][C][=Branch2][Ring1][=C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O]
161748,COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O,"The molecule is a cyclic ketone isolated from the bark of Morella species and has been shown to exhibit cytotoxic activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a diarylheptanoid, an aromatic ether, a member of methoxybenzenes, a member of phenols and a cyclic ketone.",76.0,3.7,"InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3","3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][=C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][#Branch1][=C][Ring2][Ring1][Branch1][O][C][O]
129320481,C1[C@H]([C@H](C2=C(O1)C=C(C=C2)O)O)C3=C(C=C(C=C3)O)O,"The molecule is a member of the class of hydroxyisoflavans that is isoflavan-4-ol which is substituted at positions 7, 2' and 4' by hydroxy groups (the 3R,4R stereoisomer). It is a member of hydroxyisoflavans and a member of resorcinols.",90.2,1.5,"InChI=1S/C15H14O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,15-19H,7H2/t12-,15-/m0/s1","(3R,4R)-3-(2,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol",[C][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
25074887,C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C,"The molecule is a synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as a GnRH antagonist and an antineoplastic agent.",498.0,1.9,"InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1",(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide,[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C]
6857777,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O,The molecule is trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety. It is a conjugate base of an UTP.,267.0,-6.1,"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1","[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O-1][O][O]
45480596,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O,The molecule is a linear tetrasaccharide consisting of two adjacent D-galactose residues and two adjacent beta-D-glucose residues (one at the reducing end) joined by (1->4) linkages.,348.0,-9.0,"InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+/m1/s1","(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][#Branch1][Ring1][C@@H1][C@@H1][Branch2][=Branch1][=N][C@@H1][Branch2][=Branch1][Branch2][C@H1][Branch2][=Branch1][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch2][Ring1][P][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][C][O][O][O][O][O]
9548843,CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O,The molecule is a fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms. It is a long-chain fatty alcohol and a secondary alcohol. It derives from a hydride of a hentriacontane.,20.2,15.1,"InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3",hentriacontan-16-ol,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
6419,C(C(Cl)(Cl)Cl)(Cl)Cl,"The molecule is a member of the class of chloroethanes that is ethane in which five of the six hydrogens are replaced by chlorines. A non-flammable, high-boiling liquid (b.p. 161-162℃) with relative density 1.67 and an odour resembling that of chloroform, it is used as a solvent for oil and grease, in metal cleaning, and in the separation of coal from impurities. It has a role as a non-polar solvent.",0.0,3.2,"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H","1,1,1,2,2-pentachloroethane",[C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][Branch1][C][Cl][Cl]
51351805,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O,The molecule is a branched amino tetrasaccharide comprising beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.,357.0,-7.9,"InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)21(47-26-19(39)17(37)13(33)8(3-29)45-26)10(5-42-25-18(38)16(36)12(32)7(2-28)44-25)46-24(11)48-22-14(34)9(4-30)43-23(41)20(22)40/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1","N-[(2S,3R,4R,5S,6R)-4-hydroxy-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][=C][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
25010744,CSCCCCCCCCC(C(=O)O)N(O)O,"The molecule is an N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N,N-dihydroxyhexahomomethioninate.",106.0,0.3,"InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)",2-(dihydroxyamino)-10-methylsulfanyldecanoic acid,[C][S][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][O][O]
20843370,CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a propylglucosinolate.,200.0,-1.0,"InChI=1S/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybutanimidothioate",[C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][/S][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
7361,C1=COC(=C1)CO,The molecule is a furan bearing a hydroxymethyl substituent at the 2-position. It has a role as a Maillard reaction product. It is a primary alcohol and a member of furans.,33.4,0.3,"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",furan-2-ylmethanol,[C][=C][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][O]
102571794,C(CC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O)CCO,"The molecule is a member of the class of leukotrienes that is 6-trans-leukotriene B4 bearing an additional hydroxy substituent at position 20. It is a leukotriene, a long-chain fatty acid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a 6-trans-leukotriene B4. It is a conjugate acid of a 20-hydroxy-6-trans-leukotriene B4(1-).",98.0,2.5,"InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1","(5S,6E,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid",
71388,CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O.C=O.C1CO1,"The molecule is a polymeric compound resulting from the reaction of 4-(1,1,3,3-tetramethylbutyl)phenol with formaldehyde to give a chain in which 6-8 molecules are linked together by CH2 groups ortho to the phenolic hydroxy groups, which have then undergone reaction with oxirane to give polyoxyethyleneoxy moieties, Ar(OCH2CH2)xOH, where x = 8-10. A nonionic liquic polymer, it inhibits lipoprotein lipase and hence clearance of triglyceride from the plasma, so is used to induce hyperlipidaemia in test animals. Also used as a surfactant to aid liquefaction and removal of mucus- and pus-containing bronchopulmonary secretions. It has a role as an inhibitor, an excipient, a surfactant and an apoptosis inducer.",49.8,,"InChI=1S/C14H22O.C2H4O.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-2-3-1;1-2/h6-9,15H,10H2,1-5H3;1-2H2;1H2","formaldehyde;oxirane;4-(2,4,4-trimethylpentan-2-yl)phenol",[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O].[C][=O].[C][C][O][Ring1][Ring1]
159663,C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O,"The molecule is a steroid sulfate that is the 3-sulfate of androsterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a steroid sulfate and an androstanoid. It derives from an androsterone. It is a conjugate acid of an androsterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.",89.0,3.3,"InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1","[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate",[C][C@][C][C][C@H1][Branch2][Ring1][#Branch2][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C][C@][Branch1][#Branch2][C@H1][Ring1][=Branch1][C][C][C][Ring1][Branch1][=O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
16219987,C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.Cl,"The molecule is a hydrochloride obtained by combining strychnine with one molar equivalent of hydrogen chloride. It has a role as an avicide, a cholinergic antagonist, a glycine receptor antagonist, a rodenticide and a neurotransmitter agent. It is a hydrochloride and an organoammonium salt. It contains a strychnine(1+).",32.8,,"InChI=1S/C21H22N2O2.ClH/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;/h1-5,13,16-17,19-20H,6-11H2;1H/t13-,16-,17-,19-,20-,21+;/m0./s1","(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;hydrochloride",[C][C][N][C][C][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][C@H1][C@H1][Ring1][#Branch1][C@H1][Ring1][N][C][C@H1][Ring1][S][C@@][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N].[Cl]
784,OO,"The molecule is an inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond. It has a role as an oxidising agent, a disinfectant, an explosive, an antimicrobial agent, a cofactor, a human xenobiotic metabolite, an apoptosis inducer, a GABA antagonist, a neurotoxin, a genotoxin, a biomarker, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a bleaching agent and an emetic. It is an inorganic peroxide and a member of reactive oxygen species. It is a conjugate acid of a hydrogenperoxide(1-).",40.5,-0.9,InChI=1S/H2O2/c1-2/h1-2H,hydrogen peroxide,[O][O]
70678534,C(=C/C(=O)C(=O)O)\\C=C/O,"The molecule is a muconic semialdehyde having a hydroxy substituent at the 2-position. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxohexa-2,4-dienoate.",74.6,0.2,"InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,7H,(H,9,10)/b3-1+,4-2-","(3E,5Z)-6-hydroxy-2-oxohexa-3,5-dienoic acid",
44559078,CC(=CCC1=CC2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)OC)C,"The molecule is an extended flavonoid that consists of (2S)-flavanone substituted methoxy groups at positions 3' and 4', a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is a dimethoxyflavanone, an extended flavonoid, a pyranochromane, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones.",54.0,5.7,"InChI=1S/C27H30O5/c1-16(2)7-8-18-13-20-21(28)15-23(17-9-10-22(29-5)24(14-17)30-6)31-26(20)19-11-12-27(3,4)32-25(18)19/h7,9-14,23H,8,15H2,1-6H3/t23-/m0/s1","(2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one",[C][C][=Branch2][Branch1][C][=C][C][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][O][C][Branch1][Branch1][C][=C][Ring1][=Branch1][Branch1][C][C][C][O][C@@H1][Branch1][=Branch1][C][C][Ring1][=C][=O][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][C]
72551525,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA.",400.0,6.6,"InChI=1S/C55H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,35-34+/t44-,48-,49-,50+,54-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,16,19,22,25,28,31-heptaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
124079391,C1C[N+]2(C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46)[O-],"The molecule is a monoterpenoid indole alkaloid with formula C21H22N2O3, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol and a tertiary amine oxide.",58.6,-0.1,"InChI=1S/C21H22N2O3/c24-10-7-13-12-23(26)9-8-21-16-3-1-2-4-17(16)22-19(25)6-5-14(20(21)22)15(13)11-18(21)23/h1-5,7,15,18,20,24H,6,8-12H2/b13-7-/t15-,18-,20-,21+,23?/m0/s1","(1S,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one",[C][C][N+1][Branch2][Ring2][#Branch1][C][/C][=Branch1][Ring2][=C][/C][O][/C@@H1][C][C@H1][Ring1][=Branch2][C@@][Ring1][N][C@@H1][C][Ring1][=Branch1][=C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][O-1]
47528,C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-],"The molecule is a pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has a role as a vasodilator agent and a potassium channel opener. It is a pyridinecarboxamide and a nitrate ester. It derives from a nicotinamide.",97.0,0.8,"InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)",2-(pyridine-3-carbonylamino)ethyl nitrate,[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][N+1][=Branch1][C][=O][O-1]
24892731,CCCCCCCCCCCCCCCC(=O)OCCC(C)CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,The molecule is an acyldolichol obtained by formal condensation of the hydroxy group of dolichol with the carboxy group of palmitic (hexadecanoic) acid. It has a role as a mammalian metabolite. It is an acyldolichol and a hexadecanoate ester.,26.3,16.7,"InChI=1S/C41H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-41(42)43-35-34-40(7)32-24-31-39(6)30-23-29-38(5)28-22-27-37(4)26-21-25-36(2)3/h25,27,29,31,40H,8-24,26,28,30,32-35H2,1-7H3/b37-27+,38-29+,39-31-","[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hexadecanoate",
122198249,CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-])OO,"The molecule is a docosanoid anion that is the conjugate base of 17-HPDoPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid.",69.6,6.3,"InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11,13,15-16,19,21,25H,2,4,9-10,12,14,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,15-3-,19-16+","(7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoate",
102453304,C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)/C=C/[N+]#[C-])O)O)NC(=O)C,"The molecule is an isocyanide that is the 4-acetamido-4,6-dideoxy-beta-L-galactopyranoside of p-[(E)-2-isocyanovinyl]phenol. Produced by the gram-negative insect pathogens, Xenorhabdus nematophila and Photorhabdus luminescens, it is a potent nanomolar-level inhibitor of phenoloxidase, a key component of the insect's innate immune system. It has a role as a bacterial metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an isocyanide, a member of acetamides and an olefinic compound.",92.4,0.4,"InChI=1S/C17H20N2O5/c1-10-14(19-11(2)20)15(21)16(22)17(23-10)24-13-6-4-12(5-7-13)8-9-18-3/h4-10,14-17,21-22H,1-2H3,(H,19,20)/b9-8+/t10-,14+,15+,16-,17+/m0/s1","N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-[4-[(E)-2-isocyanoethenyl]phenoxy]-2-methyloxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][/C][=C][/N+1][#C-1][O][O][N][C][=Branch1][C][=O][C]
91854726,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O,The molecule is a glycosyl alditol consisting of alpha-L-fucopyranose and D-glucitol residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-fucose and a D-glucitol.,180.0,-4.7,"InChI=1S/C12H24O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h4-20H,2-3H2,1H3/t4-,5+,6-,7+,8+,9+,10+,11-,12-/m0/s1","(2R,3R,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol",[C][C@H1][C@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][S][C@@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O][O][O]
643327,C1=CC=C(C=C1)C[C@H](C(=O)O)O,The molecule is a 3-phenyllactic acid that has (R)-configuration at the 2 position. It is a 3-phenyllactic acid and a (2R)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (R)-3-phenyllactate. It is an enantiomer of a (S)-3-phenyllactic acid.,57.5,1.1,"InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1",(2R)-2-hydroxy-3-phenylpropanoic acid,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
3078139,C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F,"The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a nitrile, a member of (trifluoromethyl)benzenes and a sulfone.",110.0,4.7,"InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2","5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile",[C][=C][Branch2][Ring2][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][N][C][=Branch2][Ring1][O][=C][Branch1][=Branch2][C][=Branch1][Ring2][=N][Ring1][Branch1][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][N][Cl][C][Branch1][C][F][Branch1][C][F][F]
2689,CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4,"The molecule is a pyrroloquinoxaline that is pyrrolo[1,2-a]quinoxaline bearing additional 4-methylpiperazin-1-yl and trifluoromethyl substituents at positions 4 and 7 respectively. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist. It is a N-arylpiperazine, an organofluorine compound and a pyrroloquinoxaline.",23.8,4.0,"InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3","4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][P][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][Ring1][=C][=C][C][=C][Ring1][Branch1]
13454957,CC1=C2C=CC=C(C2=CC=C1)C(=O)O,The molecule is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-methyl-1-naphthoate.,37.3,3.5,"InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)",5-methylnaphthalene-1-carboxylic acid,[C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O]
5238,[Na+].[I-],The molecule is a metal iodide salt with a Na(+) counterion. It is an inorganic sodium salt and an iodide salt.,0.0,,InChI=1S/HI.Na/h1H;/q;+1/p-1,sodium;iodide,[Na+1].[I-1]
70680348,CC(C)CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (E)-isopentadec-2-enoyl-CoA. Major species at pH 7.3. It is a conjugate base of an (E)-isopentadec-2-enoyl-CoA.",400.0,0.4,"InChI=1S/C36H62N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h13,15,22-25,29-31,35,46-47H,5-12,14,16-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b15-13+/t25-,29-,30-,31+,35-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-13-methyltetradec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
191796,COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC(=C(C=C3)O)O,"The molecule is a para-terphenyl that is the 3-hydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene. It derives from a terphenyllin.",99.4,3.7,"InChI=1S/C20H18O6/c1-25-17-10-14(11-3-6-13(21)7-4-11)20(26-2)19(24)18(17)12-5-8-15(22)16(23)9-12/h3-10,21-24H,1-2H3","4-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]benzene-1,2-diol",[C][O][C][=C][Branch2][Ring1][=N][C][=Branch2][Ring1][Branch2][=C][Branch2][Ring1][C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
91826524,C/C(=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)/[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C,"The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,20(22)-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-).",409.0,0.0,"InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6-7,23-24,27-32,36-38,42,53,56-57H,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b25-6-/t27-,28-,29+,30-,31-,32+,36+,37+,38-,42+,44-,45+/m0/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-4-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-3-enethioate",[C][/C][=Branch2][#Branch1][=C][=C][/C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][/C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
445457,C(C(=O)O)[NH3+],"The molecule is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine.",64.9,-3.2,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1",carboxymethylazanium,[C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH3+1]
86289144,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).,256.0,9.7,"InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h12,14,18,20,37,40-45,48-51H,3-11,13,15-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b14-12-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1","[(2R)-3-[hydroxy-[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate",
21668242,C[NH2+]CCCC[NH3+],The molecule is dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methylputrescine.,44.2,-0.4,"InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2",4-azaniumylbutyl(methyl)azanium,[C][NH2+1][C][C][C][C][NH3+1]
45266792,CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O,The molecule is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope and a bacterial metabolite. It is a mycolic acid and an ultra-long-chain fatty acid. It is a conjugate base of a methoxy mycolate.,66.8,39.1,"InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)",2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][=Branch1][Branch2][C][Branch2][=Branch1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][O][C][=Branch1][C][=O][O]
440184,C1=CC(=C(C=C1CC(=O)C(=O)O)I)O,The molecule is a phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate acid of a 4-hydroxy-3-iodophenylpyruvate.,74.6,1.6,"InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)",3-(4-hydroxy-3-iodophenyl)-2-oxopropanoic acid,[C][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][#C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O][I][O]
5277135,CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O,"The molecule is a quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as a HIV-1 integrase inhibitor. It is a quinolinemonocarboxylic acid, an organofluorine compound, an aromatic ether, a quinolone and a member of monochlorobenzenes.",87.1,5.3,"InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1",6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid,[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][F][O][C][C][=Branch1][C][=O][O]
71296160,COC1=C2C(=C(C=C1)O)OC3=C4[C@@H]5C=CO[C@@H]5OC4=CC(=C3C2=O)OC,The molecule is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of the parent sterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a sterigmatocystin.,83.4,2.8,"InChI=1S/C19H14O7/c1-22-10-4-3-9(20)17-14(10)16(21)15-11(23-2)7-12-13(18(15)26-17)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3/t8-,19+/m0/s1","(3S,7R)-18-hydroxy-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one",[C][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][=C][C@@H1][C][=C][O][C@@H1][Ring1][Branch1][O][C][Ring1][Branch2][=C][C][=Branch1][=Branch2][=C][Ring1][N][C][Ring2][Ring1][Ring2][=O][O][C]
56955935,CC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)[O-])O[C@@H]3[C@H]([C@@H](O[C@H]4[C@H]3O[C@@](OC4)(C)C(=O)[O-])O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)O)OC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO)CO)O)O)O,"The molecule is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and two non-stoichiometric O-acetyl groups, and one non-stoichiometric hydroxybutanoyl group. Note thet the structure shown and its molfile represent only one of the possible substitution patterns.",779.0,-11.6,"InChI=1S/C62H92O51/c1-13(66)6-22(69)103-43-34(81)57(102-20-11-93-61(4,59(88)89)112-40(20)43)109-44-35(82)56(101-21-12-94-62(5,60(90)91)113-41(21)44)105-37-17(8-64)99-53(30(77)26(37)73)104-36-16(7-63)98-52(29(76)25(36)72)92-10-19-39(32(79)46(51(87)97-19)95-14(2)67)106-54-31(78)27(74)38(18(9-65)100-54)107-58-47(96-15(3)68)33(80)42(48(111-58)50(85)86)108-55-28(75)23(70)24(71)45(110-55)49(83)84/h13,16-21,23-48,51-58,63-66,70-82,87H,6-12H2,1-5H3,(H,83,84)(H,85,86)(H,88,89)(H,90,91)/p-4/t13?,16-,17-,18-,19-,20-,21-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44-,45+,46-,47-,48+,51+,52-,53+,54+,55-,56+,57+,58-,61-,62+/m1/s1","(2S,4aR,6S,7R,8R,8aR)-8-[[(2R,4aR,6S,7R,8R,8aS)-2-carboxylato-7-hydroxy-8-(3-hydroxybutanoyloxy)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6S)-5-acetyloxy-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3-acetyloxy-6-carboxylato-5-[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate",[C][C][Branch2][#C][=Branch2][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch2][=C][=N][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C@@H1][Ring1][=Branch1][O][C@][Branch1][Branch1][O][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][O][C@@H1][C@H1][Branch2][N][=N][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C@H1][Ring1][=Branch1][O][C@@][Branch1][Branch1][O][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][O][C@@H1][C@H1][Branch2][#Branch2][N][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch2][=Branch2][Branch2][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch2][=Branch1][#Branch2][C@H1][Branch2][=Branch1][Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring2][=C][C@H1][Branch2][Ring2][=Branch2][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O][O][C][=Branch1][C][=O][C][O][O][C][O][C][O][O][O][O]
51351654,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)[O-])O)O)O,The molecule is an organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine. It is a conjugate base of a N-sulfo-D-glucosamine.,168.0,-2.5,"InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1","N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate",[C][Branch2][Ring1][#C][C@@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][O]
45266906,C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CC(=O)NCCCCCC[NH3+].[Cl-],"The molecule is the organoammonium salt formed from equimolar amounts of N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz) and hydrogen chloride. It is a member of pyrazolidines and an organoammonium salt.",97.4,,"InChI=1S/C23H28N4O3.ClH/c24-15-9-1-2-10-16-25-21(28)17-20-22(29)26(18-11-5-3-6-12-18)27(23(20)30)19-13-7-4-8-14-19;/h3-8,11-14,20H,1-2,9-10,15-17,24H2,(H,25,28);1H","6-[[2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetyl]amino]hexylazanium;chloride",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][NH3+1].[Cl-1]
443290,C1=C[C@@H]([C@@H](C(=C1)CCC(=O)O)O)O,"The molecule is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.",77.8,-0.7,"InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1","3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid",[C][=C][C@@H1][Branch2][Ring1][C][C@@H1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][O][O]
5976,CN(C)N,"The molecule is a member of the class of hydrazines that is hydrazine substituted by two methyl groups at position 1. It has a role as a carcinogenic agent, a teratogenic agent and a fuel. It derives from a hydrazine.",29.3,-0.5,"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3","1,1-dimethylhydrazine",[C][N][Branch1][C][C][N]
10917111,C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=C[C@@H](CC[C@@]4([C@H]3CC[C@]12C)C)NC(=O)N,"The molecule is a member of the class of ureas that is urea substituted by a (3beta,22E)-ergosta-4,6,8(14),22-tetraen-3-yl group at position 1. Isolated from the fruit bodies of the fungus Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as a fungal metabolite. It is an ergostanoid and a member of ureas.",55.1,6.3,"InChI=1S/C29H44N2O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(31-27(30)32)13-15-28(21,5)26(23)14-16-29(24,25)6/h7-10,17-20,22,24,26H,11-16H2,1-6H3,(H3,30,31,32)/b8-7+/t19-,20+,22+,24+,26-,28-,29+/m0/s1","[(3R,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea",[C][C@H1][Branch1][N][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C][C@H1][C][C][C][=C][C][=C][C][=C][C@@H1][Branch2][Ring1][Ring2][C][C][C@@][Ring1][=Branch1][Branch1][N][C@H1][Ring1][#Branch2][C][C][C@][Ring1][P][Ring1][=C][C][C][N][C][=Branch1][C][=O][N]
44232492,CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N,The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. It derives from a L-glutamine and a L-leucine.,136.0,-3.9,"InChI=1S/C11H21N3O4/c1-6(2)5-8(11(17)18)14-10(16)7(12)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1","(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoic acid",[C][C][Branch1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N]
71308401,C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)O,The molecule is a 3-oxo-5beta-steroid that is 5beta-pregnan-3-one carrying an additional 20alpha-hydroxy substituent. It is a 20-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-pregnane.,37.3,4.8,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14+,16-,17+,18-,19-,20-,21+/m0/s1","(5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one",[C][C@@H1][Branch2][Ring2][Ring2][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][O]
122706246,C[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N,The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of D-alanine. It is a purine ribonucleoside 5'-monophosphate and a D-alanine derivative. It derives from an adenosine 5'-monophosphate. It is a tautomer of a D-alanyl-AMP zwitterion.,218.0,-5.7,"InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-aminopropanoate",[C][C@H1][Branch2][Ring2][S][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][N]
135738580,C[C@@H]([C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O,"The molecule is a biopterin that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6. It has a role as a metabolite.",134.0,-2.4,"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6+/m0/s1","2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-3H-pteridin-4-one",[C][C@@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][Branch2][N][O][O]
4929,CC(C)NC1=NC(=NC(=N1)SC)NC(C)C,"The molecule is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.",88.0,3.5,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)","6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine",[C][C][Branch1][C][C][N][C][=N][C][=Branch1][#Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][S][C][N][C][Branch1][C][C][C]
131801225,CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,The molecule is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It derives from a phosphomycoketide C32(2-). It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide.,149.0,11.7,"InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/p-1/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1","[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate",[C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
54684893,C1=CC(=CN=C1)C2=CC(=CC(=O)O2)O,"The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one which has been substituted at positions 4 and 6 by hydroxy and pyridin-3-yl groups, respectively. It is a member of 2-pyranones and a member of pyridines. It is a conjugate acid of a 2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate.",59.4,0.7,"InChI=1S/C10H7NO3/c12-8-4-9(14-10(13)5-8)7-2-1-3-11-6-7/h1-6,12H",4-hydroxy-6-pyridin-3-ylpyran-2-one,[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][O]
91856782,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O,The molecule is a trisaccharide consisting of two beta-D-glucopyranosyl groups and a beta-D-galactopyranosyl groupjoined in sequence by (1->3) and (1->4) glycosidic bonds.,269.0,-6.3,"InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1","(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][Branch1][S][C@@H1][C@H1][Branch2][Branch1][#Branch2][C@@H1][Branch2][Branch1][Branch1][C@H1][Branch2][Ring2][S][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=N][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@H1][C@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][O][O][O][O][O]
443326,CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC,"The molecule is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine. It is a conjugate base of a 16-hydroxytabersoninium.",61.8,3.0,"InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1","methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate",[C][C][C@][C][C][=Branch2][Ring2][Ring2][=C][C@@][Branch1][S][C@H1][Ring1][=Branch1][N][Branch1][Branch1][C][C][Ring1][Branch1][C][C][=C][Ring1][N][C][=C][Branch1][Ring2][N][Ring1][N][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O][C]
12546498,CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)C2=CC=CC=C2,The molecule is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has R configuration at the carbon bearing the phenyl group and S configuration at the carbon bearing the dimethylamino group. It is the enantiomer of dextilidine; the opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and ent-dextilidine. It is an enantiomer of a dextilidine.,29.5,3.1,"InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m0/s1","ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate",[C][C][O][C][=Branch1][C][=O][C@][Branch1][=N][C][C][C][=C][C@@H1][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
23615569,C([C@H]([C@H]([C@H](COP(=O)([O-])[O-])O)O)O)O,The molecule is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-ribitol 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribitol 1-phosphate.,153.0,-4.3,"InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m1/s1","[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] phosphate",[C][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O][O]
12313148,CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)O,"The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 2, and 8 and by a methyl group at position 6. It is isolated from the leaves of Picramnia sellowii and Picramnia latifolia plants. It has a role as an antineoplastic agent, an antibacterial agent and a plant metabolite. It is a conjugate acid of a nataloe-emodin(1-).",94.8,2.7,"InChI=1S/C15H10O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,16-17,19H,1H3","1,2,8-trihydroxy-6-methylanthracene-9,10-dione",[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][O][O]
18554,CCC1=CC=CO1,"The molecule is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has a role as a plant metabolite, a fragrance, a Maillard reaction product and a bacterial metabolite. It is a member of furans and a volatile organic compound. It derives from a furan.",13.1,2.4,"InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3",2-ethylfuran,[C][C][C][=C][C][=C][O][Ring1][Branch1]
86583511,C[C@@H]1C(=O)C(=O)C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O,"The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose.",230.0,-3.8,"InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-/m1/s1","[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,6R)-6-methyl-4,5-dioxooxan-2-yl] phosphate",[C][C@@H1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C@H1][Branch1][Ring2][O][Ring1][Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O]
86290182,CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,The molecule is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of a 2-carboxytetracosanoyl-CoA(5-).,426.0,5.8,"InChI=1S/C46H82N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(44(58)59)45(60)76-28-27-48-35(54)25-26-49-42(57)39(56)46(2,3)30-69-75(66,67)72-74(64,65)68-29-34-38(71-73(61,62)63)37(55)43(70-34)53-32-52-36-40(47)50-31-51-41(36)53/h31-34,37-39,43,55-56H,4-30H2,1-3H3,(H,48,54)(H,49,57)(H,58,59)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/t33?,34-,37-,38-,39+,43-/m1/s1","2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]tetracosanoic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
21981466,CCCCCCCCCCC(C(=O)[O-])O,The molecule is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxydodecanoic acid. The major microspecies at pH 7.3 It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodecanoic acid.,60.4,4.9,"InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1",2-hydroxydodecanoate,[C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
10322911,C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C=O)O)O)C)C)(C)C(=O)O,"The molecule is a carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite, an EC 2.4.1.17 (glucuronosyltransferase) inhibitor, an immunosuppressive agent, an anti-inflammatory agent and a nephroprotective agent. It is a carbopolycyclic compound, an enone, a cyclic ketone, an arenecarbaldehyde, an oxo monocarboxylic acid and a member of benzenediols.",112.0,6.2,"InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1","(2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid",[C][C@][C][C][C@@][Branch2][Branch1][=Branch2][C][C@H1][Ring1][=Branch1][C@@][Branch2][Ring2][S][C][C][C@][Branch2][Ring2][=Branch2][C][=C][C][=Branch2][Ring2][C][=C][Branch2][Ring1][=N][C][=Branch2][Ring1][#Branch1][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][C@][Ring1][#C][Branch1][=Branch1][C][C][Ring2][Ring1][#Branch1][C][C][=O][O][O][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
5320945,COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O,"The molecule is a dimethoxyflavone that is quercetin in which the hydroxy groups at the 3' and 7 positions have been replaced by methoxy groups. It has a role as a plant metabolite and an antineoplastic agent. It is a dimethoxyflavone, a trihydroxyflavone, an aromatic ether and a member of phenols. It derives from a quercetin.",105.0,2.2,"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3","3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one",[C][O][C][=C][C][=Branch2][Ring2][Ring1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O]
23615442,C1C(C=NC1C(=O)[O-])O,The molecule is conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-3-hydroxy-5-carboxylic acid.,72.7,-0.4,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1","4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate",[C][C][Branch1][O][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][O-1][O]
71764877,CCCCCCCCCCCCCCC[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]1CC=CC(=O)O1)O)O)O)O)OC(=O)C,"The molecule is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is an acetate ester, a member of 2-pyranones and a tetrol.",134.0,7.8,"InChI=1S/C32H58O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-30(39-25(2)33)23-28(36)21-26(34)20-27(35)22-29(37)24-31-18-16-19-32(38)40-31/h16,19,26-31,34-37H,3-15,17-18,20-24H2,1-2H3/t26-,27+,28-,29+,30-,31+/m0/s1","[(2R,4R,6S,8S,10S)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring2][Ring2][C][C@H1][Branch2][Ring1][=C][C][C@H1][Branch2][Ring1][Branch2][C][C@H1][Branch2][Ring1][C][C][C@H1][Branch1][=N][C][C@H1][C][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][O][O][O][O][O][C][=Branch1][C][=O][C]
25202957,COP(=O)([O-])OCC[NH+]=C(N)N,The molecule is zwitterionic form of guanidinoethyl methyl phosphate arising from transfer of a proton from the phospho to the guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoethyl methyl phosphate.,125.0,-2.6,"InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)",2-(diaminomethylideneazaniumyl)ethyl methyl phosphate,[C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][NH1+1][=C][Branch1][C][N][N]
794,C1=C(NC=N1)CC(=O)C(=O)O,"The molecule is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It is a member of imidazoles, an oxo carboxylic acid and a monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(imidazol-5-yl)pyruvate.",83.0,-0.6,"InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)",3-(1H-imidazol-5-yl)-2-oxopropanoic acid,[C][=C][Branch1][=Branch1][N][C][=N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
6440522,CC1(C(C1C(=O)O)/C=C(/C(F)(F)F)\\Cl)C,"The molecule is an organofluorine compound consisting of cyclopropanecarboxylic acid having a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group at the 3-position and two methyl groups at the 2-position. It is an organochlorine compound, an organofluorine compound and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.",37.3,3.4,"InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/b5-3-","3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid",
138911110,CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1,"The molecule is a tripeptide composed of L-proline, L-glutamic acid and L-isoleucine joined in sequence by peptide linkages. It derives from a L-proline, a L-glutamic acid and a L-isoleucine.",145.0,-3.3,"InChI=1S/C16H27N3O6/c1-3-9(2)13(16(24)25)19-15(23)11(6-7-12(20)21)18-14(22)10-5-4-8-17-10/h9-11,13,17H,3-8H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t9-,10-,11-,13-/m0/s1","(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoic acid",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1]
6857574,OS(=O)(=O)SS(=O)(=O)[O-],The molecule is a sulfur oxoanion. It is a conjugate base of a trithionic acid. It is a conjugate acid of a trithionate(2-).,154.0,-1.5,"InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1",,[O][S][=Branch1][C][=O][=Branch1][C][=O][S][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
25195446,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N=C=S.[O-]Cl(=O)(=O)=O,The molecule is an organic perchlorate salt. It has a role as a fluorochrome. It contains a malachite green isothiocyanate cation.,125.0,,"InChI=1S/C24H24N3S.ClHO4/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4;2-1(3,4)5/h5-16H,1-4H3;(H,2,3,4,5)/q+1;/p-1","[4-[[4-(dimethylamino)phenyl]-(4-isothiocyanatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;perchlorate",
9960512,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O,"The molecule is a kaempferol O-glucoside in which the hydroxy hydrogen at position 3 of kaempferol has been replaced by a gentiobiosyl group. It has a role as a Brassica napus metabolite. It is a disaccharide derivative, a kaempferol O-glucoside and a trihydroxyflavone. It derives from a gentiobiose.",266.0,-1.4,"InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1","5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one",[C][=C][C][=Branch2][=Branch1][=C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O][O][C@H1][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O]
88730540,CC(=O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,The molecule is an O-acyl-L-carnitine in which the acyl group is specified as acetoacetyl. It is an O-acyl-L-carnitine and an oxo-fatty acyl-L-carnitine. It derives from an acetoacetic acid.,83.5,0.2,"InChI=1S/C11H19NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h9H,5-7H2,1-4H3/t9-/m1/s1",(3R)-3-(3-oxobutanoyloxy)-4-(trimethylazaniumyl)butanoate,[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
14636489,CC(=CCC1=C(C(=CC=C1)OC)O)C,"The molecule is any member of the class of phenols that is phenol in which the hydrogens at positions 2 and 6 are substituted by a methoxy and an all-trans-polyprenyl group, respectively.",29.5,3.5,"InChI=1S/C12H16O2/c1-9(2)7-8-10-5-4-6-11(14-3)12(10)13/h4-7,13H,8H2,1-3H3",2-methoxy-6-(3-methylbut-2-enyl)phenol,[C][C][=Branch2][Ring1][C][=C][C][C][=C][Branch1][O][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][O][C]
57339207,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)CO)CO)O)O,The molecule is a quadruply-charged organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'''-acetyl-6'''-hydroxyneomycin C.,357.0,-8.5,"InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+4/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1","[(1S,2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-azaniumyl-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxycyclohexyl]azanium",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][O][C@@H1][Branch2][=Branch1][=Branch1][C@H1][Branch2][Branch1][S][O][C@@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][Ring2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][Branch1][O][O][C@@H1][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][NH3+1][O][O][NH3+1][NH3+1][NH3+1][O][C][O][C][O][O][O]
24589,[Be+2].[F-].[F-],"The molecule is the fluoride salt of beryllium (+2 oxidation state). In the solid state it exists as a glass, with four-coordinate Be(2+) tetrahedral centres and two-coordinate fluoride centres. As a gas it adopts a linear triatomic structure and in the liquid state a fluctuating tetrahedral structure. In protein crystallography it is used as a mimic of phosphate. It is a beryllium molecular entity and a fluoride salt.",0.0,,InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2,beryllium;difluoride,[Be+2].[F-1].[F-1]
102502420,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=C)C=C)/C)/C)/C)/C)/C)C,"The molecule is an acyclic sesquarterpene that is 3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene carrying six methyl substituents at positions 7, 11, 15, 19, 23 and 27 (the all-E geoisomer). It has a role as a bacterial metabolite. It is a sesquarterpene and a polyene. It derives from a trans-beta-farnesene.",0.0,13.6,"InChI=1S/C35H56/c1-10-30(4)18-12-20-32(6)22-14-24-34(8)26-16-28-35(9)27-15-25-33(7)23-13-21-31(5)19-11-17-29(2)3/h10,17,20-21,24-25,28H,1,4,11-16,18-19,22-23,26-27H2,2-3,5-9H3/b31-21+,32-20+,33-25+,34-24+,35-28+","(6E,10E,14E,18E,22E)-7,11,15,19,23,27-hexamethyl-3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene",[C][C][=Branch2][Ring2][S][=C][C][C][/C][=Branch2][Ring2][Branch2][=C][/C][C][/C][=Branch2][Ring1][S][=C][/C][C][/C][=Branch2][Ring1][Branch2][=C][/C][C][/C][=Branch1][P][=C][/C][C][/C][=Branch1][#Branch2][=C][/C][C][C][=Branch1][C][=C][C][=C][/C][/C][/C][/C][/C][C]
439462,C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O,"The molecule is an N-glycosyl compound that consists of 5,6-diaminouracil in which one of the hydrogens on the 6-amino function is substituted by a 5-phospho-beta-D-ribosyl residue. It has a role as an Escherichia coli metabolite. It is a N-glycosyl compound, a ribose monophosphate and an aminouracil. It is a conjugate acid of a 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-).",213.0,-4.4,"InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1","[(2R,3S,4R,5R)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",[C][Branch2][Ring2][Ring2][C@@H1][C@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][N][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
11957475,C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl.Cl,"The molecule is a hydrochloride that is the monohydrochloride salt of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist and a prodrug. It contains a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).",26.7,,"InChI=1S/C25H27ClN2O.ClH/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21;/h1-13,18,24-25,29H,14-17,19H2;1H","3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol;hydrochloride",[C][C][N][Branch2][Ring1][#C][C][C][N][Ring1][=Branch1][C][C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl].[Cl]
154373,C1[C@H]([C@@H](C(=C1CO)CO)CCO)O,"The molecule is an alicyclic compound that is cyclopent-3-en-1-ol carrying additional hydroxymethyl substituents at positions 3 and 4 as well as a 2-hydroxyethyl substituent at position 2 (the 1R,2R-diastereomer). It has a role as a sedative and a plant metabolite. It is a tetrol, a primary allylic alcohol and an alicyclic compound.",80.9,-2.4,"InChI=1S/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h7,9-13H,1-5H2/t7-,9-/m1/s1","(1R,2R)-2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol",[C][C@H1][Branch1][P][C@@H1][Branch1][O][C][=Branch1][=Branch1][=C][Ring1][Branch1][C][O][C][O][C][C][O][O]
32329,CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2,"The molecule is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and dimethylamino groups, respectively. It has four possible diastereoisomers; the opioid analgesic drug tilidine is a racemate comprising the two trans diastereoisomers. It is an amino acid ester, a tertiary amino compound and an ethyl ester. It derives from an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate.",29.5,3.1,"InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3",ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate,[C][C][O][C][=Branch1][C][=O][C][Branch1][=N][C][C][C][=C][C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
5275227,CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C,"The molecule is a tetrahydroxyflavanone having the hydroxy groups at the 2'-, 4'-, 5- and 7-positions and a prenyl group at 8-position. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin. It is a conjugate acid of a leachianone G(1-).",107.0,4.0,"InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1","(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one",[C][C][=Branch2][Ring2][#Branch2][=C][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][C@H1][Branch1][Ring2][O][Ring1][N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C]
5461003,CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-],"The molecule is a linolenate that is the conjugate base of gamma-linolenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of a gamma-linolenic acid.",40.1,6.5,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-","(6Z,9Z,12Z)-octadeca-6,9,12-trienoate",
6223,CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O,"The molecule is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. It has a role as a mycotoxin, an immunosuppressive agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor, a proteasome inhibitor and an antifungal agent. It is an organic disulfide, a pyrazinoindole, an organic heterotetracyclic compound and a dipeptide.",132.0,-0.7,"InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1","(1R,7S,8S,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione",[C][N][C][=Branch1][C][=O][C@][C][C][=C][C][=C][C@@H1][Branch2][Ring1][=Branch1][C@H1][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C@][Ring1][#C][Branch1][Branch1][S][S][Ring1][=C][C][O][O]
21707971,CCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O,"The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytetracosanoic acid (also known as 2-hydroxylignoceric or cerebronic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 24:0. It derives from a tetracosanoate. It is a conjugate base of a cerebronic acid.",60.4,11.4,"InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)/p-1",2-hydroxytetracosanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
299,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,The molecule is an organochlorine compound with insecticidal activity. It has a role as a persistent organic pollutant and an insecticide. It is an organochlorine compound and a cyclic ketone.,17.1,3.9,"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20","1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.02,6.03,9.04,8]decan-5-one",[C][=Branch1][C][=O][C][Branch2][Ring2][P][C][Branch2][Ring2][N][C][Branch2][Ring2][#Branch1][C][Ring1][=Branch1][Branch2][Ring1][S][C][Branch2][Ring1][O][C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][Ring1][=Branch1][Branch1][=C][C][Branch1][#Branch1][C][Ring1][#Branch1][Ring1][Branch1][Cl][Branch1][C][Cl][Cl][Cl][Cl][Cl][Cl][Cl][Cl][Cl]
44322045,CCCCCCCCCCC/C=C\\CCCCC(=O)N,The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of petroselinic acid with ammonia. It derives from a petroselinic acid.,43.1,6.6,"InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H2,19,20)/b13-12-",(Z)-octadec-6-enamide,
11431811,C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.O.[Br-],The molecule is a hydrate that is the monohydrate form of tiotropium bromide. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.,117.0,,"InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11?,12-,13+,16-,17+;;","[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate",[C][N+1][Branch2][Ring2][#Branch2][C@@H1][C][C][Branch1][N][C][C@H1][Ring1][=Branch1][C@H1][C@@H1][Ring1][#Branch1][O][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C].[O].[Br-1]
16736470,C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C=C4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C)CC[C@]6([C@@]5(C[C@@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC,"The molecule is a steroid lactone isolated from Elaeodendron tangenala and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.",130.0,1.7,"InChI=1S/C32H44O10/c1-16-10-25(37-5)32(36)28(39-16)41-22-12-19-6-7-21-20(29(19,3)13-23(22)42-32)8-9-30(4)27(18-11-26(34)38-15-18)24(40-17(2)33)14-31(21,30)35/h11-12,16,20-25,27-28,35-36H,6-10,13-15H2,1-5H3/t16-,20+,21-,22-,23-,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1","[(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate",[C][C@@H1][C][C@H1][Branch2][=Branch1][Branch2][C@][Branch2][=Branch1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C][=C][C][C][C@@H1][C@@H1][Branch1][=C][C@][Ring1][=Branch1][Branch1][Branch2][C][C@H1][Ring1][#Branch2][O][Ring1][#C][C][C][C][C@][Branch2][Ring1][#C][C@@][Ring1][O][Branch2][Ring1][Branch2][C][C@@H1][Branch1][=C][C@@H1][Ring1][Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][O][C][O][O][C]
10428459,COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3OC)OC)OC)O,"The molecule is a monohydroxyflavone that is flavone with a hydroxy substituent at position 5 and methoxy groups at positions 7, 2', 4' and 5'. Isolated from Calliandra californica, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a monohydroxyflavone and a tetramethoxyflavone.",83.4,3.3,"InChI=1S/C19H18O7/c1-22-10-5-12(20)19-13(21)8-15(26-18(19)6-10)11-7-16(24-3)17(25-4)9-14(11)23-2/h5-9,20H,1-4H3","5-hydroxy-7-methoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one",[C][O][C][=C][C][=Branch2][Ring2][Ring1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][N][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][C][O]
20843347,CSCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,The molecule is a thia-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin. It derives from a propylglucosinolate. It is a conjugate base of a glucoiberverin.,228.0,-1.0,"InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1","[(Z)-[4-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate",[C][S][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][/S][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
46878548,C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)NC=O,"The molecule is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of N(alpha)-formyl-L-lysine. It is a glyco-amino acid, a fructosamine and a member of formamides.",176.0,-5.2,"InChI=1S/C13H24N2O8/c16-6-10(19)12(21)11(20)9(18)5-14-4-2-1-3-8(13(22)23)15-7-17/h7-8,10-12,14,16,19-21H,1-6H2,(H,15,17)(H,22,23)/t8-,10+,11+,12+/m0/s1","(2S)-2-formamido-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid",[C][Branch2][Ring1][#Branch1][C][C][N][C][C][=Branch1][C][=O][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=O]
20593234,C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)O,"The molecule is a carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the alpha-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester). It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carboxamide, a valine derivative, a valinamide fungicide and a benzothiazole fungicide.",120.0,2.8,"InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)/t8-,12+/m1/s1","[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid",[C][C@H1][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O]
131953102,CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](CO)O,"The molecule is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (R,R)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol.",143.0,4.4,"InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9-/t22-,23-/m1/s1","[(2R)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate",
136041715,C1[C@H]([C@@H]2[C@@H](C(=O)N1)[NH+]=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCC[NH3+])[NH3+])O,The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups. It has a role as an antimicrobial agent. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin F.,274.0,-5.5,"InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1","[(3S)-1-[[(2R,3R,4S,5R,6R)-2-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-3-ium-2-yl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-azaniumyl-1-oxohexan-3-yl]azanium",[C][C@H1][Branch2][Branch1][=N][C@@H1][C@@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][NH1+1][=C][Branch1][Ring2][N][Ring1][Branch2][N][C@H1][C@@H1][Branch2][Ring1][#Branch1][C@@H1][Branch2][Ring1][C][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][=Branch1][C][=O][N][O][N][C][=Branch1][C][=O][C][C@H1][Branch1][Branch1][C][C][C][NH3+1][NH3+1][O]
9548707,C[C@@H]1CCC[C@@H](CCC(CC1)C(C)C)C,The molecule is the fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups. It is a terpenoid fundamental parent and a sesquiterpene.,0.0,7.0,"InChI=1S/C15H30/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14+,15?","(1S,7R)-1,7-dimethyl-4-propan-2-ylcyclodecane",[C][C@@H1][C][C][C][C@@H1][Branch1][#C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch2][C][Branch1][C][C][C][C]
27982,C(CCl)P(=O)(O)O,The molecule is a phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom. It has a role as a plant growth regulator.,57.5,-1.0,"InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)",2-chloroethylphosphonic acid,[C][Branch1][Ring1][C][Cl][P][=Branch1][C][=O][Branch1][C][O][O]
124202389,CSCCCCCCC[C@@H](C(=O)O)NO,The molecule is an N-hydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxypentahomomethionine. It is a conjugate acid of a N-hydroxy-L-pentahomomethioninate.,94.9,-0.2,"InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/t9-/m0/s1",(2S)-2-(hydroxyamino)-9-methylsulfanylnonanoic acid,[C][S][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O]
72193815,CCCCCCCC/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z)-icosadienoyl-CoA.",400.0,2.5,"InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,20-21,28-30,34-36,40,51-52H,4-10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2E,11Z)-icosa-2,11-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
5280886,CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O,The molecule is the prostaglandin F that is the 11-epimer of prostaglandin F2alpha. It has a role as a human metabolite. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 11-epi-prostaglandin F2alpha(1-).,98.0,2.7,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1","(Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid",
138911104,CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)N,"The molecule is a tripeptide formed from L-serine, L-leucine and L-serine residues joined in sequence by peptide linkages. It derives from a L-serine and a L-leucine.",162.0,-4.7,"InChI=1S/C12H23N3O6/c1-6(2)3-8(14-10(18)7(13)4-16)11(19)15-9(5-17)12(20)21/h6-9,16-17H,3-5,13H2,1-2H3,(H,14,18)(H,15,19)(H,20,21)/t7-,8-,9-/m0/s1",(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid,[C][C][Branch1][C][C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N]
90657477,CC1=CC(=O)CC([C@]1(/C=C/C(=C/C=O)/C)O)(C)C,"The molecule is an enal that is (+)-abscisic aldehyde in which the double bonds at position 2 and 4 have trans-configuration. It is an enal, an apo carotenoid sesquiterpenoid, a member of cyclohexenones and an enone.",54.4,1.5,"InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1","(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal",[C][C][=C][C][=Branch1][C][=O][C][C][Branch1][S][C@][Ring1][#Branch1][Branch1][#Branch2][/C][=C][/C][=Branch1][Ring2][=C][/C][=O][/C][O][Branch1][C][C][C]
11597571,CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N,"The molecule is a racemate comprising equimolar amounts of (R)- and (S)-crizotinib. The active (R)-enantiomer acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer. It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an ent-crizotinib and a crizotinib.",78.0,3.7,"InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)","3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine",[C][C][Branch1][S][C][=C][Branch1][O][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][F][Cl][O][C][=C][Branch2][Ring1][#Branch2][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][C][N][C][C][Ring1][=Branch1][N]
73412,C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O,"The molecule is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer). It has a role as an antioxidant and a plant metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from a hydride of an ursane.",118.0,4.4,"InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1","(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid",[C][C@@H1][C][C][C@@][Branch2][Branch1][=C][C][C][C@@][Branch2][Branch1][#Branch1][C][=Branch2][Ring2][#Branch2][=C][C][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][#Branch2][C@@H1][C@@][Ring1][=Branch1][Branch2][Ring1][C][C][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@@][Ring1][=Branch1][Branch1][C][C][C][O][O][O][C][O][C][C@@H1][Ring2][Ring1][#Branch2][C@H1][Ring2][Ring1][=C][C][C][C][=Branch1][C][=O][O]
6439463,CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\SC7=CC=CC=C7N6C)(C)C)(C)C)/SC8=CC=CC=C18.[I-].[I-].[I-].[I-],The molecule is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a ToTo-1(4+).,64.8,,"InChI=1S/C49H58N6S2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4","3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium;tetraiodide",
39186,CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC,"The molecule is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. It has a role as a calcium channel blocker, a vasodilator agent and an antihypertensive agent. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.",84.4,3.1,"InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1","[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate",[C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring1][Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][O][=O][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C]
52921892,CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O,"The molecule is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has R-configuration. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 15(R)-HEPE(1-). It is an enantiomer of a 15(S)-HEPE.",57.5,4.5,"InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m1/s1","(5Z,8Z,11Z,13E,15R,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid",
70678946,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O)O,"The molecule is a linear amino tetrasaccharide composed of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-galactosamine units joined by sequential (1->3)-, (1->4)- and (1->4)-linkages. It has a role as an epitope.",366.0,-8.5,"InChI=1S/C28H48N2O21/c1-7(35)29-13-18(40)22(11(5-33)45-25(13)44)49-27-20(42)19(41)23(12(6-34)48-27)50-28-21(43)24(16(38)10(4-32)47-28)51-26-14(30-8(2)36)17(39)15(37)9(3-31)46-26/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-,21-,22-,23+,24+,25-,26+,27+,28-/m1/s1","N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch1][=Branch1][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@@H1][C@@H1][Branch2][Ring2][O][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][O][O]
134160289,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC2=CC=CC=C2)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,"The molecule is a glycophytoceramide having an 6-O-(3-phenylpropanoyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen; a C6""-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.",175.0,18.0,"InChI=1S/C59H107NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-53(62)60-50(55(64)51(61)43-39-34-32-30-28-16-14-12-10-8-6-4-2)47-69-59-58(67)57(66)56(65)52(70-59)48-68-54(63)46-45-49-41-37-36-38-42-49/h36-38,41-42,50-52,55-59,61,64-67H,3-35,39-40,43-48H2,1-2H3,(H,60,62)/t50-,51+,52+,55-,56-,57-,58+,59-/m0/s1","[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylpropanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch2][C][O][C@@H1][C@@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][O][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
91847674,C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O,The molecule is a glycosyl alditol that is D-mannitol in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It derives from a D-mannitol and an alpha-D-mannose.,201.0,-5.2,"InChI=1S/C12H24O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+/m1/s1","(2R,3R,4S,5R)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,6-pentol",[C][Branch2][Ring2][O][C@@H1][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@@H1][Branch2][Ring1][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O][O][O][O]
5460064,C(C(=O)C(=O)[O-])P(=O)([O-])[O-],The molecule is a triply-charged monocarboxylic acid anion obtained by deprotonation of the carboxy and phospho groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(2-). It is a conjugate base of a 3-phosphonatopyruvate(2-).,120.0,-1.6,"InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3",2-oxo-3-phosphonatopropanoate,[C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
24892804,C(CC[C@@](CC(=O)O)(C(=O)O)O)CC(=O)O,"The molecule is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 4-carboxybutyl substituents with R-configuration at the chiral centre. It is a conjugate acid of a (2R)-trihomocitrate(3-).",132.0,-0.9,"InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/t9-/m1/s1","(2R)-2-hydroxyhexane-1,2,6-tricarboxylic acid",[C][Branch2][Ring1][Ring2][C][C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C][=Branch1][C][=O][O]
83133,C1=CC=C2C=C(C=CC2=C1)OP(=O)(O)O,The molecule is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 2-naphthol. It is a substrate for phosphatase. It has a role as a chromogenic compound. It derives from a 2-naphthol.,66.8,1.8,"InChI=1S/C10H9O4P/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)",naphthalen-2-yl dihydrogen phosphate,[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
68934,C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O,"The molecule is a 2',3'-cyclic pyrimidine nucleotide in which cytidine is the parent nucleoside. It has a role as an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a conjugate acid of a 2',3'-cyclic CMP(1-).",144.0,-3.3,"InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1","1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-4-aminopyrimidin-2-one",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C@H1][C@H1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][Ring2][O][Ring1][#Branch2][O]
9924495,C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4,"The molecule is a member of the class of bipyridines that is 2,3'-bipyridin-6'-one substituted at positions 1' and 5' by phenyl and 2-cyanophenyl groups respectively. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It is a pyridone, a nitrile and a member of bipyridines. It derives from a benzonitrile.",57.0,3.4,"InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H",2-(2-oxo-1-phenyl-5-pyridin-2-ylpyridin-3-yl)benzonitrile,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1]
6919029,C[NH+](C)C[C@@H]1CCCC[C@]1(C2=CC(=CC=C2)OC)O,"The molecule is an organic cation obtained by protonation of the tertiary amino group of (S,S)-tramadol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-tramadol. It is an enantiomer of a (R,R)-tramadol(1+).",33.9,3.2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m0/s1","[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium",[C][NH1+1][Branch1][C][C][C][C@@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][=N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][O]
56927826,C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N,The molecule is a quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADPHX; major species at pH 7.3. It is a conjugate base of a (R)-NADPHX.,396.0,-7.8,"InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3S,4R,5R)-5-[(2R)-5-carbamoyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C][C][=Branch2][#Branch1][=Branch1][=C][N][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][=Branch1][Branch2][C@@H1][Branch2][=Branch1][Ring1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O][C][=Branch1][C][=O][N]
91860861,C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O)O)O,"The molecule is a branched mannopentaose consisting of three alpha-D-mannopyranosyl residues joined in sequence by (1->2) linkages, in which the hydroxy group at position 6 of the mannose at the reducing end has been by an alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl group.",427.0,-10.1,"InChI=1S/C30H52O26/c31-1-6-11(34)16(39)21(44)27(51-6)49-5-10-14(37)18(41)22(45)28(54-10)48-4-9-15(38)19(42)24(26(47)50-9)55-30-25(20(43)13(36)8(3-33)53-30)56-29-23(46)17(40)12(35)7(2-32)52-29/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-/m1/s1","(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6S)-6-[[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][Branch2][P][C@@H1][C@H1][Branch2][Branch2][O][C@@H1][Branch2][Branch2][=Branch1][C@@H1][Branch2][#Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][#Branch1][Ring1][C@@H1][Branch2][=Branch1][=C][C@@H1][Branch2][=Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Branch1][O][C@@H1][Branch2][Branch1][=Branch1][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O][O][O][O][O]
86289382,C(C(=O)[C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-],The molecule is an organophosphate oxoanion that is a dianionic form of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an alpha-amino-acid anion and an organophosphate oxoanion. It is a conjugate acid of a (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-).,157.0,-4.7,"InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1",(2S)-2-azaniumyl-3-oxo-4-phosphonatooxybutanoate,[C][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
25164046,[B-]1(N2C(=CC=C2/C=C/C3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C=C5[N+]1=C(C=C5)C6=CC=CN6)(F)F,"The molecule is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.",126.0,,"InChI=1S/C33H32BF2N5O6/c35-34(36)39-24(11-12-25(39)21-26-13-16-29(40(26)34)28-5-4-20-37-28)10-7-23-8-14-27(15-9-23)46-22-30(42)38-19-3-1-2-6-33(45)47-41-31(43)17-18-32(41)44/h4-5,7-16,20-21,37H,1-3,6,17-19,22H2,(H,38,42)/b10-7+","(2,5-dioxopyrrolidin-1-yl) 6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoate",[B-1][Branch2][=Branch1][#Branch1][N][C][=Branch2][Ring2][=C][=C][C][=C][Ring1][Branch1][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][N+1][Ring2][Ring2][Branch1][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=C][N][Ring1][Branch1][Branch1][C][F][F]
442668,COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O,"The molecule is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2', a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a methoxyisoflavone. It derives from an isoflavone.",74.2,2.6,"InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3","7-(2-hydroxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one",[C][O][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][O][C][=C][Branch1][Branch1][C][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
15950376,CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)[18F],"The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by 3-((18)F)fluoro-4-(methylamino)phenyl and hydroxy groups at positions 3 and 6 respectively. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is a (18)F radiopharmaceutical, a member of benzothiazoles, an aromatic amine and a secondary amino compound.",73.4,3.8,"InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3/i15-1","2-[3-(18F)fluoranyl-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol",[C][N][C][=C][Branch2][Ring1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][18F]
16070027,B(BO)O,The molecule is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4).,40.5,,InChI=1S/B2H4O2/c3-1-2-4/h1-4H,hydroxyboranylborinic acid,[B][Branch1][Ring1][B][O][O]
21584050,C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-],"The molecule is the organophosphate oxoanion formed by loss of 2 protons from each of the phosphate groups of 1D-myo-inositol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a myo-inositol hexakisphosphate.",435.0,-11.3,"InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12","(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate",[C][Branch2][Branch1][S][C][Branch2][Branch1][Ring1][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][=Branch2][C][Branch1][=N][C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
82229,C[C@@]12CC[C@@H](C1)C(C2=O)(C)C,"The molecule is a fenchone that has (1R,4S)-stereochemistry. It is a constituent of the essential oils obtained from fennel. It has a role as a plant metabolite. It is an enantiomer of a (1S,4R)-fenchone.",17.1,2.3,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1","(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one",[C][C@@][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][Branch1][C][Ring1][#Branch1][=O][Branch1][C][C][C]
100929735,CC1=C(CC[C@]2([C@H]1CCC3=CC(=C(C=C32)OC)C(C)C)C)C(=O)O,"The molecule is a tricyclic diterpenoid having formula C21H28O2, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether and an alpha,beta-unsaturated monocarboxylic acid.",46.5,4.8,"InChI=1S/C21H28O3/c1-12(2)16-10-14-6-7-17-13(3)15(20(22)23)8-9-21(17,4)18(14)11-19(16)24-5/h10-12,17H,6-9H2,1-5H3,(H,22,23)/t17-,21-/m0/s1","(4aS,10aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid",[C][C][=C][Branch2][Ring2][C][C][C][C@][Branch2][Ring1][O][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][N][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
91825621,C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC(=O)[C@@H](CC(C)C)[NH2+]C)CC(=O)N)O)C(=O)[O-])O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)[NH3+])Cl)CO)O)O)(C)[NH3+])O,The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the three amino functions of chloroeremomycin; major species at pH 7.3. It is a conjugate acid of a chloroeremomycin.,586.0,-2.2,"InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p+2/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1","(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-[(2R,4S,5R,6S)-4-azaniumyl-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6S)-4-azaniumyl-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylazaniumyl)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate",[C][C@H1][C@@H1][Branch2][#C][=Branch1][C@@][Branch2][=C][=C][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=N][S][C@@H1][Branch2][=N][O][C@H1][Branch2][=N][Branch1][O][C@H1][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][O][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch2][=Branch2][S][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch2][P][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=C][Branch2][#Branch1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][S][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch1][C@@H1][Branch2][Ring1][C][C][=C][C][=Branch1][N][=C][Branch1][Branch1][O][Ring2][Branch1][=Branch1][C][=C][Ring1][#Branch1][Cl][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][NH2+1][C][C][C][=Branch1][C][=O][N][O][C][=Branch1][C][=O][O-1][O][C@H1][C][C@][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][Branch1][C][C][NH3+1][Cl][C][O][O][O][Branch1][C][C][NH3+1][O]
24778937,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\CCCCCCCC,"The molecule is a phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an oleic acid.",111.0,13.1,"InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,27,29,42H,6-19,24-26,28,30-41H2,1-5H3/b22-20-,23-21-,29-27-/t42-/m1/s1","[(2R)-2-[(6Z,9Z)-octadeca-6,9-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
56932132,CCC(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3,"The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-oxo-2-{(4-propanamidophenyl)[(thiophen-3-yl)methyl]amino}ethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a dicarboxylic acid diamide, a secondary carboxamide, a tertiary carboxamide and a member of thiophenes.",108.0,3.1,"InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)",N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide,[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=Branch2]
9543207,C1=CC=C2C(=C1)C(=C(S2)/C=C/C(=O)C(=O)O)O,The molecule is a 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group. It is a 2-oxo monocarboxylic acid and a member of 1-benzothiophenes. It is a conjugate acid of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.,103.0,2.5,"InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5+",(E)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch2][Ring1][C][=C][Branch1][Ring2][S][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O][O]
2537,CC1(C2CCC1(C(=O)C2)C)C,The molecule is a cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid. It has a role as a plant metabolite. It is a bornane monoterpenoid and a cyclic monoterpene ketone.,17.1,2.2,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3","1,7,7-trimethylbicyclo[2.2.1]heptan-2-one",[C][C][Branch1][P][C][C][C][C][Ring1][Branch1][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C]
134820072,CCC/C(=C/C(=O)N[C@@H](CCC(=O)N)C(=O)[O-])/C,The molecule is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine.,112.0,1.4,"InChI=1S/C12H20N2O4/c1-3-4-8(2)7-11(16)14-9(12(17)18)5-6-10(13)15/h7,9H,3-6H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-1/b8-7+/t9-/m0/s1",(2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate,[C][C][C][/C][=Branch2][Ring1][=Branch1][=C][/C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O-1][/C]
445896,C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N,"The molecule is a secondary carboxamide resulting from the formal condensation of the amino group of (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol with the carboxy group of dichloroacetic acid. It is an intermediate used in the biosynthesis pathway of the antibiotic, chloramphenicol. It has a role as a prodrug. It is a secondary carboxamide, a diol, a substituted aniline and an organochlorine compound.",95.6,-0.3,"InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1","N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide",[C][=C][C][=Branch2][Ring1][=Branch2][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][O][N]
440217,CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O,The molecule is a L-cysteine derivative. It has a role as a mouse metabolite. It is a conjugate acid of a N-[(R)-pantothenoyl]-L-cysteinate.,137.0,-1.4,"InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1","(2R)-2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid",[C][C][Branch1][C][C][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O][O]
90659865,COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC,"The molecule is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-sinapic acid. It has a role as a plant metabolite. It is a secondary amino compound, a polyphenol, an aromatic ether, an enamide and a secondary carboxamide. It derives from a spermidine and a trans-sinapic acid. It is a conjugate base of a N(1),N(8)-bis(sinapoyl)-spermidine(1+).",148.0,2.8,"InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/b10-8+,11-9+","(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide",[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][O][C]
69413,C(C#N)NCC#N,"The molecule is a secondary amino compound that is ammonia in which two of the hydrogens are substituted by cyanomethyl groups. It is a dinitrile, a secondary amino compound and an aliphatic nitrile. It derives from an acetonitrile.",59.6,-0.6,"InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2",2-(cyanomethylamino)acetonitrile,[C][Branch1][Ring1][C][#N][N][C][C][#N]
51041530,CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC,"The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of isochromenes and a member of catechols.",123.0,2.2,"InChI=1S/C22H26O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h7-8,16,23-25H,5-6,9-10H2,1-4H3/t16-,22-/m1/s1","[(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate",[C][C][C][C][=C][C][=C][Branch1][Branch1][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][Branch2][C@@H1][Branch1][Ring2][C][Ring1][=Branch2][O][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][O][O][C]
3339,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,"The molecule is a chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring. It has a role as an antilipemic drug, an environmental contaminant and a xenobiotic. It is a chlorobenzophenone, a member of monochlorobenzenes, an aromatic ether and an isopropyl ester. It derives from a benzophenone.",52.6,5.2,"InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3",propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl]
25203706,CC1=CC2=C(C(=C1)[O-])C(=O)C3=C(C2=O)C=C(C=C3OC)O,The molecule is the conjugate base of questin arising from selective deprotonation of the 2-hydroxy group. It is a conjugate base of a questin.,86.7,3.1,"InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3/p-1","6-hydroxy-8-methoxy-3-methyl-9,10-dioxoanthracen-1-olate",[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O-1][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][Branch1][#Branch1][C][=C][Ring1][Branch2][O][C][O]
3036388,C(=C\\O)\\O,The molecule is a diol that is ethene substituted at positions 1 and 2 by hydroxy groups (the Z-geoisomer). It is an enol and a diol. It derives from an ethene. It is a tautomer of a glycolaldehyde.,40.5,-0.2,InChI=1S/C2H4O2/c3-1-2-4/h1-4H/b2-1-,"(Z)-ethene-1,2-diol",
181671,CC(=O)NC1=CC=CC=C1OS(=O)(=O)O,"The molecule is an aromatic amide that is 2-aminophenol in which one of the amino hydrogens has been replaced by an acetyl group and the phenolic hydrogen replaced by a sulfo group. It is an aryl sulfate, a member of acetamides and an aromatic amide. It derives from a 2-aminophenol. It is a conjugate acid of a 2-acetamidophenol sulfate(1-).",101.0,0.2,"InChI=1S/C8H9NO5S/c1-6(10)9-7-4-2-3-5-8(7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)",(2-acetamidophenyl) hydrogen sulfate,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
135398667,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)O)O,"The molecule is a deoxyinosine phosphate compound having a diphosphate group at the 5'-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-diphosphate(3-).",202.0,-3.9,"InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1","[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate",[C][C@@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring1][Ring1][O][C@H1][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][C][Ring1][=Branch1][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
5280534,CCCCC/C=C\\C/C=C\\C=C\\C=C\\C[C@@H]1[C@H](O1)CCC(=O)O,"The molecule is a leukotriene whose structure comprises leukotriene A4 having a (4R,5R)-epoxy group. It is a leukotriene, an epoxy fatty acid and a polyunsaturated fatty acid. It derives from a leukotriene A4.",49.8,5.5,"InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1","3-[(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenyl]oxiran-2-yl]propanoic acid",
86289841,C[C@H](CCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid that is (20R)-20-hydroxyhenicosanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (20R)-20-hydroxyhenicosanoic acid.",77.8,6.8,"InChI=1S/C21H42O4/c1-19(22)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(23)18-21(24)25/h19-20,22-23H,2-18H2,1H3,(H,24,25)/t19-,20-/m1/s1","(3R,20R)-3,20-dihydroxyhenicosanoic acid",[C][C@H1][Branch2][Ring1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O]
25246222,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)[O-])[NH3+])O)O)N,The molecule is zwitterionic form of S-adenosyl-L-homocysteine arising from migration of a proton from the carboxy group to the alpha-amino group; major species at pH 7.3. It is a tautomer of a S-adenosyl-L-homocysteine.,212.0,-2.9,"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1","(2S)-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-azaniumylbutanoate",[C][=N][C][=Branch2][Ring2][=N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][S][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O][O][N]
53262379,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)CO)O)O,The molecule is an amino tetrasaccharide in which an N-acetylglucosamine residue is linked beta(1->6) to the residue at the reducing end of a linear chain of two galactose residues and an N-acetylglucosamine residue. It is an amino tetrasaccharide and a galactosamine oligosaccharide.,366.0,-8.5,"InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)15(36)9(3-31)47-26(13)45-6-12-17(38)24(14(25(44)46-12)30-8(2)35)51-28-22(43)20(41)23(11(5-33)49-28)50-27-21(42)19(40)16(37)10(4-32)48-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24-,25+,26-,27-,28+/m1/s1","N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch1][Branch2][C@@H1][Branch2][#Branch1][Ring1][C@H1][Branch2][=Branch1][=N][O][C@H1][Ring1][=Branch1][O][C][C@@H1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][C][O][O][O]
90657728,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC4=CC=CC=C4)O,The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-phenylpropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-phenylpropanoyl-CoA.,400.0,-4.1,"InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-phenylpropanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
91855269,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O,"The molecule is a branched trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted to the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively. It derives from an alpha-(1->3)-galactobiose and an alpha-L-fucose.",248.0,-5.3,"InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16-,17-,18+/m0/s1","(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Branch1][C@@H1][Branch2][Ring2][S][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@@H1][Ring1][=Branch1][O][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O]
441921,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O,"The molecule is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent and a nephroprotective agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.",298.0,1.6,"InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1","(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@@H1][Branch2][#Branch2][C][C@H1][Branch2][=Branch2][=N][C@H1][Branch2][=Branch2][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch2][O][C@@H1][Branch2][Branch2][=Branch1][C@H1][Branch2][#Branch1][S][O][C@H1][Ring1][=Branch1][O][C@H1][C][C@@][Branch2][#Branch1][Ring2][C@H1][Branch2][Branch1][Branch2][C][C@H1][Branch2][Branch1][C][C@H1][C@][Ring1][=Branch1][Branch2][Ring2][#Branch2][C][C][C@@H1][Ring1][Branch1][C@][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][O][C@@][Branch2][Ring1][Ring2][C@@H1][Ring2][Ring2][Ring1][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][O][Branch1][C][C][C][C][C][C][O][O][O][O][O][O]
24779048,CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,The molecule is a phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as icosanoyl and arachidonoyl respectively. It is a phosphatidylcholine 40:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.,111.0,14.8,"InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,33,35,46H,6-14,16,18-20,22,24-26,28,30-32,34,36-45H2,1-5H3/b17-15-,23-21-,29-27-,35-33-/t46-/m1/s1","[(2R)-3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
10569,CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C,"The molecule is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has a role as a plant metabolite. It is an abietane diterpenoid and a monocarboxylic acid. It is a conjugate acid of an abietate.",37.3,4.8,"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1","(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid",[C][C][Branch1][C][C][C][=C][C][=C][C][C@@H1][C@@][Branch1][Branch2][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch2][Branch1][#C][C][C][C][C@@][Ring1][=Branch2][Branch1][C][C][C][=Branch1][C][=O][O][C]
5281034,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C,"The molecule is a 3-oxo-5alpha- steroid that is 4,5alpha-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17alpha position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects. It has a role as an anabolic agent, an androgen and an anti-anaemic agent. It is a 17beta-hydroxy steroid, an enone, a tertiary alcohol, an enol, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid.",57.5,4.4,"InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1","(2Z,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",[C][C@][C][C][C@H1][C@H1][Branch1][=N][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][=Branch2][Branch1][C][C][O][C][C][C@@H1][C@@][Ring1][N][Branch1][=C][C][/C][=Branch1][Ring1][=C][/O][/C][=Branch1][C][=O][C][Ring1][=Branch2][C]
122198284,CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH2+]C)O)O,The molecule is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the secondary amino group of desmethylanhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a desmethylanhydrotetracycline.,178.0,2.0,"InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-25,28,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1","(4S,4aS,12aR)-2-carbamoyl-10,11,12a-trihydroxy-6-methyl-4-(methylazaniumyl)-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate",[C][C][=C][C][=C][C][=C][Branch2][Ring2][#C][C][Ring1][=Branch1][=C][Branch2][Ring2][#Branch1][C][=C][Ring1][#Branch2][C][C@H1][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][#C][=C][Branch1][O][C@][Ring1][#Branch1][Branch1][Branch1][C][Ring1][O][=O][O][O-1][C][=Branch1][C][=O][N][NH2+1][C][O][O]
15606394,CN(C/C=C/C(=O)NC1=C(C=C2N=CN=C(C2=C1)NC3=CC(=C(C=C3)F)Cl)O[C@@H]4COCC4)C.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O,The molecule is a maleate salt obtained by combining afatinib with two molar equivalents of maleic acid. Used for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It contains an afatinib.,238.0,,"InChI=1S/C24H25ClFN5O3.2C4H4O4/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15;2*5-3(6)1-2-4(7)8/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29);2*1-2H,(H,5,6)(H,7,8)/b4-3+;2*2-1-/t16-;;/m0../s1",(Z)-but-2-enedioic acid;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide,
94388,CC1(C2=CC=CC=C2N=C1SC3=CC=CC=C3[N+](=O)[O-])Br,"The molecule is a bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group. It is used particularly for the selective cleavage of tryptophanyl peptide bonds (cleavage occurs at peptide bonds after amino acids with available C(gamma)=C(delta) double bonds such as tryptophan, tyrosine, and histidine). It has a role as a reagent. It is an aryl sulfide, a C-nitro compound and a bromoindole.",83.5,4.4,"InChI=1S/C15H11BrN2O2S/c1-15(16)10-6-2-3-7-11(10)17-14(15)21-13-9-5-4-8-12(13)18(19)20/h2-9H,1H3",3-bromo-3-methyl-2-(2-nitrophenyl)sulfanylindole,[C][C][Branch2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][Br]
70698249,CCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\\C)/CCCCCCCCCCC)O)O,The molecule is a glucosylceramide found in Penicillium commune. It has a role as a Penicillium metabolite. It is a beta-D-glucoside and a beta-D-glucosylceramide.,169.0,11.0,"InChI=1S/C43H79NO9/c1-4-6-8-10-12-14-15-16-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-17-13-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1","(E,2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-4,8-dien-2-yl]hexadec-3-enamide",
126843450,C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O,"The molecule is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl and alpha-D-glucosyl residues linked sequentially (1->4). It is an alpha-D-glucoside and a tetrasaccharide derivative.",380.0,-10.4,"InChI=1S/C29H51NO22/c30-4-2-1-3-5-45-26-18(40)14(36)21(10(7-32)47-26)49-28-19(41)15(37)22(11(8-33)48-28)50-29-20(42)16(38)23(24(52-29)25(43)44)51-27-17(39)13(35)12(34)9(6-31)46-27/h9-24,26-29,31-42H,1-8,30H2,(H,43,44)/t9-,10-,11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,26+,27-,28+,29-/m1/s1","(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid",[C][Branch1][Ring2][C][C][N][C][C][O][C@@H1][C@@H1][Branch2][#Branch1][Branch2][C@H1][Branch2][#Branch1][Ring1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch1][P][C@H1][Branch2][Branch1][N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O][O]
568,C1=CC=C2C(=C1)C3=CC=CC=C3O2,"The molecule is a mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a xenobiotic. It is a member of dibenzofurans, a polycyclic heteroarene and a mancude organic heterotricyclic parent.",13.1,4.1,InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H,dibenzofuran,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
104972,CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,"The molecule is a secondary amino compound that is 3,4-dimethoxyphenylethylamine in which one of the hydrogens attached to the nitrogen has been replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is an aromatic ether, a nitrile, a polyether and a secondary amino compound.",72.7,3.3,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3","2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propan-2-ylpentanenitrile",[C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][C][C][N][C][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][Branch1][Ring1][C][#N][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C]
213039,CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N,"The molecule is an N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. It has a role as a HIV protease inhibitor and an antiviral drug. It is a furofuran, a carbamate ester and a sulfonamide.",149.0,2.9,"InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1","[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate",[C][C][Branch1][C][C][C][N][Branch2][Ring2][Branch1][C][C@H1][Branch2][Ring1][#C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@@H1][C@H1][Ring1][Branch1][C][C][O][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]
86289599,C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@@H](C4)O)C)C,"The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid.",77.4,5.3,"InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,22+,23+,24-/m1/s1","(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate",[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][N][C][C][C@H1][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][C@@][Ring1][#Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
91666328,C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)OC(=O)C)OC(=O)C4=CC=CC=C4,"The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.",89.9,4.7,"InChI=1S/C29H36O6/c1-16-12-13-21-22(28(21,5)6)14-17(2)26(32)29(35-27(33)20-10-8-7-9-11-20)15-18(3)24(31)23(29)25(16)34-19(4)30/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23+,24-,25-,29+/m0/s1","[(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate",
91826550,C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O)O,The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-beta-L-rhamnose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-beta-L-rhamnose.,277.0,-5.9,"InChI=1S/C16H26N2O16P2/c1-5-3-18(16(25)17-13(5)24)14-11(22)9(20)7(32-14)4-30-35(26,27)34-36(28,29)33-15-12(23)10(21)8(19)6(2)31-15/h3,6-12,14-15,19-23H,4H2,1-2H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t6-,7+,8-,9+,10+,11+,12+,14+,15+/m0/s1","[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate",[C][C@H1][C@@H1][Branch2][=Branch1][Ring1][C@H1][Branch2][Branch1][=C][C@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][O][C@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][O][O][O][O]
20984,CC(C)(CC(=O)O)CC(=O)O,"The molecule is an alpha,omega-dicarboxylic acid that is glutaric acid substituted by two methyl groups at the C-3 position. It has a role as a metabolite. It derives from a glutaric acid.",74.6,0.4,"InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)","3,3-dimethylpentanedioic acid",[C][C][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
12309449,CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)C,"The molecule is a sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the R,R stereoisomer). It has a role as an apoptosis inducer and a plant metabolite. It is a monocyclic hydrocarbon, a cyclic olefin and a sesquiterpene.",0.0,5.3,"InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m1/s1","(3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene",[C][C][Branch1][C][C][C][=C][C@@H1][Branch1][=N][C@@][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][=Branch1][C][=C][C]
184900,CCC(=O)C1C(=O)CC(CC1=O)C(=O)O,"The molecule is a 4-oxo monocarboxylic acid that is cyclohexanecarboxylic acid which is substituted by oxo groups at positions 3 and 5, and by a propanoyl group at position 4. A plant growth regulator, it is used (commonly as the corresponding calcium salt, known as prohexadione-calcium) as an anti-lodging agent in small-grain cereals. It has a role as an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a 4-oxo monocarboxylic acid and a beta-triketone. It is a conjugate acid of a prohexadione(2-).",88.5,-0.4,"InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,9H,2-4H2,1H3,(H,14,15)","3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid",[C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][O]
86289655,C[C@H](CCCC/C=C/C(=O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-non-2-enoic acid in which the hydrogen at the 8 pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.",57.5,1.5,"InChI=1S/C9H16O3/c1-8(10)6-4-2-3-5-7-9(11)12/h5,7-8,10H,2-4,6H2,1H3,(H,11,12)/b7-5+/t8-/m1/s1","(E,8R)-8-hydroxynon-2-enoic acid",[C][C@H1][Branch1][N][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O]
5372065,CC(C)CNC(=O)/C=C/CCCCC1=CC2=C(C=C1)OCO2,"The molecule is an enamide that is (2E)-N-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in Piper sarmentosum. It has a role as a metabolite, an apoptosis inducer and a plant metabolite. It is an alkaloid, a member of benzodioxoles, an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.",47.6,4.6,"InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20)/b8-6+","(E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1]
25244523,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a octaprenyl group at the 3-position. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoate.",77.8,15.7,"InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+","3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzoic acid",[C][C][=Branch2][=Branch1][S][=C][C][C][/C][=Branch2][=Branch1][Branch2][=C][/C][C][/C][=Branch2][Branch1][S][=C][/C][C][/C][=Branch2][Branch1][Branch2][=C][/C][C][/C][=Branch2][Ring2][S][=C][/C][C][/C][=Branch2][Ring2][Branch2][=C][/C][C][/C][=Branch2][Ring1][S][=C][/C][C][/C][=Branch2][Ring1][Branch2][=C][/C][C][=C][Branch1][P][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][/C][/C][/C][/C][/C][/C][/C][C]
52924172,CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as pentadecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 37:0. It derives from a docosanoic acid and a pentadecanoic acid.",134.0,13.0,"InChI=1S/C42H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h40H,3-39,43H2,1-2H3,(H,46,47)/t40-/m1/s1",[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
23844017,C=C(C(=O)O)OC1=CC=CC(=C1)C(=O)O,"The molecule is a dicarboxylic acid that is benzoic acid in which the hydrogen at position 3 is replaced by a (1-carboxyvinyl)oxy group. It is a member of benzoic acids, a dicarboxylic acid, an aromatic ether and an enol ether. It derives from an acrylic acid. It is a conjugate acid of a 3-[(1-carboxylatovinyl)oxy]benzoate(2-).",83.8,1.6,"InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)",3-(1-carboxyethenoxy)benzoic acid,[C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
5288725,C[C@@H](C(=O)O)NC,The molecule is a methyl-L-alanine in which one of the the amino hydrogen of L-alanine is replaced by a methyl group. It is a tautomer of a N-methyl-L-alanine zwitterion.,49.3,-2.5,"InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1",(2S)-2-(methylamino)propanoic acid,[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C]
9548906,C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C,"The molecule is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2R,3R,4S,5S stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of benzodioxoles, a dimethoxybenzene, a lignan and a member of oxolanes.",46.2,4.3,"InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20-,21+/m0/s1","5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole",[C][C@@H1][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring1][Ring2][O][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][C]
53359574,C[C@H]1CC2=CC(=C(C=C2C(=O)[C@@H]1C)O)OC,"The molecule is a lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3S-stereoisomer). It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a member of tetralins, a lignan and a member of guaiacols.",46.5,2.6,"InChI=1S/C13H16O3/c1-7-4-9-5-12(16-3)11(14)6-10(9)13(15)8(7)2/h5-8,14H,4H2,1-3H3/t7-,8+/m0/s1","(2R,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one",[C][C@H1][C][C][=C][C][=Branch1][P][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][O][C][O][O][C]
70678771,CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)O)OC(=O)C,"The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-(acetoxy)undecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.",134.0,11.4,"InChI=1S/C37H56O8/c1-4-16-33(44-27(3)38)20-14-11-7-9-13-19-29-24-32(41)26-35(42)36(29)37(43)45-34(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-31(40)23-28/h22-26,33-34,39-42H,4-21H2,1-3H3/t33-,34-/m1/s1","[(4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl] 2-[(8R)-8-acetyloxyundecyl]-4,6-dihydroxybenzoate",[C][C][C][C@H1][Branch2][Branch1][Branch2][C][C][C][C][C][C][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O][C@H1][Branch1][Ring2][C][C][C][C][C][C][C][C][C][C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O][C][=Branch1][C][=O][C]
442615,C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O,The molecule is a C-glycosyl compound that is luteolin substituted by beta-D-glucopyranosyl moieties at positions 6 and 8 respectively. It is a C-glycosyl compound and a tetrahydroxyflavone. It derives from a luteolin.,288.0,-2.6,"InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one",[C][=C][C][=Branch2][#Branch1][C][=C][Branch2][=Branch1][=N][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Branch1][=N][C][=Branch2][Ring2][Ring2][=C][Branch2][Ring1][#C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O]
54584203,C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,"The molecule is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.",450.0,-0.9,"InChI=1S/C58H92O28/c1-53(2)14-15-58(52(76)86-49-40(72)37(69)35(67)27(19-60)80-49)23(16-53)22-8-9-29-55(5)12-11-31(54(3,4)28(55)10-13-56(29,6)57(22,7)17-30(58)63)81-51-45(85-48-39(71)36(68)34(66)26(18-59)79-48)42(41(73)43(83-51)46(74)75)82-50-44(33(65)25(62)21-78-50)84-47-38(70)32(64)24(61)20-77-47/h8,23-45,47-51,59-73H,9-21H2,1-7H3,(H,74,75)/t23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,47-,48-,49-,50-,51+,55-,56+,57+,58+/m0/s1","(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid",[C][C@][C][C][C@@H1][Branch2][#Branch1][C][C][Branch2][=Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C@@][Branch2][Branch1][S][C@@H1][Ring1][#Branch2][C][C][=C][C@][Ring1][=Branch1][Branch2][Branch1][Ring1][C][C@H1][Branch2][Ring2][=N][C@@][Branch1][S][C@H1][Ring1][=Branch1][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][C][Branch1][C][C][C][O][C@H1][C@@H1][Branch2][Branch1][=Branch1][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][C@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O][O][C@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
12398,CCCCCCCCCCCCCCCCC,The molecule is a straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa. It has a role as a plant metabolite and a volatile oil component.,0.0,8.8,"InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3",heptadecane,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
5281605,C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O,"The molecule is a trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7. It has a role as an antioxidant, a hormone antagonist, a prostaglandin antagonist, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a radical scavenger, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an anti-inflammatory agent and a plant metabolite. It is a conjugate acid of a baicalein(1-).",87.0,1.7,"InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H","5,6,7-trihydroxy-2-phenylchromen-4-one",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][O][O]
45266637,C1[C@H]([NH2+]CC1O)C(=O)[O-],The molecule is the amino acid zwitterion formed from 4-hydroxy-L-proline. It is the major microspecies present at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 4-hydroxy-L-proline.,77.0,-2.7,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1",(2S)-4-hydroxypyrrolidin-1-ium-2-carboxylate,[C][C@H1][Branch1][#Branch1][NH2+1][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][O-1]
56649424,C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@]5([C@@H]([C@@H]3[C@@H]6[C@@](O6)([C@H]([C@@]2(C1=O)O)O)C)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C,"The molecule is a diterpenoid, a benzoate ester, an epoxide, an organic heterohexacyclic compound, a tertiary alpha-hydroxy ketone and a beta-hydroxy ketone. It has a role as a metabolite.",124.0,3.4,"InChI=1S/C34H36O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-27,29,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,25-,26+,27+,29+,30+,31+,32-,33-,34?/m0/s1","[(1R,2R,4S,6S,7S,8S,10R,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate",[C][C@H1][C][C@H1][C@@][C@@H1][Branch2][=Branch1][#C][C@@H1][Branch2][Branch1][=C][C@][Branch2][Branch1][Branch1][C@@H1][Branch2][Ring1][N][C@@H1][Ring1][=Branch1][C@@H1][C@@][Branch1][Ring2][O][Ring1][Ring1][Branch1][#C][C@H1][Branch1][O][C@@][Ring1][N][Branch1][Branch1][C][Ring1][#C][=O][O][O][C][O][C][Branch1][Branch1][O][Ring2][Ring1][Ring1][Branch1][Ring2][O][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
90659091,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H](CO)O)O)O,The molecule is a CDP-glycerol in which the 2-postion of the glycerol portion has R-configuration. It is a conjugate acid of a (2R)-CDP-glycerol(2-).,251.0,-5.3,"InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7-,9-,10-,11-/m1/s1","[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C@H1][C@@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][Ring1][C][O][O][O][O]
10288191,CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO,"The molecule is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, a member of bromobenzenes, a member of monofluorobenzenes, a hydroxamic acid ester and a secondary amino compound.",88.4,3.1,"InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)",6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide,[C][N][C][=N][C][=C][Ring1][Branch1][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][Branch1][=C][Ring1][=Branch1][F][N][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br][F][C][=Branch1][C][=O][N][O][C][C][O]
72193701,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.",400.0,1.1,"InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",
132274112,C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H](CC(=O)C3(C)C)O)C,The molecule is a phytocassane that is (+)-phytocassane C in which the hydroxy group at position 3 has been oxidised to the give corresponding ketone. It is a diketone and a phytocassane.,54.4,3.0,"InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3/t11-,13-,15-,17+,18+,20+/m1/s1","(4S,4aR,4bR,8S,8aR,10aS)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione",[C][C@H1][C@H1][C][C][C@H1][C@][Branch1][=C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][C][=C][Branch1][P][C@H1][Branch1][=N][C][C][=Branch1][C][=O][C][Ring1][=C][Branch1][C][C][C][O][C]
91810392,CC1=C(OC(=N1)C)C(=O)NC2=CC(=C(C=C2)F)C3=NN4C=C(C=NC4=N3)C5=CC=CC=N5,"The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2,4-dimethyl-1,3-oxazole-5-carboxylic acid with the aromatic amino group of 4-fluoro-3-[6-(pyridin-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline. A proteasome inhibitor known to be active against the three parasites that cause Chagas disease, leishmaniasis and sleeping sickness. It has a role as a proteasome inhibitor and an antileishmanial agent. It is a member of triazolopyrimidines, a member of pyridines, a member of monofluorobenzenes, a member of 1,3-oxazoles, a ring assembly and an aromatic amide.",111.0,2.8,"InChI=1S/C22H16FN7O2/c1-12-19(32-13(2)26-12)21(31)27-15-6-7-17(23)16(9-15)20-28-22-25-10-14(11-30(22)29-20)18-5-3-4-8-24-18/h3-11H,1-2H3,(H,27,31)","N-[4-fluoro-3-(6-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide",[C][C][=C][Branch1][=Branch2][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][=N][N][C][=C][Branch1][=Branch2][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1]
70680290,CC(C)CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisooctadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisooctadecanoyl-CoA.",417.0,0.9,"InChI=1S/C39H68N7O18P3S/c1-26(2)15-13-11-9-7-5-6-8-10-12-14-16-27(47)21-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(3,4)23-61-67(58,59)64-66(56,57)60-22-28-33(63-65(53,54)55)32(50)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-26,28,32-34,38,50-51H,5-23H2,1-4H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t28-,32-,33-,34+,38-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(16-methyl-3-oxoheptadecanoyl)sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
369401,C1C2=C(C3=CC=CC=C3NC1=O)NC4=CC=CC=C24,"The molecule is an indolobenzazepine that is 5,6,7,12-tetrahydroindolo[3,2-d][1]benzazepine carrying an oxo substituent at position 6. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a lactam and an indolobenzazepine.",44.9,2.6,"InChI=1S/C16H12N2O/c19-15-9-12-10-5-1-3-7-13(10)18-16(12)11-6-2-4-8-14(11)17-15/h1-8,18H,9H2,(H,17,19)","7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one",[C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1]
11450633,CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N,"The molecule is a piperidine that is 3-methyl-2,4-dioxo-3,4-dihydropyrimidine carrying additional 2-cyanobenzyl and 3-aminopiperidin-1-yl groups at positions 1 and 2 respectively (the R-enantiomer). Used in the form of its benzoate salt for treatment of type 2 diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It is a nitrile, a member of piperidines, a member of pyrimidines and a primary amino compound. It is a conjugate base of an alogliptin(1+).",93.7,0.6,"InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1","2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile",[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][N]
15233562,CC1(C=CC2=C(O1)C=CC(=C2O)C3=CC4=C(O3)C=C(C=C4)O)C,"The molecule is a chromenol that is 2,2-dimethyl-2H-chromen-5-ol substituted by a 6-hydroxy-1-benzofuran-2-yl group at position 6. It has a role as a plant metabolite. It is a member of 1-benzofurans and a chromenol.",62.8,4.2,"InChI=1S/C19H16O4/c1-19(2)8-7-14-15(23-19)6-5-13(18(14)21)17-9-11-3-4-12(20)10-16(11)22-17/h3-10,20-21H,1-2H3","6-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylchromen-5-ol",[C][C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][C]
126456461,CC1=CC2=C(C=C1NC)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O,"The molecule is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-demethyl-8-(methylamino)riboflavin.",173.0,-0.9,"InChI=1S/C17H21N5O6/c1-7-3-9-10(4-8(7)18-2)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,18,23-26H,5-6H2,1-2H3,(H,21,27,28)/p-1/t11-,12+,14-/m0/s1","7-methyl-8-(methylamino)-4-oxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-2-olate",[C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][N][C][N][Branch2][Ring1][C][C][=N][C][=Branch1][N][=N][C][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring1][#C][O-1][C][C@@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O]
86289206,CC(C)CCCC(C)CCCC(C)CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-2,3-didehydropristanoyl-CoA; major species at pH 7.3 It is a conjugate base of an (E)-2,3-didehydropristanoyl-CoA.",400.0,1.8,"InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(E)-2,6,10,14-tetramethylpentadec-2-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
135563682,CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)O,The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-(2S)-hydroxyglycinate.,86.6,5.9,"InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20)19-17(21)18(22)23/h17,21H,2-15H2,1H3,(H,19,20)(H,22,23)/t17-/m0/s1",(2S)-2-(hexadecanoylamino)-2-hydroxyacetic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
135476775,CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)O)N)C,The molecule is a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position. It is a non-proteinogenic L-alpha-amino acid and a 6-isopentenylaminopurine. It derives from a butyric acid. It is a conjugate acid of a discadenine(1-). It is a tautomer of a discadenine zwitterion.,120.0,-1.8,"InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10H,4-6,15H2,1-2H3,(H,17,18)(H,21,22)/t10-/m0/s1",(2S)-2-amino-4-[6-(3-methylbut-2-enylimino)-7H-purin-3-yl]butanoic acid,[C][C][=Branch2][Ring1][S][=C][C][N][=C][C][=C][Branch1][=Branch1][N][=C][N][Ring1][Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch2][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C]
5461090,C/C(=C/C(=O)[O-])/C(=O)[O-],The molecule is the dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid. It is a conjugate base of a citraconic acid.,80.3,1.2,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2-",(Z)-2-methylbut-2-enedioate,[C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O-1][/C][=Branch1][C][=O][O-1]
124202054,CCCCCCCCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO,"The molecule is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a stearate group. It has a role as a nonionic surfactant.",133.0,5.8,"InChI=1S/C32H62O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h28-29,31-35H,2-27H2,1H3/t28?,29?,31-,32-/m1/s1","2-[2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl octadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][Branch2][Ring1][Ring2][C@@H1][C@@H1][Branch1][N][C][Branch1][Branch1][C][O][Ring1][Branch1][O][C][C][O][O][C][C][O][O][C][C][O]
25229565,CN(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=CC=C5)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O.[Cl-],The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY7 succinimidyl ester(1+).,125.0,,"InChI=1S/C43H39N4O7S.ClH/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49;/h3-20,27-29H,21-26H2,1-2H3;1H/q+1;/p-1","[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium;chloride",[C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][O][=C][C][=C][C][=Branch1][=N][=N+1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][O][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O].[Cl-1]
5460337,C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)[O-],The molecule is a indol-3-yl carboxylic acid anion that is the conjugate base of 3-(indol-3-yl)pyruvic acid It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an indol-3-yl carboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3-(indol-3-yl)pyruvic acid.,73.0,1.9,"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1",3-(1H-indol-3-yl)-2-oxopropanoate,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
129320485,C[C@@H]1CC[C@@H]2[C@@H]1C=C(CCC2=C)C(C)C,"The molecule is a sesquiterpene that is 1,2,3,3a,4,5,6,8a-octahydroazulene carrying methyl, methylidene and isopropyl substituents at positions 1, 4 and 7 respectively. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.",0.0,4.3,"InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-10,12,14-15H,3,5-8H2,1-2,4H3/t12-,14+,15-/m1/s1","(1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene",[C][C@@H1][C][C][C@@H1][C@@H1][Ring1][Branch1][C][=C][Branch1][#Branch1][C][C][C][Ring1][#Branch1][=C][C][Branch1][C][C][C]
11652906,C[C@H]1CC[C@H]2[C@@H]1C(OC=C2C)O,"The molecule is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aS,7S,7aR-diastereomer) It is a cyclopentapyran and a lactol.",29.5,1.9,"InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1","(4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol",[C][C@H1][C][C][C@H1][C@@H1][Ring1][Branch1][C][Branch1][#Branch1][O][C][=C][Ring1][=Branch1][C][O]
86289557,CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)[O-],The molecule is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine.,134.0,6.6,"InChI=1S/C28H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-24-26(38-28(32)20-19-27(30)31)25-37-39(33,34)36-23-21-29(2,3)4/h26H,5-25H2,1-4H3,(H-,30,31,33,34)/p-1/t26-/m1/s1",4-[(2R)-1-hexadecoxy-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropan-2-yl]oxy-4-oxobutanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1]
135533054,C1=CC=C2C=C(C(=CC2=C1)C(=O)N/N=C/C3=CC(=C(C=C3)O)O)O,"The molecule is a carbohydrazide resulting from the formal condensation of the hydrazone moiety of 3,4-dihydroxybenzaldehyde hydrazone with the carboxy group of 3-hydroxy-2-naphthoic acid. It is a cell-permeable, reversible noncompetitive inhibitor of the GTPase activity of dynamin 1 and 2 and Drp1 (mitochondrial), while exhibiting no significant effect against two other small GTPases, MxA and Cdc42. It has a role as an EC 3.6.5.5 (dynamin GTPase) inhibitor. It is a member of catechols, a member of naphthols, a hydrazide and a hydrazone. It derives from a 3-Hydroxy-2-naphthoate.",102.0,3.6,"InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+","N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide",[C][=C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O]
90546,C([C@@H](C(=O)O)NC(=O)N)S,The molecule is a cysteine derivative that is the N-carbamoyl derivative of L-cysteine. It has a role as an antifungal agent and a cosmetic. It is a conjugate acid of a N-carbamoyl-L-cysteinate(1-).,93.4,-0.2,"InChI=1S/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/t2-/m0/s1",(2R)-2-(carbamoylamino)-3-sulfanylpropanoic acid,[C][Branch1][#C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][N][S]
9543223,C(=C\\C(=O)[O-])\\C(=C/C(=O)C(=O)[O-])\\N,"The molecule is a polyunsaturated dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid. The major species at pH 7.3. It is a polyunsaturated dicarboxylic acid dianion and an oxo dicarboxylic acid dianion. It is a conjugate base of a (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid.",123.0,1.0,"InChI=1S/C7H7NO5/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,4-3+","(2Z,4E)-4-amino-6-oxohepta-2,4-dienedioate",
9548603,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])O,The molecule is a 2-hydroxy carboxylate that is the conjugate base of 3-(indol-3-yl)lactic acid. It has a role as a human metabolite. It derives from a lactate. It is a conjugate base of a 3-(indol-3-yl)lactic acid.,76.2,2.1,"InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1",2-hydroxy-3-(1H-indol-3-yl)propanoate,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
56927752,CCCCNC(=O)[C@H](CO)NC(=O)CC1=CC=CS1,"The molecule is a L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-serine derivative.",107.0,0.8,"InChI=1S/C13H20N2O3S/c1-2-3-6-14-13(18)11(9-16)15-12(17)8-10-5-4-7-19-10/h4-5,7,11,16H,2-3,6,8-9H2,1H3,(H,14,18)(H,15,17)/t11-/m0/s1",(2S)-N-butyl-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanamide,[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1]
136666738,C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O,"The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.",176.0,3.2,"InChI=1S/C20H14N2O7S2/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/p-2","7-hydroxy-8-(naphthalen-1-yldiazenyl)naphthalene-1,3-disulfonate",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][N][=N][C][=C][Branch2][Ring2][C][C][=C][C][=C][C][=Branch2][Ring1][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O]
73674,CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC,"The molecule is a methyl ester resulting from the formal condensation of the carboxy group of thifensulfuron with methanol. It is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a N-sulfonylurea, a member of thiophenes, a member of 1,3,5-triazines and a methyl ester. It derives from a thifensulfuron.",186.0,1.6,"InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)","methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate",[C][C][=N][C][=Branch1][#Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][=Branch1][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C]
135498233,C12=NC(=O)N=C1N=C(NC2=O)N,The molecule is an oxopurine that is guanine which is substituted by an oxo group at position 8. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.,109.0,-1.3,"InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)","2-amino-1H-purine-6,8-dione",[C][=N][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][#Branch2][=O][N]
10857031,C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C=O,"The molecule is a sesquiterpenoid aldehyde, an intermedediate and reduction product from artemisinic aldehyde in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, an aldehyde and a member of octahydronaphthalenes. It derives from an artemisinic aldehyde.",17.1,3.8,"InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1","(2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanal",[C][C@@H1][C][C][C@H1][Branch1][=C][C@@H1][C@H1][Ring1][=Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][=O]
446987,C[C@H]1[C@H](O1)P(=O)(O)O,"The molecule is a phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus. It has a role as an antimicrobial agent and an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor. It is an epoxide and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of a (1R,2S)-epoxypropylphosphonate(1-).",70.1,-1.4,"InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1","[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid",[C][C@H1][C@H1][Branch1][Ring2][O][Ring1][Ring1][P][=Branch1][C][=O][Branch1][C][O][O]
2735122,C(=O)[O-].[K+],The molecule is the potassium salt of formic acid. It has a role as a buffer. It is a potassium salt and a one-carbon compound. It derives from a formic acid.,40.1,,"InChI=1S/CH2O2.K/c2-1-3;/h1H,(H,2,3);/q;+1/p-1",potassium;formate,[C][=Branch1][C][=O][O-1].[K+1]
49800068,C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C.O,"The molecule is a hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It contains a calcipotriol.",61.7,,"InChI=1S/C27H40O3.H2O/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2;/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1","(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate",
5459988,C[C@@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O,The molecule is a carbohydrate acid anion that is the conjugate base of L-rhamnonic acid; major species at pH 7.3. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a L-rhamnonic acid.,121.0,-1.7,"InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1","(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoate",[C][C@@H1][Branch2][Ring1][C][C@@H1][Branch1][=C][C@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O]
46843906,CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC,"The molecule is a member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a N-acylpiperidine, a N-alkylpiperazine, an aromatic ether, a pyrimidobenzodiazepine, an aromatic amine, a secondary amino compound and a tertiary amino compound.",97.4,3.0,"InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)","2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring2][#Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][O][C]
129626824,C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,"The molecule is a cholanic acid anion that is the conjugate base of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid.",97.7,3.9,"InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1","(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate",[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][S][C][=Branch1][C][=O][C][C@H1][C@H1][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C]
5276374,CCCC[C@@H](C)C1=C(C(=O)[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@]1(C)C(=O)CCO)C(=O)O)C)O,"The molecule is a monocarboxylic acid that is 3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid substituted by a (2R)-hexan-2-yl at position 7, a hydroxy group at position 6 and a 3-hydroxypropanoyl group at position 8. It is a fungal metabolite produced by Cytospora with HIV-1 integrase inhibitory activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a beta-hydroxy ketone, a cyclic ketone, an enol, a primary alcohol, a dioxo monocarboxylic acid and a member of hexahydronaphthalenes.",112.0,2.8,"InChI=1S/C22H34O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-15,18,23,26H,5-11H2,1-4H3,(H,27,28)/t12-,13+,14+,15-,18-,22+/m0/s1","(1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid",[C][C][C][C][C@@H1][Branch1][C][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][#Branch2][C][C@@H1][Branch1][P][C@H1][Ring1][=Branch1][C@][Ring1][O][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][O][C][O]
26133,CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO,"The molecule is cortisol esterified with butyric acid at the 17-hydroxy group. It has a role as a dermatologic drug and a drug allergen. It is a cortisol ester, a butyrate ester and a primary alpha-hydroxy ketone.",101.0,3.2,"InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1","[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate",[C][C][C][C][=Branch1][C][=O][O][C@@][Branch2][Ring2][Branch1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][O][C][C][=Branch1][C][=O][C][O]
644077,C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N,"The molecule is the predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6. It has a role as a cardiovascular drug, a hematologic agent and a mitogen.",515.0,-4.8,"InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1","(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide",[C][C][C@H1][Branch2][Branch2][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][S][S][C][C@@H1][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N]
5311181,CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O,"The molecule is a carbobicyclic compound that is prostaglandin I2 in which the endocyclic oxygen is replaced by a methylene group and in which the (1E,3S)-3-hydroxyoct-1-en-1-yl side chain is replaced by a (3R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl group. A synthetic analogue of prostacyclin, it is used as the trometamol salt (generally by intravenous infusion) for the treatment of peripheral vascular disease and pulmonary hypertension. It has a role as a platelet aggregation inhibitor and a vasodilator agent. It is a monocarboxylic acid, a secondary alcohol and a carbobicyclic compound.",77.8,2.8,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1","(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid",[C][C][#C][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=C][/C][=C][/C@H1][C@@H1][Branch2][Ring1][=Branch1][C][C@H1][C@@H1][Ring1][Branch1][C][/C][=Branch1][#Branch2][=C][/C][C][C][C][=Branch1][C][=O][O][/C][Ring1][N][O][O]
85570,CC1=CC=C(C=C1)S(=O)(=O)[O-],The molecule is an arenesulfonate oxoanion that is the conjugate base of toluene-4-sulfonic acid. It is a conjugate base of a toluene-4-sulfonic acid.,65.6,1.6,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1",4-methylbenzenesulfonate,[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
439772,C([C@@H](C(=O)O)N)Cl,The molecule is a 3-chloroalanine that has R configutation at the chiral centre. It is a L-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-D-alanine. It is a tautomer of a 3-chloro-L-alanine zwitterion.,63.3,-2.8,"InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1",(2R)-2-amino-3-chloropropanoic acid,[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Cl]
49852288,CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCC(=O)N2)O.[Cl-],"The molecule is a hydrochloride. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains a carteolol(1+).",75.2,,"InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H","tert-butyl-[2-hydroxy-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]azanium;chloride",[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][O].[Cl-1]
10357552,CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)C,"The molecule is a member of the class of farnesyl phosphates that is the monophosphatr derivative of (2E,6E)-farnesol It has a role as a PPARbeta/delta agonist, a PPARalpha agonist, a rat metabolite and a plant metabolite. It derives from a (2-trans,6-trans)-farnesol. It is a conjugate acid of a (2E,6E)-farnesyl monophosphate(2-).",66.8,3.7,"InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9+,15-11+","[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate",[C][C][=Branch2][Ring1][O][=C][C][C][/C][=Branch2][Ring1][Ring1][=C][/C][C][/C][=Branch1][N][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][/C][/C][C]
8093,CCCCCCC(=O)C,The molecule is a methyl ketone that is octane substituted by an oxo group at position 2. It has a role as a metabolite.,17.1,2.4,"InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3",octan-2-one,[C][C][C][C][C][C][C][=Branch1][C][=O][C]
78145917,CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)[O-],"The molecule is a phenyl sulfate oxoanion that is the conjugate base of thymol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from a thymol. It is a conjugate base of a thymol sulfate.",74.8,2.8,"InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)/p-1",(5-methyl-2-propan-2-ylphenyl) sulfate,[C][C][=C][C][=Branch1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
5459949,C([C@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O,The molecule is a ketoaldonic acid phosphate. It has a role as an Escherichia coli metabolite. It derives from a D-galactonic acid. It is a conjugate acid of a 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-).,162.0,-3.4,"InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1","(4R,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid",[C][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
2302673,C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4,The molecule is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a D-phenylalanine derivative. It is an enantiomer of a N-benzoyl-L-phenylalanine 2-naphthylamide.,58.2,5.3,"InChI=1S/C26H22N2O2/c29-25(21-12-5-2-6-13-21)28-24(17-19-9-3-1-4-10-19)26(30)27-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,30)(H,28,29)/t24-/m1/s1",N-[(2R)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]benzamide,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
46742353,C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5,"The molecule is a member of the class of 1,2,4-triazines in which the triazine ring is substituted at positions 3, 5, and 6 by pyridin-2-yl, ([biphenyl]-4-ylmethyl)amin, and methyl groups, respectively. It is an activator of the hypoxia inducible factor (HIF) pathway. It has a role as a hypoxia-inducible factor pathway activator. It is a member of biphenyls, a member of 1,2,4-triazines, a secondary amino compound and a member of pyridines.",63.6,4.9,"InChI=1S/C27H21N5/c1-3-9-21(10-4-1)22-16-14-20(15-17-22)19-29-27-25(23-11-5-2-6-12-23)31-32-26(30-27)24-13-7-8-18-28-24/h1-18H,19H2,(H,29,30,32)","6-phenyl-N-[(4-phenylphenyl)methyl]-3-pyridin-2-yl-1,2,4-triazin-5-amine",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][P][N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
849,C1CCNC(C1)C(=O)O,The molecule is a piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. It is a conjugate acid of a pipecolate.,49.3,-2.3,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)",piperidine-2-carboxylic acid,[C][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][O]
56669874,COC1=C(C=C(C=C1)/C=C\\2/C(=O)C3=C(O2)C=C(C=C3OC)OC)O,"The molecule is a methoxyaurone that is aurone substituted by methoxy groups at positions 4, 6 and 4' and a hydroxy group at position 3' respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It is a methoxyaurone and a hydroxyaurone. It derives from an aurone.",74.2,3.2,"InChI=1S/C18H16O6/c1-21-11-8-14(23-3)17-15(9-11)24-16(18(17)20)7-10-4-5-13(22-2)12(19)6-10/h4-9,19H,1-3H3/b16-7-","(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one",
10481513,CCC(C)CC/C=C(\\C)/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O,"The molecule is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by a (2E)-2,6-dimethyloct-2-enoyl group. TMC-1B is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a tertiary alcohol, a secondary alcohol, a polyene antibiotic, an enol, a cyclic ketone, an enone, an enamide and a secondary carboxamide.",153.0,2.3,"InChI=1S/C28H36N2O7/c1-4-18(2)10-9-11-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)15-8-6-5-7-12-25(35)30-26-21(31)13-14-22(26)32/h5-8,11-12,15,17-18,24,31,34,37H,4,9-10,13-14,16H2,1-3H3,(H,29,36)(H,30,35)/b6-5+,12-7+,15-8+,19-11+/t18?,24-,28+/m1/s1","(E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,6-dimethyloct-2-enamide",
129626633,C1=C(C=[N+](C=C1C(=O)[S-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[S-],"The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and an organic sulfur anion. It is a conjugate base of a pyridinium-3,5-bisthiocarboxylic acid mononucleotide.",162.0,-2.4,"InChI=1S/C12H14NO9PS2/c14-8-7(4-21-23(18,19)20)22-10(9(8)15)13-2-5(11(16)24)1-6(3-13)12(17)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,24,25)/p-3/t7-,8-,9-,10-/m1/s1","1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3,5-dicarbothioate",[C][=C][Branch2][Ring2][Branch2][C][=N+1][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][S-1][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][C][=Branch1][C][=O][S-1]
15983958,CC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C,"The molecule is trianion of prenyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as an epitope, a phosphoantigen, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a prenyl diphosphate.",122.0,-1.4,"InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3",[3-methylbut-2-enoxy(oxido)phosphoryl] phosphate,[C][C][=Branch2][Ring1][Ring2][=C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C]
11723631,CC1=C(C2=C(C=CC3=C(C=CC=C3O2)O)C4=C1OC(C=C4)(C)C)O,"The molecule is an organic heterotetracyclic compound that is 3H-chromeno[6,5-b][1]benzoxepine substituted by geminal methyl groups at position 3, a single methyl group at position 5 and hydroxy groups at positions 6 and 11. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a polyphenol, a cyclic ether and an organic heterotetracyclic compound.",58.9,4.5,"InChI=1S/C20H18O4/c1-11-17(22)19-12(13-9-10-20(2,3)24-18(11)13)7-8-14-15(21)5-4-6-16(14)23-19/h4-10,21-22H,1-3H3","15,15,18-trimethyl-2,16-dioxatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,9,12(17),13,18-octaene-7,19-diol",[C][C][=C][Branch2][Ring2][Branch1][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][O][C][=C][Ring1][S][O][C][Branch1][Branch1][C][=C][Ring1][=Branch1][Branch1][C][C][C][O]
5282708,CC/C=C/CC(=O)O,The molecule is a hexenoic acid with the double bond at position 3. It has a role as a plant metabolite.,37.3,1.2,"InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+",(E)-hex-3-enoic acid,[C][C][/C][=C][/C][C][=Branch1][C][=O][O]
132282489,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O,The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#34-CoA; major species at pH 7.3. It is a conjugate base of an oscr#34-CoA.,459.0,1.3,"InChI=1S/C46H82N7O21P3S/c1-31-32(54)26-33(55)45(71-31)68-24-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-36(57)78-25-23-48-35(56)21-22-49-43(60)40(59)46(2,3)28-70-77(66,67)74-76(64,65)69-27-34-39(73-75(61,62)63)38(58)44(72-34)53-30-52-37-41(47)50-29-51-42(37)53/h29-34,38-40,44-45,54-55,58-59H,4-28H2,1-3H3,(H,48,56)(H,49,60)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/p-4/t31-,32+,33+,34+,38+,39+,40-,44+,45+/m0/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonadecanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@H1][C@@H1][Branch2][=Branch2][O][C][C@H1][Branch2][=Branch2][Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O]
86289252,CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-],The molecule is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-octadecylglycerone 3-phosphate.,98.7,6.8,"InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h2-20H2,1H3,(H2,23,24,25)/p-2",(3-octadecoxy-2-oxopropyl) phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
131708350,CCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylnonanoyl-CoA; major species at pH 7.3. It is a medium-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methylnonanoyl-CoA.,400.0,-2.0,"InChI=1S/C31H54N7O17P3S/c1-5-6-7-8-9-19(2)14-22(40)59-13-12-33-21(39)10-11-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,41-42H,5-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t19?,20-,24-,25-,26+,30-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylnonanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
124202052,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@H](O4)NC(=[NH+]CCC[C@@H](C(=O)[O-])[NH3+])N)O)O)O)O)N,The molecule is a nucleotide-sugar oxoanion that is the conjugate base of N(omega)-(ADP-D-ribosyl)-L-arginine; major species at pH 7.3. It is a conjugate base of a N(omega)-(ADP-D-ribosyl)-L-arginine.,397.0,-9.0,"InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/p-1/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1","(2S)-5-[amino-[[(2S,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]amino]methylidene]azaniumyl-2-azaniumylpentanoate",[C][=N][C][=Branch2][#Branch1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][=Branch1][C][C@@H1][Branch2][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=Branch1][=C][=NH1+1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][N][O][O][O][O][N]
74982266,C(CS(=O)[O-])C(=O)[O-],The molecule is a monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinopropionic acid. Major microspecies at pH 7.3 It is an organosulfinate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-sulfinopropionic acid.,99.5,-1.0,"InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)/p-2",3-sulfinatopropanoate,[C][Branch1][#Branch1][C][S][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
262800,CC(=C)C1CCC(C(=O)C1)(C)O,The molecule is a limonene monoterpenoid that consists of cyclohexanone bearing hydroxy and methyl substituents at position 2 as well as an isopropenyl substituent at position 5. It is a limonene monoterpenoid and a tertiary alpha-hydroxy ketone.,37.3,1.6,"InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3",2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one,[C][C][=Branch1][C][=C][C][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][O]
5702161,CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O.Br,"The molecule is the hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains a fenoterol.",93.0,,"InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H","5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;hydrobromide",[C][C][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O].[Br]
12304196,CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(C)(C)O)C,"The molecule is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a plant metabolite and a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.",20.2,3.5,"InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1","2-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol",[C][C][=C][C][C][C@][Branch2][Ring1][Ring2][C@H1][Ring1][=Branch1][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][C]
3478,CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3,"The molecule is an N-sulfonylurea that is glyburide in which the (5-chloro-2-methoxybenzoyl group is replaced by a (5-methylpyrazin-2-yl)carbonyl group. An oral hypoglycemic agent, it is used in the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an insulin secretagogue. It is a N-sulfonylurea, a member of pyrazines, an aromatic amide and a monocarboxylic acid amide.",139.0,1.9,"InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)",N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methylpyrazine-2-carboxamide,[C][C][=C][N][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1]
134692103,C[C@H](C/C=C/C(C)(C)OC)C1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C,"The molecule is a 3beta-hydroxy steroid that is (3beta,5alpha)-4,4,14-trimethylandrost-8-en-3-ol which is substituted by a (3E,6S)-2-methoxy-2-methylhept-3-en-6-yl group at position 17. It has a role as an antifungal agent and a fungal metabolite. It is a tetracyclic triterpenoid, a 3beta-hydroxy steroid and an ether. It derives from a hydride of a lanostane.",29.5,7.6,"InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-22,25-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22?,25+,26+,29-,30-,31+/m1/s1","(3S,5R,10S,13R,14R)-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",[C][C@H1][Branch1][=N][C][/C][=C][/C][Branch1][C][C][Branch1][C][C][O][C][C][C][C][C@@][Branch2][Ring2][Ring2][C@@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C][=C][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][C][C]
132282052,C[C@H]([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl,"The molecule is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine and the 5-methyl group has been replaced by methylene. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid and a tertiary amino compound. It derives from a jacoline.",96.3,0.1,"InChI=1S/C18H24ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,11,13-14,23-24H,1,5-9H2,2-3H3/t11-,13-,14-,17-,18+/m1/s1","(1R,4R,7R,17R)-4-[(1R)-1-chloroethyl]-4,7-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione",[C][C@H1][Branch2][Ring2][=N][C@][Branch2][Ring2][Branch2][C][C][=Branch1][C][=C][C@@][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][N][C@H1][Ring1][Branch1][C@@H1][Branch1][Branch1][C][C][Ring1][Branch1][O][C][Ring2][Ring1][Ring1][=O][Branch1][C][C][O][O][Cl]
31703,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O,"The molecule is a deoxy hexoside, an anthracycline, an anthracycline antibiotic, an aminoglycoside, a member of tetracenequinones, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an Escherichia coli metabolite. It is a conjugate base of a doxorubicin(1+). It derives from a hydride of a tetracene.",206.0,1.3,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1","(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione",[C][C@H1][C@H1][Branch2][=Branch1][Branch1][C@H1][Branch2][Branch1][S][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C][C@@][Branch2][Ring2][=Branch2][C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=Branch2][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][N][O]
57485956,C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O)O)O,The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of sucrose 6(G)-phosphate; major species at pH 7.3. It is a conjugate base of a sucrose 6(G)-phosphate.,242.0,-5.5,"InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1","[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate",[C][Branch2][Branch1][=Branch1][C@@H1][C@H1][Branch2][Ring2][S][C@@H1][Branch2][Ring2][O][C@][Branch1][Ring2][O][Ring1][Branch1][Branch1][Ring1][C][O][O][C@@H1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O][O][O][O]
9832481,C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)O)N)S(=O)(=O)O,"The molecule is a fluorescent dye of absorption wavelength 555 nm and emission wavelength 565 nm, derived from a 3,6-diaminoxanthene-4,5-disulfate. It has a role as a fluorochrome.",259.0,0.0,"InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33)","4-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzene-1,3-dicarboxylic acid",[C][=C][C][=Branch2][Ring1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][C][=N][C][=Branch2][Ring1][#Branch2][=C][Ring1][#Branch1][O][C][=C][Ring1][O][C][=C][C][=Branch1][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
9543038,CC(CC(=O)C(=O)[O-])O,The molecule is a 2-oxo monocarboxylic acid corresponding to the conjugate base of 4-hydroxy-2-oxopentanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 4-hydroxy-2-oxopentanoic acid.,77.4,0.0,"InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1",4-hydroxy-2-oxopentanoate,[C][C][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][O]
24856363,CC1=C(C=C(C=C1)C(=O)NC2CC2)C3=CC=C(C=C3)C(=O)NCC4CC4,"The molecule is a dicarboxylic acid diamide obtained by condensation of the 3- and 4'-carboxy groups of 6-methyl[1,1'-biphenyl]-3,4'-dicarboxylic acid with cyclpropylamine and cyclpropylmethylamine respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a dicarboxylic acid diamide, a member of benzamides and a member of cyclopropanes.",58.2,3.8,"InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)",N-cyclopropyl-3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylbenzamide,[C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1]
31264,CC1OC(OC(O1)C)C,"The molecule is a trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6. It has a role as a sedative.",27.7,0.7,"InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3","2,4,6-trimethyl-1,3,5-trioxane",[C][C][O][C][Branch1][=Branch2][O][C][Branch1][Ring2][O][Ring1][=Branch1][C][C]
90657215,C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)O)N,"The molecule is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a N-hydroxyimidothioate, a S-conjugate, a dipeptide and a member of indoles. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion.",166.0,-1.6,"InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/b19-13+/t11-/m0/s1",2-[[(2R)-2-amino-3-[(E)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanylpropanoyl]amino]acetic acid,
3081055,[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O,"The molecule is a myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions. It derives from a myo-inositol.",261.0,-7.0,"InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4+,5+,6+/m1/s1","[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate",[C@H1][Branch2][Ring2][#C][C@@H1][Branch2][Ring2][#Branch2][C@@H1][Branch2][Ring1][=N][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
121596218,C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)[O-],The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [des-Arg(9)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor B2 agonist. It is a conjugate acid of a [des-Arg(9)]-bradykinin.,331.0,-2.7,"InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/p+1/t29-,30-,31-,32-,33-,34-,35-/m0/s1",(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate,[C][C][C@H1][Branch2][Ring2][Ring1][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][NH3+1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
86583435,CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetradecanoic acid. It has a role as a bacterial metabolite. It is a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-hydroxytetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoyl-CoA(4-).",409.0,-0.7,"InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23?,24-,28-,29-,30+,34-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxytetradecanethioate",[C][C][C][C][C][C][C][C][C][C][C][C][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
122196,C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)OS(=O)(=O)O,"The molecule is an O-sulfoamino acid and an aryl sulfate. It has a role as a human metabolite. It derives from a 3,3',5-triiodo-L-thyronine.",145.0,1.1,"InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1","(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid",[C][=C][C][=Branch2][Ring2][Ring2][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][I][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][I][I][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
70680354,CC(C)CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isoheptadec-2-enoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (E)-isoheptadec-2-enoyl-CoA(4-).",389.0,1.8,"InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b17-15+/t27-,31-,32-,33+,37-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-15-methylhexadec-2-enethioate",[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
2088,C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN,"The molecule is a 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has a role as an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor and a bone density conservation agent. It is a 1,1-bis(phosphonic acid) and a primary amino compound. It is a conjugate acid of an alendronate(1-).",161.0,-6.5,"InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)",(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid,[C][Branch2][Ring1][Branch2][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][N]
70678828,CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)[O-],"The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of Delta(9)-tetrahydrocannabinolic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a Delta(9)-tetrahydrocannabinolic acid.",69.6,7.7,"InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/p-1/t15-,16-/m1/s1","(6aR,10aR)-2-carboxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-olate",[C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][C][=C][Branch1][S][C][C][C@H1][Ring1][=Branch1][C][Branch1][Ring2][O][Ring1][#Branch2][Branch1][C][C][C][C][C][=Branch1][=Branch2][=C][Ring1][P][C][=Branch1][C][=O][O][O-1]
16058032,C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2],The molecule is a magnesium salt that is the monomagnesium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).,169.0,,"InChI=1S/C10H16N2O8.Mg/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2",magnesium;2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate,[C][Branch1][P][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[Mg+2]
16083180,CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)OCC=C(C)C)C,"The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 8 and a prenyloxy group at position 7. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity towards KB epidermoid carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.",96.2,5.8,"InChI=1S/C25H28O6/c1-14(2)5-7-18-22(30-10-9-15(3)4)12-20(28)24-21(29)13-23(31-25(18)24)17-8-6-16(26)11-19(17)27/h5-6,8-9,11-12,23,26-28H,7,10,13H2,1-4H3","2-(2,4-dihydroxyphenyl)-5-hydroxy-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one",[C][C][=Branch2][Ring2][P][=C][C][C][=C][Branch2][Ring2][C][C][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][C][C][=C][Branch1][C][C][C][C]
36400,C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl,The molecule is a tetrachlorobiphenyl that is biphenyl in which both phenyl groups are substituted by chlorines at positions 3 and 5. It is a tetrachlorobiphenyl and a dichlorobenzene.,0.0,6.1,InChI=1S/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H,"1,3-dichloro-5-(3,5-dichlorophenyl)benzene",[C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl]
54694262,COC1=CC(=CC(=C1[O-])OC)C(=O)O,"The molecule is a methoxybenzoate that is the conjugate base of syringic acid, obtained by deprotonation of the carboxy group. It is a methoxybenzoate and a hydroxybenzoate. It is a conjugate base of a syringic acid.",78.8,1.7,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1","4-carboxy-2,6-dimethoxyphenolate",[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O-1][O][C][C][=Branch1][C][=O][O]
71581123,CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z)-hexacosenoyl-CoA It is a conjugate base of a (17Z)-hexacosenoyl-CoA.,400.0,5.8,"InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b12-11-/t36-,40-,41-,42+,46-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(Z)-hexacos-17-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",
129626615,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=O,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 7-oxoheptanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It derives from a 7-oxoheptanoic acid and a hexadecanoic acid.",128.0,6.8,"InChI=1S/C31H60NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(34)38-27-29(41-31(35)23-20-17-18-21-25-33)28-40-42(36,37)39-26-24-32(2,3)4/h25,29H,5-24,26-28H2,1-4H3/t29-/m1/s1",[(2R)-3-hexadecanoyloxy-2-(7-oxoheptanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][=O]
118770,CC(C)OC(=O)C1=CC=CC=C1C(=O)O,The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isopropanol. It has a role as an anti-estrogen and a human xenobiotic metabolite. It is a phthalic acid monoester and an isopropyl ester. It derives from a propan-2-ol.,63.6,1.7,"InChI=1S/C11H12O4/c1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)",2-propan-2-yloxycarbonylbenzoic acid,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
12315492,C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1,The molecule is a sesquiterpene that is cyclohexene in which the hydrogens at position 6 are replaced by a methylidene group and in which the pro-R hydrogen at position 3 is replaced by a (2S)-6-methylhept-5-en-2-yl group. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.,0.0,5.4,"InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1",(3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene,[C][C@@H1][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C@H1][C][C][C][=Branch1][C][=C][C][=C][Ring1][#Branch1]
6971305,CP(=O)(CC[C@@H](C(=O)[O-])[NH3+])O,The molecule is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of glufosinate-P. It is a conjugate acid of a glufosinate-P zwitterion(1-). It is an enantiomer of a (2R)-glufosinate zwitterion. It is a tautomer of a glufosinate-P.,105.0,-3.7,"InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1",(2S)-2-azaniumyl-4-[hydroxy(methyl)phosphoryl]butanoate,[C][P][=Branch1][C][=O][Branch1][N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O]
45266519,C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)C(=O)[O-],The molecule is the anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-(5-benzyloxyindol-3-yl)pyruvic acid.,82.2,3.5,"InChI=1S/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)/p-1",2-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
11637,C[NH3+].[Cl-],"The molecule is the hydrochloride formed from methylamine. It is a hydrochloride, an organoammonium salt and a one-carbon compound. It contains a methylammonium.",27.6,,"InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H",methylazanium;chloride,[C][NH3+1].[Cl-1]
73562,C1=CC=C(C=C1)[C@@H]([C@@H](C(=O)O)N)O,The molecule is a L-phenylalanine derivative carrying a hydroxy substituent at position 3. It has a role as a metabolite. It is a tautomer of a L-threo-3-phenylserine zwitterion.,83.6,-2.5,"InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1","(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoic acid",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O]
16019969,[C-]#[N+]S,The molecule is a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of a thiofulminic acid.,5.4,0.6,InChI=1S/CHNS/c1-2-3/h3H,sulfanylazaniumylidynemethane,[C-1][#N+1][S]
70678558,CC1=CC[C@H]2[C@H]3C1[C@]2(CC[C@H]3C(C)C)C,"The molecule is a sesquiterpene that is tricyclo[4.4.0.0(2,7)]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1S,6S,7S,8S-diastereomer). It is a sesquiterpene and a bridged compound.",0.0,4.5,"InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1","(1S,6S,7S,8S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene",[C][C][=C][C][C@H1][C@H1][C][Ring1][=Branch1][C@][Ring1][Ring2][Branch1][O][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][C][C][C]
91861779,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)CO)O)O,"The molecule is an amino tetrasaccharide that is beta-D-Galp-beta-D-GalpNAc-D-Glcp in which the acetaminogalactosyl group has undergone formal glycosylation at position 6 by a beta-D-acetaminogalactopyranosyl group. It is an amino tetrasaccharide, a member of acetamides and a glucosamine oligosaccharide.",366.0,-7.9,"InChI=1S/C28H48N2O21/c1-7(34)29-13-19(40)15(36)9(3-31)47-26(13)45-6-12-18(39)23(50-28-21(42)20(41)16(37)10(4-32)48-28)14(30-8(2)35)27(49-12)51-24-17(38)11(5-33)46-25(44)22(24)43/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20+,21-,22-,23-,24+,25?,26-,27+,28+/m1/s1","N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch1][=Branch1][C@@H1][Branch2][=Branch1][P][C@H1][Branch2][=Branch1][O][O][C@H1][Ring1][=Branch1][O][C][C@@H1][C@@H1][Branch2][Branch1][#C][C@@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][O][O][O]
7657,C1=CC=C(C=C1)COCC2=CC=CC=C2,The molecule is a benzyl ether in which the oxygen atom is connected to two benzyl groups. It has a role as a metabolite.,9.2,3.3,"InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2",phenylmethoxymethylbenzene,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
49832001,CC(=O)O[C@H](CCCCC1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O,"The molecule is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.",87.0,4.6,"InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m1/s1","[(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate",[C][C][=Branch1][C][=O][O][C@H1][Branch1][S][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
439934,[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)OP(=O)(O)O)O)N,The molecule is a scyllo-inositol phosphate compound having a phosphate group in the 5-position and amino groups in place of hydroxy groups in the 1- and 3-positions. It derives from a streptamine.,180.0,-7.6,"InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3?,4+,5-,6?","[(2S,3R,5S,6R)-3,5-diamino-2,4,6-trihydroxycyclohexyl] dihydrogen phosphate",[C@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][=Branch2][C][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C][Ring1][=Branch1][O][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][N]
71581040,CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC([C@@H](C(=O)O)N)O,The molecule is a ribonucleoside 5'-monophosphate that is wyosine 5'-monophosphate substituted at position 7 by a 2-hydroxy-3-amino-3-carboxypropyl group. It derives from a guanosine. It is a tautomer of a 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.,256.0,-6.4,"InChI=1S/C18H25N6O11P/c1-6-7(3-8(25)10(19)17(29)30)24-15(28)11-14(22(2)18(24)21-6)23(5-20-11)16-13(27)12(26)9(35-16)4-34-36(31,32)33/h5,8-10,12-13,16,25-27H,3-4,19H2,1-2H3,(H,29,30)(H2,31,32,33)/t8?,9-,10+,12-,13-,16-/m1/s1","(2S)-2-amino-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-3-hydroxybutanoic acid",[C][C][=C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][O][N][Branch1][#Branch1][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][N][Branch1][Branch1][C][=N][Ring1][=Branch2][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][C][C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O]
452967,C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O,"The molecule is an ent-kaurane diterpenoid that is 5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid in which the hydrogen at position 13 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is a tetracyclic diterpenoid, a tertiary allylic alcohol, a monocarboxylic acid, a bridged compound and an ent-kaurane diterpenoid. It is a conjugate acid of a steviol(1-).",57.5,3.8,"InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1","(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",[C][C@@][C][C][C][C@@][Branch2][Ring1][N][C@H1][Ring1][=Branch1][C][C][C@][C@H1][Ring1][#Branch2][C][C][C@][Branch1][Ring2][C][Ring1][=Branch1][Branch1][Branch2][C][=Branch1][C][=C][C][Ring1][=Branch2][O][Branch1][C][C][C][=Branch1][C][=O][O]
90657747,C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C,The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 3-oxochol-4-en-24-oyl-CoA(4-).,406.0,0.0,"InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanethioate",[C][C@H1][Branch2][#Branch1][=C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C]
49859721,C1=CC(=C(C=C1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"The molecule is a monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 2 has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside and a monohydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid.",157.0,-1.8,"InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1","5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid",[C][=C][C][=Branch1][=C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
5289353,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)CO)O)NC(=O)C)O)O)O,The molecule is an amino trisaccharide that consists of N-acetyl-beta-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4; beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end residue is beta. It has a role as an epitope.,309.0,-6.2,"InChI=1S/C20H35NO18S/c1-5-10(25)12(27)13(28)19(34-5)38-16-9(21-6(2)24)18(30)35-8(4-23)15(16)37-20-14(29)17(39-40(31,32)33)11(26)7(3-22)36-20/h5,7-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16+,17-,18+,19-,20-/m0/s1","[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate",[C][C@H1][C@H1][Branch2][=Branch1][O][C@H1][Branch2][=Branch1][=Branch1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][#C][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][Branch2][Ring2][Ring1][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
25111664,C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC=C5O)O)O2,"The molecule is a polycyclic cage that is the decarboxy derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.",95.9,2.3,"InChI=1S/C23H27NO5/c1-21(8-7-18(28)24-19-14(25)4-3-5-15(19)26)17(27)6-9-23-11-13-10-16(20(21)23)29-22(13,2)12-23/h3-6,9,13,16,20,25-26H,7-8,10-12H2,1-2H3,(H,24,28)/t13-,16+,20+,21-,22+,23+/m1/s1","N-(2,6-dihydroxyphenyl)-3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide",[C][C@][C][C@][C][C@H1][Ring1][Branch1][C][C@@H1][Branch2][Ring2][Branch1][C@H1][Ring1][=Branch1][C@][Branch1][=Branch2][C][=Branch1][C][=O][C][=C][Ring1][O][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][O][O][O][Ring2][Ring1][N]
6918248,C1CN(CCN1CCN2C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C(F)(F)F,"The molecule is an N-alkylpiperazine that is 1-[2-(1,3-dihydro-2-oxobenzimidazol-1-yl)ethyl]piperazine in which the remaining amino proton is replaced by a 3-(trifluoromethyl)phenyl group. A multifunctional serotonin agonist and antagonist which is used for the treatment of pre-menopausal women with hypoactive sexual desire disorder. It has a role as a serotonergic agonist, a serotonergic antagonist and an antidepressant. It is a member of benzimidazoles, a N-arylpiperazine, a N-alkylpiperazine and an organofluorine compound.",38.8,3.3,"InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)",3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one,[C][C][N][Branch2][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
86369,CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl,"The molecule is a member of the class of triazoles that is 5-oxo-1,2,4-triazole which is substituted at positions 1, 3, and 4 by 2,4-dichloro-5-[(methylsulfonyl)amino]phenyl, methyl, and difluoromethyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control broad-leaved weeds in soya and tobacco crops. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a sulfonamide, a dichlorobenzene, an organofluorine compound and a member of triazoles.",90.5,2.3,"InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3","N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide",[C][C][=N][N][Branch1][=N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][C][F][F][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][S][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Cl][Cl]
2083,CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,"The molecule is a member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent, a beta-adrenergic agonist, an environmental contaminant and a xenobiotic. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols.",72.7,0.3,"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3",4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol,[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O]
62921,CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O,The molecule is a hydrate of cephalexin consisting of equimolar amounts of hydrate and cephalexin. It has a role as an antibacterial drug. It contains a cephalexin.,139.0,,"InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1","(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate",[C][C][=C][Branch2][Ring2][Ring1][N][C@@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][Branch1][C][Ring1][Ring2][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O].[O]
80307,C[C@@H](CO)N,"The molecule is an amino alcohol that is L-alanine in which the carboxy group has been reduced to the corresponding alcohol. It is an amino alcohol, a primary alcohol and a primary amino compound. It is a conjugate base of a (S)-2-aminopropan-1-ol(1+).",46.2,-1.0,"InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1",(2S)-2-aminopropan-1-ol,[C][C@@H1][Branch1][Ring1][C][O][N]
10530497,C/C(=C\\C=C\\C(C)(C)O)/C=C/C(=O)/C(=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)/C,"The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an enone, a dioxo monocarboxylic acid and an acetate ester. It is a conjugate acid of a globostellatate A(1-).",118.0,5.1,"InChI=1S/C32H44O7/c1-19(10-9-15-29(4,5)38)11-12-22(34)20(2)27-23(35)18-25-30(6)17-14-26(39-21(3)33)32(8,28(36)37)24(30)13-16-31(25,27)7/h9-12,15,24-26,38H,13-14,16-18H2,1-8H3,(H,36,37)/b12-11+,15-9+,19-10+,27-20+/t24-,25+,26-,30+,31+,32-/m1/s1","(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid",
54730539,C([C@@H]1C(=C(C(=O)O1)[O-])O)O,"The molecule is an organic anion that is the conjugate base of dehydro-D-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dehydro-D-arabinono-1,4-lactone.",89.8,0.0,"InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m1/s1",(2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-olate,[C][Branch1][P][C@@H1][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][O-1][O][O]
86289284,CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(C[C@@H]1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O,The molecule is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (R)-tosufloxacin tosylate. It is an enantiomer of a (S)-tosufloxacin tosylate hydrate.,168.0,,"InChI=1S/C19H15F3N4O3.C7H8O3S.H2O/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10;/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10);1H2/t10-;;/m1../s1","[(3R)-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]azanium;4-methylbenzenesulfonate;hydrate",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][C][N][Branch1][=Branch1][C][C@@H1][Ring1][Branch1][NH3+1][C][=C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][C][=O][C][=Branch2][Ring1][=Branch2][=C][N][Branch1][#Branch1][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][F][C][=Branch1][C][=O][O][F].[O]
25201556,C(C(C(=O)[O-])N)[NH3+],The molecule is an amino acid zwitterion of 3-aminoalanine where the 3-amino group is protonated. It is a tautomer of a 3-aminoalanine.,93.8,-3.7,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",2-amino-3-azaniumylpropanoate,[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][NH3+1]
121225507,CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(CCCCCCCCCCCCCCC)O,"The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with stearic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It has a role as an antigen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.",274.0,21.6,"InChI=1S/C70H134O17S/c1-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-61(74)84-67-65(63(76)60(49-72)83-70(67)86-69-66(87-88(79,80)81)64(77)62(75)59(48-71)82-69)85-68(78)57(10)47-55(8)45-53(6)43-51(4)41-50(3)42-52(5)44-54(7)46-56(9)58(73)39-37-35-33-31-29-27-24-22-20-18-16-14-12-2/h50-60,62-67,69-73,75-77H,11-49H2,1-10H3,(H,79,80,81)/t50-,51+,52-,53+,54-,55+,56-,57+,58?,59-,60-,62-,63-,64+,65+,66-,67-,69-,70-/m1/s1","[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch2][Ring2][=C][C@@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring1][O][C@@H1][Ring1][=Branch1][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][O][O][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
439741,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O)N,"The molecule is a nucleotide-aldonic acid, a monophosphoglyceric acid and a tetronic acid derivative. It is a conjugate acid of a 3-ADP-glycerate(3-).",279.0,-5.1,"InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1","3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropanoic acid",[C][=N][C][=Branch2][Branch1][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O][N]
1745,C1=C(NC=N1)CO,The molecule is a member of the class of imidazoles that is 1H-imidazole substituted by a hydroxymethyl group at position 4. It is a primary alcohol and a member of imidazoles.,48.9,-0.8,"InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)",1H-imidazol-5-ylmethanol,[C][=C][Branch1][=Branch1][N][C][=N][Ring1][Branch1][C][O]
639636,CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/CO)/C)(CCCC2(C)C)C,"The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at C-7 and C-13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 atom. It is a labdane diterpenoid, a primary alcohol and a member of octahydronaphthalenes.",20.2,5.8,"InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1","(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol",[C][C][=C][C][C@@H1][C@@][Branch1][=N][C@H1][Ring1][=Branch1][C][C][/C][=Branch1][Ring2][=C][/C][O][/C][Branch1][O][C][C][C][C][Ring1][=C][Branch1][C][C][C][C]
11679714,CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@H]3CC(CNC(=O)[C@@H]4[C@H]([C@H](CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)O)[C@@H](CC6=CC=C(C=C6)O)O)CO)C)O)NCCN,"The molecule is a member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp. It has a role as an antiinfective agent. It is an echinocandin, a homodetic cyclic peptide and an aromatic ether.",355.0,2.9,"InChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1","N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide",[C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][Branch2][#Branch1][O][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch2][=Branch1][#C][C@H1][Branch2][=Branch1][#Branch2][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch2][Ring1][#Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][Ring1][S][=O][C@@H1][Branch1][C][C][O][O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][C][O][N][C][C][N]
2783,CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O,"The molecule is a substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It is a member of ethanolamines, a primary arylamine, a secondary amino compound, an amino alcohol, a substituted aniline and a dichlorobenzene. It is a conjugate base of a clenbuterol(1+).",58.3,2.2,"InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3","1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol",[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch2][Ring1][C][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][N][Cl][O]
70678762,C[C@H]1C=C[C@]2(CCCC[C@@]2([C@H]1C(=O)[C@H]3[C@H]4[C@@]5([C@@H](CCN5C3=O)C(=O)O4)O)C)C,"The molecule is an organic heterotricyclic compound that incorporates a lactam and a gamma-lactone as part of the cyclic system which in turn is attached to a (2,4a,8a-trimethyl-octahydronaphthalen-1-yl)carbonyl group at position 7. It is isolated from Acremonium sp. KY4917 and exhibits antibacterial activity. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a gamma-lactone, a lactam, a tertiary alcohol, a ketone, an organic heterotricyclic compound and a member of octahydronaphthalenes.",83.9,2.9,"InChI=1S/C22H29NO5/c1-12-6-10-20(2)8-4-5-9-21(20,3)15(12)16(24)14-17-22(27)13(19(26)28-17)7-11-23(22)18(14)25/h6,10,12-15,17,27H,4-5,7-9,11H2,1-3H3/t12-,13-,14-,15+,17-,20+,21+,22+/m0/s1","(3R,4S,7R,10R)-3-[(1S,2S,4aR,8aR)-2,4a,8a-trimethyl-1,2,5,6,7,8-hexahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione",[C][C@H1][C][=C][C@][Branch2][Ring2][=N][C][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring2][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][C@H1][C@@][Branch2][Ring1][Ring2][C@@H1][Branch1][#Branch2][C][C][N][Ring1][Branch1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O][Ring1][O][O][C][C]
122706306,C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)C,The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 7beta-hydroxy-3-oxochol-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is an enantiomer of a 3-oxochenodeoxycholoyl-CoA(4-).,438.0,-1.3,"InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(4R)-4-[(5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C@H1][Branch2][#Branch1][=C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C@H1][C@H1][Ring1][=Branch1][C@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][O][C]
652,CC(C(CCCCCC(=O)O)N)N,"The molecule is an amino fatty acid carrying amino substituents at positions 7 and 8. Some of its isomers are naturally occurring intermediates of biotin synthesis, and targets of antimicrobial and herbicide development. It is an amino monocarboxylic acid and an amino fatty acid. It derives from a nonanoic acid. It is a conjugate base of a 7,8-diaminononanoate cation. It is a conjugate acid of a 7,8-diaminononanoate.",89.3,-2.3,"InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)","7,8-diaminononanoic acid",[C][C][Branch1][#C][C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][N][N]
9548784,O[Te]([O-])([O-])([O-])([O-])[O-],The molecule is an orthotellurate ion. It is a conjugate base of an orthotellurate(4-). It is a conjugate acid of an orthotellurate(6-).,136.0,,"InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-5",,[O][Te][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O-1][O-1]
49867229,C1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)COP(=O)(O)O,"The molecule is a nucleoside monophosphate analogue derived from the formal condensation of the N(1)-nitrogen of adenine with 2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranose. It is a nucleoside monophosphate analogue and a bridged compound. It derives from an adenine.",175.0,-3.4,"InChI=1S/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/t6-,7+,10-,11-/m1/s1","[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate",[C][C@][Branch2][Ring2][C][C@H1][Branch2][Ring1][=N][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
5460870,C(CC(=O)N)[C@@H](C(=O)O)[NH3+],The molecule is an optically active form of glutaminium having L-configuration. It is a conjugate acid of a L-glutamine. It is an enantiomer of a D-glutaminium.,108.0,-3.1,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1",[(1S)-4-amino-1-carboxy-4-oxobutyl]azanium,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][NH3+1]
86289088,C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],The molecule is an organophosphate oxoanion that is the tetraanionic form of SAICAR. It is the major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a SAICAR.,275.0,-3.2,"InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1","(2S)-2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioate",[C][=N][C][=Branch2][Ring2][Ring1][=C][Branch2][Ring1][=C][N][Ring1][Branch1][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
6998031,C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O,The molecule is a dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-threonine.,150.0,-4.4,"InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1","(4S)-4-amino-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-oxopentanoic acid",[C][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][O]
467296,COC1=CC(=CC(=C1O)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O,"The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. It has a role as a Camellia sinensis metabolite and an anti-inflammatory agent. It is a member of flavans, a gallate ester, a polyphenol and a monomethoxybenzene. It derives from a (-)-epicatechin.",166.0,1.9,"InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1","[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate",[C][O][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O][C@@H1][C][C][=C][Branch2][Ring1][=N][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][#Branch2][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O]
66093,CCCCC(=O)C1=CC=CC=C1,The molecule is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has a role as a volatile oil component and a plant metabolite.,17.1,3.0,"InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3",1-phenylpentan-1-one,[C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
321,CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C,The molecule is a coproporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a coproporphyrinogen III(4-).,212.0,3.6,"InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)","3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid",[C][C][=C][C][C][=C][Branch2][#Branch1][Branch1][C][=Branch2][=Branch1][#Branch2][=C][Branch1][Ring2][N][Ring1][Branch1][C][C][=C][Branch2][Branch1][#Branch1][C][=Branch2][Branch1][C][=C][Branch1][Ring2][N][Ring1][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch2][Ring1][#Branch2][=C][Branch1][Ring2][N][Ring1][Branch1][C][C][=Branch1][N][=C][Ring2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][N][Ring2][Ring1][N][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C]
66125,CC[N+](C)(C)C.[I-],The molecule is a quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion. It is a quaternary ammonium salt and an iodide salt.,0.0,,"InChI=1S/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1",ethyl(trimethyl)azanium;iodide,[C][C][N+1][Branch1][C][C][Branch1][C][C][C].[I-1]
38362126,C1=CC(=CC=C1CC[C@H](CC/C=C/C2=CC=C(C=C2)O)O)O,"The molecule is a diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis and has been shown to inhibit NO production. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a secondary alcohol.",60.7,4.2,"InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+/t17-/m0/s1","4-[(E,3S)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol",[C][=C][C][=Branch2][Ring1][O][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Branch1][S][C][C][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O]
13996693,CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O)O,"The molecule is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of oxolanes, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a cycloastragenol.",234.0,1.8,"InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1","[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate",[C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch2][Branch2][Branch2][C@@H1][Branch2][Branch2][Ring1][C][O][C@H1][Ring1][=Branch1][O][C@H1][C][C][C@][C][C@][Ring1][Ring1][C][C][C@@][Branch2][=Branch1][=C][C@H1][Branch2][Branch1][=Branch1][C@H1][Branch2][Ring2][P][C][C@][Ring1][Branch1][Branch2][Ring2][=Branch2][C@@H1][Ring1][=Branch2][C][C@@H1][Branch1][N][C@H1][Ring1][=C][C][Ring2][Ring1][C][Branch1][C][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][O][C@][Branch1][P][C][C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][O][C][C][O][O]
339496,C1=CC=C2C(=C1)C(=O)OI2(=O)O,The molecule is a benziodoxole compound having hydroxy and oxo substituents at the 1-position and an oxo substituent at the 3-position. It is a tautomer of an ortho-iodylbenzoic acid.,63.6,1.4,"InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)","1-hydroxy-1-oxo-1lambda5,2-benziodoxol-3-one",
91855786,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)O,"The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid, an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid and an enol. It derives from a N-acetyl-alpha-D-glucosamine.",267.0,-4.3,"InChI=1S/C14H21NO15S/c1-3(17)15-5-6(18)9(4(2-16)27-13(5)23)28-14-11(30-31(24,25)26)8(20)7(19)10(29-14)12(21)22/h4-6,8-9,11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6-,8+,9-,11-,13+,14-/m1/s1","(2R,3R,4R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][S][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C][=Branch1][N][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O]
53477461,CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO,"The molecule is a hydroperoxyicosapentaenoic acid that is (5Z,8Z,11Z,14Z,16E)-icosapentaenoic acid in which the pro-R hydrogen at position 18 has been replaced by a hydroperoxy group. One of the two stereoisomers formed when acetylated COX2 oxidises the omega-3 fatty acid EPA. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.",66.8,4.6,"InChI=1S/C20H30O4/c1-2-19(24-23)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22/h4-7,10-13,15,17,19,23H,2-3,8-9,14,16,18H2,1H3,(H,21,22)/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m1/s1","(5Z,8Z,11Z,14Z,16E,18R)-18-hydroperoxyicosa-5,8,11,14,16-pentaenoic acid",
72193751,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA.",400.0,1.9,"InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
9905162,C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O,"The molecule is a polyketide that is monacolin L bearing an additional hydroxy substituent at position 8. It has a role as an antimicrobial agent, a fungal metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a secondary alcohol, a polyketide, a carbobicyclic compound, a member of 2-pyranones and a member of hexahydronaphthalenes. It derives from a monacolin L.",66.8,2.3,"InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1","(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one",[C][C@@H1][C][C@@H1][Branch2][Ring1][P][C@@H1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C@@H1][C][C@H1][Branch1][=Branch2][C][C][=Branch1][C][=O][O][Ring1][#Branch1][O][O]
11638,CF,"The molecule is a member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom. It has a role as a refrigerant. It is a member of fluoromethanes, a fluorohydrocarbon and a member of methyl halides.",0.0,0.6,InChI=1S/CH3F/c1-2/h1H3,fluoromethane,[C][F]
38779,CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl,"The molecule is an organic thiophosphate, an organophosphate insecticide, an organochlorine insecticide and a member of monochlorobenzenes. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 4-bromo-2-chlorophenol.",60.8,4.7,"InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3",4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene,[C][C][C][S][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br][Cl]
71728428,C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N,The molecule is an oligopeptide comprising nine D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.,632.0,-9.6,"InChI=1S/C45H65N9O28/c46-19(37(65)66)1-10-28(55)47-20(38(67)68)2-11-29(56)48-21(39(69)70)3-12-30(57)49-22(40(71)72)4-13-31(58)50-23(41(73)74)5-14-32(59)51-24(42(75)76)6-15-33(60)52-25(43(77)78)7-16-34(61)53-26(44(79)80)8-17-35(62)54-27(45(81)82)9-18-36(63)64/h19-27H,1-18,46H2,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/t19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1",(2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid,[C][Branch2][#Branch2][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch2][#Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][#Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][#Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][#Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][#Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
137333890,CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)OC)C=C1,"The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-(3-methoxyanilino)pyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a CLK4 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a pyrazolopyridazine, an aromatic ether, a substituted aniline, a secondary amino compound and a member of pyrimidines.",86.5,3.1,"InChI=1S/C19H18N6O2/c1-3-27-18-8-7-17-15(12-21-25(17)24-18)16-9-10-20-19(23-16)22-13-5-4-6-14(11-13)26-2/h4-12H,3H2,1-2H3,(H,20,22,23)","4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine",[C][C][O][C][=N][N][C][=Branch2][Ring1][#C][=C][Branch1][Branch1][C][=N][Ring1][Branch1][C][=N][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Branch2]
23391637,C(COCC(COCCO)(COCCO)COCCO)O,The molecule is a hydroxypolyether in which a hydroxy-poly(ethylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. It has a role as a crystallisation adjutant.,118.0,-3.0,"InChI=1S/C13H28O8/c14-1-5-18-9-13(10-19-6-2-15,11-20-7-3-16)12-21-8-4-17/h14-17H,1-12H2","2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethanol",[C][Branch2][Ring1][Branch2][C][O][C][C][Branch1][=Branch1][C][O][C][C][O][Branch1][=Branch1][C][O][C][C][O][C][O][C][C][O][O]
6420179,C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O,The molecule is an alditol 5-phosphate and a xylitol phosphate. It derives from a xylitol. It is a conjugate acid of a xylitol 5-phosphate(2-).,148.0,-4.1,"InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1","[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate",[C][Branch2][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][O]
3672,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,"The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a xenobiotic, an environmental contaminant, a radical scavenger and a drug allergen. It derives from a propionic acid. It is a conjugate acid of an ibuprofen(1-).",37.3,3.5,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)",2-[4-(2-methylpropyl)phenyl]propanoic acid,[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][O]
91826539,CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N,The molecule is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.,1200.0,-9.7,"InChI=1S/C136H216N40O34/c1-11-76(8)111(131(205)170-110(75(6)7)130(204)173-113(78(10)178)133(207)175-58-30-42-97(175)126(200)161-89(41-28-56-149-136(146)147)120(194)172-112(77(9)177)134(208)176-59-31-44-99(176)135(209)210)171-125(199)95(64-101(144)181)165-123(197)93(62-81-45-47-83(179)48-46-81)163-121(195)91(60-79-32-14-12-15-33-79)162-122(196)92(61-80-34-16-13-17-35-80)164-124(198)94(63-82-66-148-72-155-82)166-128(202)108(73(2)3)169-129(203)109(74(4)5)168-127(201)98-43-29-57-174(98)132(206)96(65-102(145)182)167-119(193)90(49-50-100(143)180)160-107(187)71-154-118(192)88(40-22-27-55-141)159-106(186)70-153-117(191)87(39-21-26-54-140)158-105(185)69-152-116(190)86(38-20-25-53-139)157-104(184)68-151-115(189)85(37-19-24-52-138)156-103(183)67-150-114(188)84(142)36-18-23-51-137/h12-17,32-35,45-48,66,72-78,84-99,108-113,177-179H,11,18-31,36-44,49-65,67-71,137-142H2,1-10H3,(H2,143,180)(H2,144,181)(H2,145,182)(H,148,155)(H,150,188)(H,151,189)(H,152,190)(H,153,191)(H,154,192)(H,156,183)(H,157,184)(H,158,185)(H,159,186)(H,160,187)(H,161,200)(H,162,196)(H,163,195)(H,164,198)(H,165,197)(H,166,202)(H,167,193)(H,168,201)(H,169,203)(H,170,205)(H,171,199)(H,172,194)(H,173,204)(H,209,210)(H4,146,147,149)/t76?,77?,78?,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,108-,109-,110-,111-,112-,113-/m0/s1","(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid",[C][C][C][Branch1][C][C][C@@H1][Branch2][#Branch1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N]
101987000,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O,"The molecule is a triterpenoid saponin that is composed of soyasapogenol A having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol A.",315.0,1.2,"InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61)/t20-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1","(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid",[C][C@H1][C@@H1][Branch2][#Branch2][C][C@H1][Branch2][=Branch2][=N][C@H1][Branch2][=Branch2][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch2][O][C@H1][Branch2][Branch2][=Branch1][C@H1][Branch2][#Branch1][S][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][#Branch1][Branch1][C@@H1][Branch2][=Branch1][S][C@H1][Branch2][=Branch1][#Branch1][O][C@H1][Ring1][=Branch1][O][C@H1][C][C][C@][Branch2][Branch1][#Branch2][C@H1][Branch1][=Branch2][C@@][Ring1][=Branch1][Branch1][C][C][C][O][C][C][C@@][Branch2][Ring2][Branch2][C@@H1][Ring1][#Branch2][C][C][=C][C@][Ring1][=Branch1][Branch2][Ring1][O][C][C][C@@][Branch2][Ring1][Ring2][C@H1][Ring1][=Branch1][C][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O][C][O][O][O][O][O][O]
86583406,CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])[O-],"The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate.",125.0,14.4,"InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43)/p-2/t36-/m1/s1",[(2R)-3-heptadecanoyloxy-2-octadecanoyloxypropyl] phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
20603332,CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O,"The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid (HP-DO3A). It is a conjugate base of a H3HP-DO3A.",154.0,-6.2,"InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3","2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate",[C][C][Branch2][Ring2][=Branch2][C][N][C][C][N][Branch2][Ring1][O][C][C][N][Branch1][S][C][C][N][Branch1][Branch1][C][C][Ring1][N][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][O]
70789028,CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O,The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-). It derives from a N-hexadecanoylsphinganine.,209.0,9.5,"InChI=1S/C40H80NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(42)32(31-51-53(49,50)52-40-38(47)36(45)35(44)37(46)39(40)48)41-34(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,35-40,42,44-48H,3-31H2,1-2H3,(H,41,43)(H,49,50)/p-1/t32-,33+,35?,36-,37+,38+,39+,40?/m0/s1","[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Branch1][Branch2][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
5460212,C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N/C=N\\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N,The molecule is a 1-(phosphoribosyl)imidazolecarboxamide that is the 5-(5-phospho-beta-D-ribosylamino)methylidene derivative of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-).,318.0,-7.0,"InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1","[(2R,3S,4R,5R)-5-[(Z)-[[5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",
5321164,C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of aureusidin via a glycosidic linkage. It is a beta-D-glucoside and a hydroxyaurone. It derives from an aureusidin.,186.0,0.9,"InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1","(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one",
11027987,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)CO)O)O,"The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a lactose and a beta-D-GlcpNAc-(1->6)-beta-D-Galp.",278.0,-6.9,"InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)10(25)6(2-22)35-19(9)33-4-8-11(26)13(28)16(31)20(36-8)37-17-7(3-23)34-18(32)15(30)14(17)29/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10-,11+,12-,13+,14-,15-,16-,17-,18?,19-,20+/m1/s1","N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][N][C@@H1][Branch2][Branch1][#Branch1][C@H1][Branch2][Ring2][P][O][C@H1][Ring1][=Branch1][O][C][C@@H1][C@@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][=C][O][C][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][O][O][O][C][O][O][O]
134160281,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)OCCCCCN)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O,"The molecule is a linear trisaccharide derivative consisting of N-acetyl-alpha-D-glucosamine, alpha-L-rhamnose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2) and (1->4) with the N-acetylgalactosamine residue linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.",281.0,-5.2,"InChI=1S/C27H49N3O15/c1-11-18(35)22(39)24(45-26-16(29-12(2)33)20(37)19(36)14(9-31)42-26)27(41-11)44-23-15(10-32)43-25(40-8-6-4-5-7-28)17(21(23)38)30-13(3)34/h11,14-27,31-32,35-39H,4-10,28H2,1-3H3,(H,29,33)(H,30,34)/t11-,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24+,25+,26+,27-/m0/s1","N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6R)-5-acetamido-6-(5-aminopentoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C@H1][C@@H1][Branch2][=Branch1][O][C@H1][Branch2][=Branch1][=Branch1][C@H1][Branch2][Ring2][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][N][C][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O]
139600860,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,"The molecule is a glycophytoceramide having a 4-O-(4-fluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.",158.0,17.6,"InChI=1S/C57H104FNO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(62)59-49(53(63)50(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-55(65)54(64)56(51(44-60)68-57)66-45-47-40-42-48(58)43-41-47/h40-43,49-51,53-57,60-61,63-65H,3-39,44-46H2,1-2H3,(H,59,62)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1","N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch1][C][O][C@@H1][C@@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][O][O][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
21636178,C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C)OC(=O)C,"The molecule is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L. and Vitex agnus-castus It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is an acetate ester, a carbobicyclic compound, a labdane diterpenoid, a tertiary alcohol and a butenolide.",72.8,3.8,"InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1","[(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate",[C][C@@H1][C][C@H1][Branch2][Ring2][Branch1][C@@H1][C@@][Branch2][Ring1][Ring1][C@][Ring1][=Branch1][Branch1][=N][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][Branch1][O][C][C][C][C][Ring1][S][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C]
20843327,CC/C=C\\C[C@H]1/C(=C/C=C\\CCCCCCCC(=O)[O-])/O1,"The molecule is an octadecanoid anion that is the conjugate base of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid.",52.7,5.7,"InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14-/t16-/m0/s1","(Z,11Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate",
16898,CCCCCCCCCCCCCCCCCCCCC(=O)O,The molecule is a long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a henicosanoate.,37.3,9.1,"InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)",henicosanoic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
132282120,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)[O-])O)O,"The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#10.",99.0,2.3,"InChI=1S/C15H28O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h11-13,15-17H,2-10H2,1H3,(H,18,19)/p-1/t11-,12+,13+,15+/m0/s1","9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoate",[C][C@H1][C@@H1][Branch2][Ring1][O][C][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
53477645,CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)COCCOCCNC(=O)[C@H](CS)N)CCSC,"The molecule is a heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group. It has a role as a hapten.",440.0,0.9,"InChI=1S/C57H80N10O17S2/c1-5-32(2)47-55(79)61-40(19-24-86-4)57(81)84-29-45(54(78)63-42(27-36-13-17-38(71)18-14-36)51(75)62-43(52(76)66-47)25-34-9-7-6-8-10-34)65-56(80)48(33(3)69)67-53(77)44(28-68)64-50(74)41(26-35-11-15-37(70)16-12-35)60-46(72)30-83-23-22-82-21-20-59-49(73)39(58)31-85/h6-18,32-33,39-45,47-48,68-71,85H,5,19-31,58H2,1-4H3,(H,59,73)(H,60,72)(H,61,79)(H,62,75)(H,63,78)(H,64,74)(H,65,80)(H,66,76)(H,67,77)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,47-,48-/m0/s1","(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide",[C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch2][O][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][C][S][C]
90659878,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O,The molecule is an 1-acyl-sn-glycero-3-phosphoserine(1-) in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine.,173.0,1.7,"InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1","(2S)-2-azaniumyl-3-[[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate",
442260,COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O,"The molecule is a flavan glycoside that is (2S)-flavan substituted by a methoxy group at position 4', hydroxy groups at positions 7 and 5' and a beta-D-glucopyranosyloxy group at position 3 respectively. It has a role as a plant metabolite. It is a hydroxyflavan, a methoxyflavan, a beta-D-glucoside, a monosaccharide derivative and a flavan glycoside. It derives from a (2S)-flavan.",158.0,0.9,"InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1","(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",[C][O][C][=C][Branch2][Branch1][Ring1][C][=C][Branch2][Ring1][O][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C][C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][O]
102067377,C(CCN)C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N,The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a L-lysine and a D-glutamic acid.,156.0,-6.3,"InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8+/m0/s1","(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioic acid",[C][Branch1][Ring2][C][C][N][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N]
102164179,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O,"The molecule is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid carrying an oxo substituent at position 5. An intermediate of specialised proresolving mediators. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate.",54.4,4.4,"InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+","(6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoic acid",
69248,C1[C@H](NCC1O)C(=O)O,"The molecule is the L-stereoisomer of 4-hydroxyproline. It is a 4-hydroxyproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-hydroxy-L-prolinate. It is an enantiomer of a 4-hydroxy-D-proline. It is a tautomer of a 4-hydroxy-L-proline zwitterion.",69.6,-3.3,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1",(2S)-4-hydroxypyrrolidine-2-carboxylic acid,[C][C@H1][Branch1][#Branch1][N][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][O]
445282,CS(=O)(=O)CC[C@@H](C(=O)O)N,"The molecule is an L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It has a role as an animal metabolite. It is a L-methionine derivative, a non-proteinogenic L-alpha-amino acid and a methionine sulfone. It is a tautomer of a methionine sulfone zwitterion.",106.0,-3.1,"InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",(2S)-2-amino-4-methylsulfonylbutanoic acid,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
7583,C1=CC=C(C=C1)OC2=CC=CC=C2,The molecule is an aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla. It has a role as a plant metabolite.,9.2,4.2,InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,phenoxybenzene,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
102030,C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O,"The molecule is a 16alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid, a 3beta-hydroxy-Delta(5)-steroid and a secondary alpha-hydroxy ketone. It has a role as a human metabolite and a mouse metabolite.",57.5,2.7,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1","(3S,8R,9S,10R,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one",[C][C@][C][C][C@@H1][Branch2][Ring1][=N][C][C][Ring1][=Branch1][=C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C][C@][Branch1][=N][C@H1][Ring1][=Branch1][C][C@H1][Branch1][Branch1][C][Ring1][Branch1][=O][O][C][O]
5312868,CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O,The molecule is a very long-chain fatty acid that is lignoceric acid bearing an (R)-2-hydroxy substituent. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a (R)-2-hydroxylignocerate.,57.5,10.7,"InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)/t23-/m1/s1",(2R)-2-hydroxytetracosanoic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
7418,CC1=CC(=CC=C1)C(=O)O,The molecule is a methylbenzoic acid carrying a methyl substituent at position 3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a m-toluate.,37.3,2.4,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",3-methylbenzoic acid,[C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
6885,C1C2=CC=CC=C2C(=O)O1,"The molecule is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.",26.3,0.8,"InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2",3H-2-benzofuran-1-one,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][#Branch2]
53239741,C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3CCCCC3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O,"The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.",751.0,-14.8,"InChI=1S/C70H116N18O28/c1-34(79-66(110)44(26-37-13-14-37)82-49(92)28-73)60(104)75-29-52(95)83-45(25-36-9-4-3-5-10-36)67(111)85-40(16-15-38(27-72)115-70-59(103)58(102)57(101)47(33-89)116-70)62(106)77-31-50(93)80-42(18-21-54(97)98)64(108)84-41(17-20-48(74)91)63(107)78-32-53(96)88-24-8-12-46(88)68(112)86-39(11-6-7-23-71)61(105)76-30-51(94)81-43(19-22-55(99)100)65(109)87-56(35(2)90)69(113)114/h34-47,56-59,70,89-90,101-103H,3-33,71-73H2,1-2H3,(H2,74,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,110)(H,80,93)(H,81,94)(H,82,92)(H,83,95)(H,84,108)(H,85,111)(H,86,112)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59+,70+/m0/s1","(4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-cyclopropylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid",[C][C@H1][Branch2][=N][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=C][C][C][C@H1][Branch1][Ring1][C][N][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][O]
83887,C([C@H](C(=O)O)N)C(=O)O,The molecule is the D-enantiomer of aspartic acid. It has a role as a mouse metabolite. It is an aspartic acid and a D-alpha-amino acid. It is a conjugate acid of a D-aspartate(1-). It is an enantiomer of a L-aspartic acid.,101.0,-2.8,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",(2R)-2-aminobutanedioic acid,[C][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O]
443629,C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO,"The molecule is a member of the class of validamycins that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which the hydroxy group at position 1 has been converted to its beta-D-glucoside and in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It is the major validamycin produced by Streptomyces hygroscopicus. It has a role as an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor, an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor and an antifungal agrochemical. It is a member of validamycins, a secondary amino compound, a polyol and an antibiotic fungicide. It is a conjugate base of a validamycin A(1+).",253.0,-6.3,"InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1","(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][C@@H1][Branch2][Branch1][N][C@H1][Branch2][Ring2][C][C@@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@H1][Ring1][=Branch1][N][C@H1][C][=C][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][O]
91825578,CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC)O,The molecule is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octanoyl; major species at pH 7.3. It is a conjugate base of a N-octanoylsphingosine 1-phosphate.,122.0,7.3,"InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/p-2/b21-19+/t24-,25+/m0/s1","[(E,2S,3R)-3-hydroxy-2-(octanoylamino)octadec-4-enyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][O]
9841162,COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O,"The molecule is a lignan that consists of 1,2,3,4-tetrahydronaphthalene substituted by a hydroxy group at position 7, hydroxymethyl groups at positions 2 and 3, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a pentol, a polyphenol and a primary alcohol.",110.0,1.7,"InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1","4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol",[C][O][C][=C][Branch2][Ring2][=Branch1][C][=C][C@@H1][Branch2][Ring1][C][C@H1][Branch1][=N][C@@H1][Branch1][Branch2][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][O][C][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O]
71627238,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@@H]5O)CO)O)O)CO)CO)O)O)O)O,"The molecule is a branched pentasaccharide consisting of alpha-L-rhamnose, beta-D-glucose and two alpha-D-glucose residues in (1->3), (1->4) and (1->2) sequence, to the non-reducing-end glucose residue of which is also linked (1->3) an alpha-L-rhamnose residue.",387.0,-8.5,"InChI=1S/C30H52O24/c1-6-11(34)15(38)18(41)27(46-6)52-23-14(37)9(4-32)49-29(20(23)43)51-22-10(5-33)50-30(54-25-17(40)13(36)8(3-31)48-26(25)45)21(44)24(22)53-28-19(42)16(39)12(35)7(2)47-28/h6-45H,3-5H2,1-2H3/t6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28-,29-,30+/m0/s1","(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@@H1][Branch2][Branch2][Ring2][C@H1][Branch2][#Branch1][#C][C@H1][Branch2][#Branch1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][=Branch1][=N][C@H1][Branch2][=Branch1][#Branch1][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][Branch1][#Branch1][O][C@@H1][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][=Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@@H1][Ring1][=Branch1][O][C][O][O][O][C][O][C][O][O][O][O][O]
25246274,C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH+]=CN,The molecule is conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups in anionic form and the imine nitrogen protonated. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of a N-formimidoyl-L-glutamic acid.,120.0,0.2,"InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1",(2S)-2-(aminomethylideneazaniumyl)pentanedioate,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][=C][N]
91825749,C[C@H](CC[C@@H]([C@@H](C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,"The molecule is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 27 and has S-configuration at position 25. It has a role as a human xenobiotic metabolite. It is an oxysterol, a cholestanoid, a 3beta-sterol, a 24-hydroxy steroid, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.",60.7,5.8,"InChI=1S/C27H46O3/c1-17(5-10-25(30)18(2)16-28)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-30H,5,7-16H2,1-4H3/t17-,18+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1","(2S,3S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,3-diol",[C][C@H1][Branch1][=N][C][C][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
86341926,CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C[C@H]2CN=C(N2)N)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC3=CC=CC=C3)NC)C,"The molecule is a cyclodepsipeptide that is isolated from the previously unculturable bacterial species Eleftheria terrae and is active against gram-positive bacteria. It has a role as an antibacterial agent. It is a peptide antibiotic, a cyclodepsipeptide and a macrocycle.",463.0,0.1,"InChI=1S/C58H95N15O15/c1-12-28(5)42(70-49(79)37(61-11)23-34-19-17-16-18-20-34)53(83)67-39(26-74)51(81)65-36(21-22-41(59)76)48(78)69-44(30(7)14-3)55(85)71-43(29(6)13-2)54(84)68-40(27-75)52(82)73-46-33(10)88-57(87)45(31(8)15-4)72-50(80)38(24-35-25-62-58(60)64-35)66-47(77)32(9)63-56(46)86/h16-20,28-33,35-40,42-46,61,74-75H,12-15,21-27H2,1-11H3,(H2,59,76)(H,63,86)(H,65,81)(H,66,77)(H,67,83)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,80)(H,73,82)(H3,60,62,64)/t28-,29-,30-,31-,32-,33-,35-,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+/m0/s1","(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide",[C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch2][#Branch2][=Branch2][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][P][C][C@H1][C][N][=C][Branch1][Ring2][N][Ring1][Branch1][N][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C]
71581163,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-).",389.0,5.6,"InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4,7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenethioate",
24459,Cl[Pb]Cl,The molecule is an inorganic chloride consisting of two chlorine atoms covalently bound to a central lead atom. It is a lead coordination entity and an inorganic chloride.,0.0,,InChI=1S/2ClH.Pb/h2*1H;/q;;+2/p-2,dichlorolead,[Cl][Pb][Cl]
91772,CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O,"The molecule is an N-sulfonylurea that is N-(2-carboxybenzenesulfonyl)urea bearing additional methyl and 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituents at position N3. A foliar acting, post-emergence herbicide used to control broad-leaved weeds in cereals, normally used as the methyl variant. It has a role as a herbicide. It is a N-sulfonylurea, a methoxy-1,3,5-triazine and a member of benzoic acids.",160.0,0.9,"InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)","2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoic acid",[C][C][=N][C][=Branch1][#Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
71768063,C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O,"The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.",120.0,2.5,"InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-15,21-22,24,26-28,33,36-37H,8,12-13H2,1-4H3,(H,34,39)/b10-7+/t15-,21-,22-,24-,26+,27-,28+,32+/m0/s1","(1R,4S,8S,9S,11E,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11,15-triene-2,5,20-trione",[C][C@H1][C][/C][=C][/C@H1][C@@H1][Branch2][Branch1][=N][C][=Branch2][Branch1][Branch2][=C][Branch2][Branch1][Ring1][C@@H1][C@@][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][C@H1][Ring1][#C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][Branch1][=O][O][C][C][=Branch1][C][=O][N][C@H1][Ring1][P][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][O]
23615388,C1=C(NC=N1)C[C@@H](C(=O)[O-])O,The molecule is the conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3. It is a conjugate base of a (S)-3-(imidazol-5-yl)lactic acid.,89.0,0.0,"InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/t5-/m0/s1",(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoate,[C][=C][Branch1][=Branch1][N][C][=N][Ring1][Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
766745,COC1=C(C=C(C=C1)/C=C/C(=O)OC)OC,"The molecule is an alkyl cinnamate obtained by the formal condensation of carboxy group of 3,4-dimethoxycinnamic acid with methanol. It is an alkyl cinnamate and a dimethoxybenzene. It derives from a 3,4-dimethoxycinnamic acid.",44.8,2.2,"InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+","methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate",[C][O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][O][C]
72715810,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).",152.0,9.9,"InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/p-1/t31-,32+/m0/s1","[(2S)-2,3-dihydroxypropyl] [(2R)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][Ring1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
890,C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,"The molecule is a myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated. It has a role as an iron chelator, an antineoplastic agent, a signalling molecule, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a myo-inositol hexakisphosphate(12-).",401.0,-10.3,"InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)","(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate",[C][Branch2][Branch1][S][C][Branch2][Branch1][Ring1][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][=Branch2][C][Branch1][=N][C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
86289706,C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC/C=C/C(=O)O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,19R)-19-hydroxyicos-2-enoic acid. It is a conjugate acid of an ascr#35(1-).",96.2,7.4,"InChI=1S/C26H48O6/c1-21(31-26-24(28)20-23(27)22(2)32-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,21-24,26-28H,3-16,18,20H2,1-2H3,(H,29,30)/b19-17+/t21-,22+,23-,24-,26-/m1/s1","(E,19R)-19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyicos-2-enoic acid",[C][C@H1][C@@H1][Branch2][Ring2][Branch2][C][C@H1][Branch2][Ring2][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][O]
54676254,CC(C1=C(C2=C(C=C(C=C2)O)OC1=O)O)/C(=C/C/C=C(\\C)/CC(=O)C=C(C)C)/C,"The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin substituted by a 1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effects on the production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a hydroxycoumarin and a ketone.",83.8,5.4,"InChI=1S/C24H28O5/c1-14(2)11-19(26)12-15(3)7-6-8-16(4)17(5)22-23(27)20-10-9-18(25)13-21(20)29-24(22)28/h7-11,13,17,25,27H,6,12H2,1-5H3/b15-7+,16-8+","4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one",
25245616,CC1=C(SC=N1)CCOP(=O)([O-])[O-],The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-methyl-5-(2-phosphonooxyethyl)thiazole; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-methyl-5-(2-phosphonooxyethyl)thiazole.,114.0,-0.4,"InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2","2-(4-methyl-1,3-thiazol-5-yl)ethyl phosphate",[C][C][=C][Branch1][=Branch1][S][C][=N][Ring1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
42433476,COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O,"The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-galactosyl residue. It has a role as a metabolite. It is a beta-L-galactoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from an isorhamnetin and a beta-L-galactose.",196.0,0.7,"InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m0/s1","5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",[C][O][C][=C][Branch2][Branch1][=Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O][O][C@@H1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
129320393,C/C=C/C=C/C=C/[C@H](C/C=C/CN)O,"The molecule is an amino alcohol that is dodeca-2,6,8,10-tetraen-1-amine in which all four double bonds have trans configuration and in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is a primary allylic alcohol, a primary amino compound, an olefinic compound and an amino alcohol. It is a conjugate base of a (2E,5S,6E,8E,10E)-1-ammoniododeca-2,6,8,10-tetraen-5-ol.",46.2,1.6,"InChI=1S/C12H19NO/c1-2-3-4-5-6-9-12(14)10-7-8-11-13/h2-9,12,14H,10-11,13H2,1H3/b3-2+,5-4+,8-7+,9-6+/t12-/m1/s1","(2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol",[C][/C][=C][/C][=C][/C][=C][/C@H1][Branch1][=Branch1][C][/C][=C][/C][N][O]
51351675,CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O,The molecule is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 6). It is an [8)-alpha-Neu5Ac-(2->]n and an amino hexasaccharide.,905.0,-15.8,"InChI=1S/C66H104N6O49/c1-19(79)67-37-25(85)7-61(110,55(98)99)116-50(37)44(93)32(14-74)111-63(57(102)103)9-27(87)39(69-21(3)81)52(118-63)46(95)34(16-76)113-65(59(106)107)11-29(89)41(71-23(5)83)54(120-65)48(97)36(18-78)115-66(60(108)109)12-30(90)42(72-24(6)84)53(121-66)47(96)35(17-77)114-64(58(104)105)10-28(88)40(70-22(4)82)51(119-64)45(94)33(15-75)112-62(56(100)101)8-26(86)38(68-20(2)80)49(117-62)43(92)31(91)13-73/h25-54,73-78,85-97,110H,7-18H2,1-6H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,61+,62+,63+,64+,65+,66+/m0/s1","(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][S][=N][C][C@@][Branch2][#C][S][O][C@H1][Ring1][=Branch1][C@@H1][Branch2][#C][#Branch1][C@@H1][Branch1][Ring1][C][O][O][C@@][Branch2][=C][Branch2][C][C@@H1][Branch2][=C][C][C@H1][Branch2][=N][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch2][N][=N][C@@H1][Branch1][Ring1][C][O][O][C@@][Branch2][O][=C][C][C@@H1][Branch2][O][Branch2][C@H1][Branch2][#Branch2][=C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch2][#Branch2][Ring1][C@@H1][Branch1][Ring1][C][O][O][C@@][Branch2][=Branch2][Ring2][C][C@@H1][Branch2][Branch2][=C][C@H1][Branch2][Branch2][Ring2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch2][#Branch1][=Branch2][C@@H1][Branch1][Ring1][C][O][O][C@@][Branch2][=Branch1][#Branch2][C][C@@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch2][Ring2][#C][C@@H1][Branch1][Ring1][C][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O]
10877230,C(CC(=O)O)/C=C/C(=O)O,The molecule is a hexenedioic acid where the C=C double bond is located at the 2-position. It is a conjugate acid of a hex-2-enedioate.,74.6,0.0,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+",(E)-hex-2-enedioic acid,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][/C][=C][/C][=Branch1][C][=O][O]
46878552,C[N@@+]1(CCC2=CC(=C(C(=C2[C@@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-],"The molecule is the dichloride salt of (1S,2R,1'S,2'R)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium chloride.",163.0,,"InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m0../s1","bis[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride",[C][N@@+1][Branch2][Branch1][C][C][C][C][=C][C][=Branch2][Ring2][Branch2][=C][Branch2][Ring2][C][C][=Branch2][Ring1][N][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][O][C][O][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C][N@+1][Branch2][Branch1][C][C][C][C][=C][C][=Branch2][Ring2][Branch2][=C][Branch2][Ring2][C][C][=Branch2][Ring1][N][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][O][C][O][C][C].[Cl-1].[Cl-1]
46173511,[C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O,"The molecule is a carbohydrate acid anion that is the conjugate base of D-galactopyranuronic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-galactopyranuronic acid.",130.0,-1.7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1","(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate",[C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@H1][Branch1][#Branch2][O][C][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O-1][O][O]
643956,C1=CC2=C(C(=C1)Cl)NC=C2CC(C(=O)O)N,"The molecule is a tryptophan derivative having a chloro substituent at the 7-position of the indole ring. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid, a chloroindole and an organochlorine compound.",79.1,-0.4,"InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)",2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid,[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][N][C][=C][Ring1][Branch2][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
46906075,CN=C(N)NCCC[C@@H](C(=O)[O-])[NH3+],The molecule is the zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a member of guanidines and an amino acid zwitterion. It is a conjugate base of a (2S)-2-ammonio-5-{[iminio(methylamino)methyl]amino}pentanoate. It is a tautomer of a N(omega)-methyl-L-arginine.,118.0,-3.1,"InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1",(2S)-2-azaniumyl-5-[(N'-methylcarbamimidoyl)amino]pentanoate,[C][N][=C][Branch1][C][N][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
24742076,[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O,"The molecule is octaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate.",330.0,-8.7,"InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3?,4-,5+,6?/m0/s1","[(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-triphosphonatooxycyclohexyl] phosphate",[C@H1][Branch2][Branch1][#Branch1][C@H1][Branch2][Ring2][#Branch2][C][Branch2][Ring1][=N][C@H1][Branch1][P][C@H1][Branch1][=N][C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
15257197,C1=CC2=C(C=CC(=C2N=C1)OCC(=O)O)Cl,"The molecule is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a carboxymethoxy group at position 8. It has a role as a herbicide safener. It is an aromatic ether, a monocarboxylic acid, an organochlorine compound and a member of quinolines.",59.4,2.8,"InChI=1S/C11H8ClNO3/c12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h1-5H,6H2,(H,14,15)",2-(5-chloroquinolin-8-yl)oxyacetic acid,[C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][Cl]
129626663,C(CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)O)CCO,"The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,14Z)-icosatrienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate.",70.1,3.8,"InChI=1S/C20H32O4/c21-17-13-9-5-4-7-11-15-19-18(24-19)14-10-6-2-1-3-8-12-16-20(22)23/h1,3,6-7,10-11,18-19,21H,2,4-5,8-9,12-17H2,(H,22,23)/b3-1-,10-6-,11-7-","(5Z,8Z)-10-[3-[(Z)-8-hydroxyoct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid",
7945,CCOC(=O)CC(C)C,The molecule is the fatty acid ethyl ester of isovaleric acid. It has a role as a metabolite. It derives from an isovaleric acid.,26.3,1.7,"InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3",ethyl 3-methylbutanoate,[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C]
15940186,C=CC[NH+]1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O,The molecule is an ammonium ion resulting from the protonation of the nitrogen of naloxone. It is a conjugate acid of a naloxone.,71.2,2.1,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1","(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one",[C][=C][C][NH1+1][C][C][C@][C@@H1][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch2][Ring1][#Branch1][C@H1][Ring1][O][C][C][=C][Ring1][O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][Ring1][S][O]
10358776,CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O,"The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a ethoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enol ether, a member of 1,4-benzoquinones and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.",63.6,6.1,"InChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(19(15)22)23-4-2/h14,21H,3-13H2,1-2H3","5-ethoxy-2-hydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione",[C][C][C][C][C][C][C][C][C][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C][C][O]
442813,COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"The molecule is a 4'-methoxyisoflavone that is formononetin attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a formononetin.",135.0,1.0,"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1","3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
167305,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[OH-].[K+].[K+],"The molecule is the compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It contains a clorazepate monopotassium.",82.6,,"InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2","dipotassium;7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Ring1][Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][O-1].[OH1-1].[K+1].[K+1]
5282729,CCCCCCCCC/C=C/C(=O)O,"The molecule is a dodecenoic acid having its double bond at position 2. It is a dodecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.",37.3,4.8,"InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+",(E)-dodec-2-enoic acid,[C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
131801230,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.",660.0,4.3,"InChI=1S/C90H156N3O39P5/c1-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)46-47-119-136(115,116)132-137(117,118)131-90-80(93-70(15)100)84(107)86(75(50-96)127-90)129-89-79(92-69(14)99)85(108)87(76(51-97)126-89)130-135(113,114)123-55-72(102)54-121-133(109,110)120-52-71(101)53-122-134(111,112)124-56-77(81(104)73(103)48-94)128-88-78(91-68(13)98)83(106)82(105)74(49-95)125-88/h26,28,30,32,34,36,38,40,42,44,46,71-90,94-97,101-108H,16-25,27,29,31,33,35,37,39,41,43,45,47-56H2,1-15H3,(H,91,98)(H,92,99)(H,93,100)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/p-5/b58-28+,59-30+,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-/t71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90+/m0/s1","[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[[(2R)-3-[[(2S)-3-[[(2S,3R,4R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxypentoxy]-oxidophosphoryl]oxy-2-hydroxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropoxy]-oxidophosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate",
49792018,C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)OP(=O)(O)O)O,"The molecule is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.",457.0,-16.0,"InChI=1S/C20H39N2O25P3/c21-9-12(27)11(26)7(42-18(9)47-50(37,38)39)3-40-17-10(22)13(28)16(46-49(34,35)36)8(43-17)4-41-20(19(29)30)1-5(24)15(45-48(31,32)33)14(44-20)6(25)2-23/h5-18,23-28H,1-4,21-22H2,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,20-/m1/s1","(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-phosphonooxyoxane-2-carboxylic acid",[C][C@H1][Branch2][Branch2][Ring1][C@H1][Branch2][#Branch1][=Branch1][C@H1][Branch2][=Branch1][N][O][C@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C@@H1][C@H1][Branch2][Ring2][P][C@@H1][Branch2][Ring2][N][C@H1][Branch2][Ring2][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][N][O][O][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Ring1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
611,C(CC(=O)O)C(C(=O)O)N,The molecule is an alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 2-carboxyethyl group. It is a conjugate acid of a glutamate(1-).,101.0,-3.7,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",2-aminopentanedioic acid,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
25171076,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)CCCCCCCCCCCCCCCO,"The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 16-hydroxypalmitic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.",274.0,9.6,"InChI=1S/C44H82O17S/c1-2-3-4-5-6-7-8-10-13-17-20-23-26-29-36(49)59-42-40(58-35(48)28-25-22-19-16-14-11-9-12-15-18-21-24-27-30-45)38(51)34(32-47)57-44(42)60-43-41(61-62(53,54)55)39(52)37(50)33(31-46)56-43/h33-34,37-47,50-52H,2-32H2,1H3,(H,53,54,55)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1","[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 16-hydroxyhexadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch2][Ring2][=C][C@@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring1][O][C@@H1][Ring1][=Branch1][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
138701,CC1(CC2(CCC1C2)C)C,"The molecule is a monoterpene that is bicyclo[2.2.1]heptane substituted by methy groups at positions 1, 3 and 3. It is a monoterpene, a terpenoid fundamental parent and a carbobicyclic compound.",0.0,4.0,"InChI=1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3","1,3,3-trimethylbicyclo[2.2.1]heptane",[C][C][Branch1][=C][C][C][Branch1][=Branch2][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C]
23104037,C(CC(=O)[O-])CN=C(N)N,The molecule is a monocarboxylic acid anion that is the conjugate base of 4-guanidinobutanoic acid. It has a role as a fungal metabolite. It is a conjugate base of a 4-guanidinobutanoic acid.,105.0,-0.8,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)/p-1",4-(diaminomethylideneamino)butanoate,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N][=C][Branch1][C][N][N]
131801216,CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O,"The molecule is a synthetic chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl, methoxy and methyl functions attached at position 3.",66.8,39.1,"InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-33-36-42-48-54-60-66-72-79-76-78(79)71-65-59-53-47-41-35-31-32-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-29-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)/t77-,78+,79-,80-,81-,82-/m1/s1","(2R)-2-[(1R)-1-hydroxy-16-[(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]hexadecyl]hexacosanoic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][=Branch1][C@@H1][Branch2][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][O][C][=Branch1][C][=O][O]
70679240,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O)O,"The molecule is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.",533.0,-12.8,"InChI=1S/C42H71N3O31/c1-10(51)43-19-25(57)33(15(6-48)67-37(19)65)73-38-20(44-11(2)52)26(58)35(16(7-49)70-38)75-41-32(64)29(61)24(56)18(72-41)9-66-42-36(30(62)23(55)14(5-47)69-42)76-39-21(45-12(3)53)27(59)34(17(8-50)71-39)74-40-31(63)28(60)22(54)13(4-46)68-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37?,38+,39+,40+,41+,42+/m1/s1","N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch2][Branch2][C@@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][#C][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][C@H1][C@H1][Branch2][#Branch1][=Branch2][C@H1][Branch2][#Branch1][Ring2][C@@H1][Branch2][=Branch1][#C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][O][O][O]
17209,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=CC(=O)CC[C@]34C,"The molecule is a 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.",37.3,2.2,"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1","(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C][=C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][S][Ring1][#Branch1][C]
11158025,CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](C/C=C/C(C)(C)O)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C,"The molecule is a triterpene glycoside that consists of lanost-8,23-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3, a hydroxy group at position 25 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a fungal metabolite. It is a tetracyclic triterpenoid, an acetate ester, a triterpenoid saponin, a beta-D-xyloside and a secondary alcohol. It derives from a hydride of a lanostane.",143.0,4.7,"InChI=1S/C37H58O9/c1-21(38)45-28-15-17-35(6)24-14-19-36(7)23(13-18-37(36,8)25(24)11-12-27(35)34(28,4)5)22(10-9-16-33(2,3)43)31(42)46-32-30(41)29(40)26(39)20-44-32/h9,16,22-23,26-30,32,39-41,43H,10-15,17-20H2,1-8H3/b16-9+/t22-,23-,26-,27+,28-,29+,30-,32+,35-,36-,37+/m1/s1","[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate",[C][C][=Branch1][C][=O][O][C@@H1][C][C][C@][Branch2][=Branch1][Branch2][C@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][C][C][C][=C][Ring1][=Branch2][C][C][C@][Branch2][Ring2][P][C@][Ring1][=Branch1][Branch2][Ring2][#Branch2][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch1][N][C][/C][=C][/C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O][O][C][C][C]
5460801,C(C([C@@H](C(=O)[O-])[NH3+])O)C(=O)[O-],The molecule is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a 3-hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(2-).,128.0,-3.2,"InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2?,4-/m0/s1",(2S)-2-azaniumyl-3-hydroxypentanedioate,[C][Branch1][=C][C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O][C][=Branch1][C][=O][O-1]
4479093,C(C(C(=O)[O-])[S-])C(=O)[O-].[Au+],The molecule is a C4-dicarboxylate which is a dianion obtained by the deprotonation of the two carboxy OH groups of aurothiomalic acid. It is a conjugate base of an aurothiomalic acid.,81.3,,"InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-3",gold(1+);2-sulfidobutanedioate,[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S-1][C][=Branch1][C][=O][O-1].[Au+1]
11961810,C([C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O,The molecule is the L-enantiomer of psicose. It has a role as an antiviral agent. It is an enantiomer of a D-psicose.,118.0,-3.2,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1","(3S,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one",[C][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C@@H1][Branch1][O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][O][O][O]
6440666,CC[C@@H](CO)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)/C=C\\O,"The molecule is an octahydronaphthalene that is 2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one which is substituted by hydroxy groups at positions 2 and 7, a (2R)-1-hydroxybutan-2-yl group at position 3, and a (2Z)-3-hydroxyprop-2-enoyl group at position 4 (the 2S,3R,4R,4aS,5R,7R,8aS stereoisomer). Isolated from the endophytic fungus Stemphylium botryosum, it is the causal agent of leaf spot and foliage blight disease in tomatoes. Its phytotoxcity is at least 200 times greater than that of stemphyloxin II. It shows high affinity for Fe(3+) (but not Fe(2+)) ions. It has a role as a fungal metabolite, a phytotoxin and an iron chelator. It is a member of octahydronaphthalenes, a cyclic ketone, a primary alcohol, a tertiary alcohol, an enol, an alpha-hydroxy ketone, a 3-oxo aldehyde and a tetrol.",115.0,1.7,"InChI=1S/C21H34O6/c1-6-13(11-23)17-20(4,15(24)7-8-22)16-12(2)9-19(3,26)10-14(16)18(25)21(17,5)27/h7-8,12-14,16-17,22-23,26-27H,6,9-11H2,1-5H3/b8-7-/t12-,13+,14+,16+,17-,19-,20-,21+/m1/s1","(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one",
73296,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O,"The molecule is a triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a disaccharide derivative and a hydroxy monocarboxylic acid. It derives from a hederagenin.",196.0,3.6,"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1","(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",[C][C@H1][C@@H1][Branch2][Branch2][Ring1][C@H1][Branch2][#Branch1][=C][C@H1][Branch2][#Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=Branch1][N][C@H1][Branch2][=Branch1][#Branch1][C][O][C@H1][Ring1][=Branch1][O][C@H1][C][C][C@][Branch2][Branch1][=Branch2][C@H1][Branch1][=Branch2][C@][Ring1][=Branch1][Branch1][C][C][C][O][C][C][C@@][Branch2][Ring2][#Branch1][C@@H1][Ring1][#Branch2][C][C][=C][C@][Ring1][=Branch1][Branch2][Ring1][#Branch2][C][C][C@@][Branch1][S][C@H1][Ring1][=Branch1][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C][O][O][O][O][O]
65366,CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C,"The molecule is a tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an acetate ester and a benzoate ester. It derives from a hydride of a taxane.",166.0,1.2,"InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1","[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",[C][C][=C][C@H1][Branch2][=Branch1][=Branch2][C][=Branch1][C][=O][C@@][Branch2][Branch1][S][C@H1][Branch2][Branch1][O][C][C@@H1][C@][Branch2][Ring2][Branch2][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][C@@][Branch1][Branch2][C][Ring1][=N][Branch1][C][C][C][Branch1][#Branch1][C][C@@H1][Ring2][Ring1][C][O][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][O][Ring2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][O][C][O][C][=Branch1][C][=O][C]
135531196,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=S)(O1)O,"The molecule is a nucleoside 3',5'-cyclic phosphorothioate having guanine as the nucleobase (the Sp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a member of purines. It derives from a 3',5'-cyclic GMP.",186.0,-1.7,"InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22?/m1/s1","9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one",[C][C@@H1][C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][O][O][P][=Branch1][C][=S][Branch1][Branch1][O][Ring2][Ring1][=Branch1][O]
70679136,CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O,The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.,189.0,11.2,"InChI=1S/C43H85NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-36(47)42(52)44-34(32-53-43-41(51)40(50)39(49)37(31-45)54-43)38(48)35(46)29-26-23-20-18-17-19-22-25-28-33(2)3/h33-41,43,45-51H,4-32H2,1-3H3,(H,44,52)/t34-,35+,36?,37+,38-,39+,40-,41+,43+/m0/s1","N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyicosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Branch1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O][O]
21863,C1=COC(=C1)C(=O)NCC(=O)O,The molecule is a glycine derivative that is the carboxamide obtained by the formal condensation of the amino group of glycine with 2-furoic acid. It has a role as a human metabolite. It is a N-acylglycine and a member of furans. It derives from a 2-furoic acid. It is a conjugate acid of a N-(2-furoyl)glycinate.,79.5,-0.1,"InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)",2-(furan-2-carbonylamino)acetic acid,[C][=C][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O]
443015,COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"The molecule is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a beta-D-glucoside. It derives from a podorhizol.",172.0,1.0,"InChI=1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1","(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one",[C][O][C][=C][C][=Branch1][N][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][C@H1][Branch2][Ring1][O][C@@H1][C@H1][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Ring1][#Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
8063,CCCCC=O,The molecule is a saturated fatty aldehyde composed from five carbons in a straight chain. It has a role as a plant metabolite.,17.1,1.1,"InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3",pentanal,[C][C][C][C][C][=O]
132282049,C[C@@H]1C[C@@](C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]1(C)O)[O-])([C@@H](C)O)O,"The molecule is a pyrrolizine alkaloid that is jacoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amine oxide. It derives from a jacoline.",131.0,-0.7,"InChI=1S/C18H27NO8/c1-10-8-18(24,11(2)20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)9-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+,19?/m1/s1","(1R,4S,6R,7R,17R)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione",[C][C@@H1][C][C@@][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch2][Ring1][=Branch2][C@@H1][Ring1][Branch1][C][=Branch1][Branch1][=C][C][Ring1][Branch1][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Ring1][Branch1][C][C][O][O-1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O]
11815,C1C(=O)C2=CC=CC=C2C1=O,"The molecule is a member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a member of indanones, a beta-diketone and an aromatic ketone.",34.1,0.6,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2","indene-1,3-dione",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
5246202,C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],The molecule is the tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an ethylenediaminetetraacetic acid. It is a conjugate acid of an EDTA(3-).,169.0,-3.3,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2",2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate,[C][Branch1][P][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1]
2337,CCOC(=O)C1=CC=C(C=C1)N,"The molecule is a benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has a role as a topical anaesthetic, an antipruritic drug, an allergen and a sensitiser. It is a benzoate ester and a substituted aniline.",52.3,1.9,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",ethyl 4-aminobenzoate,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]
86583473,C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C3)C(=O)CC(O4)C5=CC=CC=C5)CO)O)O)O)O)O,The molecule is a glycosyloxyflavone that is 7-hydroxyflavanone having a beta-(1->2)-L-rhamnosyl)-beta-D-glucosyl moiety attached to the 7-hydroxy group. It is a disaccharide derivative and a glycosyloxyflavone. It derives from a 7-hydroxyflavone.,185.0,-0.3,"InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1","7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one",[C][C@H1][C@@H1][Branch2][=Branch1][Branch1][C@H1][Branch2][Branch1][S][C@H1][Branch2][Branch1][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][=C][C@@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring1][O][C@H1][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][Ring2][O][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][O][O][O][O][O]
92943,C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4,"The molecule is an N-acylpyrrolidine arising by formal condensation of pyrrolidine with (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is structurally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004. It has a role as an opioid analgesic. It is a member of morpholines and a N-acylpyrrolidine.",32.8,3.8,"InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1","(3S)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one",[C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1]
5283557,CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O,The molecule is a sphingoid that is the C17 analogue of sphingosine. It is an aminodiol and a sphingoid. It is a conjugate base of a C17 sphingosine(1+).,66.5,4.7,"InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1","(E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol",[C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][N][O]
5043349,C1=CC=C(C=C1)CC(CC(=O)[O-])C(=O)[O-],The molecule is a dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a succinate(2-). It is a conjugate base of a 2-benzylsuccinic acid.,80.3,2.5,"InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2",2-benzylbutanedioate,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
3315,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O,"The molecule is a naphthalenesulfonic acid that is the free acid form of the dye Evans blue. The tetrasodium salt is used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a sodium channel blocker and a teratogenic agent. It is a bis(azo) compound, a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols, a member of biphenyls, an aminonaphthalene and a primary arylamine. It is a conjugate acid of an Evans blue(4-).",393.0,4.4,"InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)","4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid",[C][C][=C][Branch2][=Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch2][Branch1][Ring1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][P][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][N][=N][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][P][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O]
6351,C1CC1,The molecule is a cycloalkane composed of three carbon atoms to form a ring. It has a role as an inhalation anaesthetic. It is a cycloalkane and a member of cyclopropanes.,0.0,1.6,InChI=1S/C3H6/c1-2-3-1/h1-3H2,cyclopropane,[C][C][C][Ring1][Ring1]
92136193,CCCCCC(=O)C1=C(C(=C(C(=C1[O-])Cl)OC)Cl)O,"The molecule is a phenolate anion resulting from the removal of a proton from one of the hydroxy groups of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one (DIF-1). The major structure at pH 7.3. It is a conjugate base of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one.",69.6,5.2,"InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3/p-1","2,4-dichloro-6-hexanoyl-5-hydroxy-3-methoxyphenolate",[C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O-1][Cl][O][C][Cl][O]
72193864,CCN1C=C(C(=O)C2=C1C=C(C(=C2N)F)NC3CCCCC3)C(=O)O,"The molecule is a quinolone that is 4-quinolone substituted at positions 1, 3, 5, 6 and 7 by ethyl, carboxy, amino, fluorine, and cyclohexylamino groups, respectively. It can directly bind to and block the transcription activity of the active forkhead box protein O1 (Foxo1), but not the Ser256-phosphorylated form. It induces cell death and growth arrest in Burkitt lymphoma cell lines at low concentrations. It has a role as a hypoglycemic agent, an anti-obesity agent, an autophagy inhibitor, an antineoplastic agent, an apoptosis inducer and a forkhead box protein O1 inhibitor. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a primary amino compound, a secondary amino compound and a tertiary amino compound.",95.7,3.6,"InChI=1S/C18H22FN3O3/c1-2-22-9-11(18(24)25)17(23)14-13(22)8-12(15(19)16(14)20)21-10-6-4-3-5-7-10/h8-10,21H,2-7,20H2,1H3,(H,24,25)",5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid,[C][C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][N][F][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]
8371,C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl,"The molecule is a member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. It has a role as a metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an organochlorine compound and a member of 1,4-benzoquinones.",34.1,3.4,InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11,"2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione",[C][=Branch2][Ring1][Branch1][=C][Branch1][P][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][Cl][Cl][Cl][Cl]
449171,CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C,"The molecule is a retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry. It has a role as an antineoplastic agent, a retinoid X receptor agonist, a metabolite and a keratolytic drug. It is a conjugate acid of a 9-cis-retinoate.",37.3,6.3,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+","(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid",
11968038,CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O,The molecule is a Cy3 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(3)(1+).,80.5,,"InChI=1S/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1","(2E)-2-[(E)-3-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole;perchlorate",
10403490,CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)O,"The molecule is an abietane diterpenoid that is sugiol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a cyclic terpene ketone and a member of catechols. It derives from a ferruginol and a sugiol.",57.5,5.3,"InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1","(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one",[C][C][Branch1][C][C][C][=C][Branch2][Ring2][Ring1][C][=Branch2][Ring1][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][C@@][Ring1][Branch2][Branch1][O][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][O][O]
71728441,CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and lauroyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid.",72.8,12.0,"InChI=1S/C33H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-19-12-10-8-6-4-2/h15-16,31,34H,3-14,17-30H2,1-2H3/b16-15-/t31-/m0/s1",[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate,
52929485,CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).",119.0,13.6,"InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/b19-17-/t36-/m1/s1",[(2R)-1-heptadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate,
6537961,CC1(CC/C(=C\\C2=CC=C(C=C2)Cl)/C1(CN3C=NC=N3)O)C,"The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.",50.9,3.1,"InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+","(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol",
53392495,CCCCC[C@H](C[C@H](C[C@@H]1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(C[C@H](OC6=O)C[C@@H](C[C@@H](CCCCC)O)O)C=C5C=C4OC)O)O)OC)O)C(=O)O1)O)O,"The molecule is i would ideally like to have both the M and the P atropisomer, but I don't know how to indicate atropisomerism",233.0,9.2,"InChI=1S/C46H58O14/c1-5-7-9-11-27(47)19-29(49)21-31-15-23-13-25-17-33(57-3)39(43(53)35(25)41(51)37(23)45(55)59-31)40-34(58-4)18-26-14-24-16-32(22-30(50)20-28(48)12-10-8-6-2)60-46(56)38(24)42(52)36(26)44(40)54/h13-14,17-18,27-32,47-54H,5-12,15-16,19-22H2,1-4H3/t27-,28-,29-,30-,31+,32+/m1/s1","(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-8-[(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-one",[C][C][C][C][C][C@H1][Branch2][Branch2][=Branch1][C][C@H1][Branch2][#Branch1][S][C][C@@H1][C][C][=C][Branch2][=Branch1][S][C][=Branch2][=Branch1][O][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Branch1][=N][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=C][Branch2][Ring2][S][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][=Branch2][C][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][=O][C][C@@H1][Branch1][O][C][C@@H1][Branch1][=Branch1][C][C][C][C][C][O][O][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][O][O][O][C][O][C][=Branch1][C][=O][O][Ring2][Ring2][P][O][O]
4623248,CC1(C(N(C(=O)N1C)C2=CC(=CC=C2)Cl)NC(=O)NC3=CC=C(C=C3)Cl)C,"The molecule is a member of the class of imidazolidinones that is 1,5,5-trimethyl-2-oxoimidazolidine bearing additional m-chlorophenyl and N'-p-chlorophenylureido substituents at positions 3 and 4 respectively. It is a member of monochlorobenzenes, an imidazolidinone and a member of phenylureas.",64.7,3.8,"InChI=1S/C19H20Cl2N4O2/c1-19(2)16(23-17(26)22-14-9-7-12(20)8-10-14)25(18(27)24(19)3)15-6-4-5-13(21)11-15/h4-11,16H,1-3H3,(H2,22,23,26)","1-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,5,5-trimethyl-2-oxoimidazolidin-4-yl]urea",[C][C][Branch2][Ring2][N][C][Branch2][Ring1][#Branch1][N][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C]
10919182,C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CN=CC=C5)OC(=O)C,"The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against urease. It has a role as a metabolite and an EC 3.5.1.5 (urease) inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a lactol and a tetracyclic diterpenoid. It derives from a nicotinic acid.",168.0,2.2,"InChI=1S/C32H39NO11/c1-16(2)22-10-11-23(41-18(4)34)30-15-40-32(39,29(7,38)26(22)30)31(44-20(6)36)13-17(3)25(42-19(5)35)24(31)27(30)43-28(37)21-9-8-12-33-14-21/h8-12,14,17,22-27,38-39H,1,13,15H2,2-7H3/t17-,22+,23+,24+,25-,26-,27+,29-,30+,31+,32+/m0/s1","[(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-4,7,14-triacetyloxy-8,9-dihydroxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.03,7]hexadec-12-en-2-yl] pyridine-3-carboxylate",[C][C@H1][C][C@][Branch2][=Branch1][=Branch1][C@H1][Branch1][#Branch2][C@H1][Ring1][Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring2][=Branch2][C@@][C][O][C@@][Ring1][N][Branch2][Ring1][#C][C@@][Branch2][Ring1][#Branch1][C@@H1][Ring1][=Branch1][C@H1][Branch1][N][C][=C][C@H1][Ring1][#Branch2][O][C][=Branch1][C][=O][C][C][=Branch1][C][=C][C][Branch1][C][C][O][O][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C]
70788961,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)O)O)O,The molecule is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosaminyl residue at the 3-position. It is an amino trisaccharide and a galactosamine oligosaccharide.,254.0,-5.5,"InChI=1S/C18H33NO14/c1-4-8(22)12(26)13(27)18(29-4)33-15-14(10(24)6(3-21)30-16(15)28)32-17-7(19)11(25)9(23)5(2-20)31-17/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13-,14-,15+,16?,17+,18-/m0/s1","(2S,3S,4R,5S,6S)-2-[(3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Branch1][C@@H1][Branch2][Ring2][S][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][O][O][O]
6020,CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O,The molecule is puromycin derivative that lacks the methoxyphenylalanyl group on the amine of the sugar ring. It is a 3'-deoxyribonucleoside and a member of adenosines.,123.0,-0.5,"InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1","(2R,3R,4S,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol",[C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][N][O]
118797943,CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O,The molecule is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d38:1). It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.,69.6,14.7,"InChI=1S/C38H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-38(42)39-36(34-40)37(41)32-29-26-23-21-20-22-25-28-31-35(3)5-2/h29,32,35-37,40-41H,4-28,30-31,33-34H2,1-3H3,(H,39,42)/b32-29+/t35?,36-,37+/m0/s1","N-[(E,2S,3R)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][P][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][O]
25190944,CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O,"The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a member of jasmonates and a plant metabolite. It is a L-isoleucine derivative, a N-acyl-L-alpha-amino acid and a fatty amide. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a N-[(+)-7-isojasmonyl]-L-isoleucinate.",83.5,2.7,"InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14-,17-/m0/s1","(2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid",
70697759,C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@H]5OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,"The molecule is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a disaccharide derivative, a benzoate ester, a diol, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.",225.0,4.9,"InChI=1S/C48H72O14/c1-43(2)19-27-26-13-14-31-45(5)17-16-33(61-41-38(56)39(28(51)23-58-41)62-42-37(55)36(54)35(53)29(22-49)59-42)44(3,4)30(45)15-18-46(31,6)47(26,7)20-32(52)48(27,24-50)34(21-43)60-40(57)25-11-9-8-10-12-25/h8-13,27-39,41-42,49-56H,14-24H2,1-7H3/t27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,41-,42-,45-,46+,47+,48-/m0/s1","[(4R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate",[C][C@][C][C][C@@H1][Branch2][=Branch1][=Branch2][C][Branch2][Branch1][P][C@@H1][Ring1][=Branch1][C][C][C@@][Branch2][Branch1][#Branch1][C@@H1][Ring1][#Branch2][C][C][=C][C@][Ring1][=Branch1][Branch2][Ring2][#Branch2][C][C@@H1][Branch2][Ring2][Ring2][C@@][Branch2][Ring1][=C][C@H1][Ring1][=Branch1][C][C][Branch2][Ring1][C][C][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][C][C][C][C][O][O][C][C][Branch1][C][C][C][O][C@H1][C@@H1][Branch2][Ring2][C][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
964,C(C(=O)C(=O)O)O,"The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group. It is an intermediate involved in the glycine and serine metabolism. It has a role as a human metabolite and an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and a primary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-hydroxypyruvate.",74.6,-1.0,"InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)",3-hydroxy-2-oxopropanoic acid,[C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][O]
6009,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C,"The molecule is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an environmental contaminant and a xenobiotic. It is a tertiary amino compound and a pyrazolone.",26.8,1.0,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3","4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one",[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C]
6089,CN(C)CCC1=CNC2=CC=CC=C21,The molecule is a tryptamine derivative having two N-methyl substituents on the side-chain. It is a tryptamine alkaloid and a member of tryptamines. It derives from a tryptamine.,19.0,2.5,"InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3","2-(1H-indol-3-yl)-N,N-dimethylethanamine",[C][N][Branch1][C][C][C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
9475,CCCCC(C(=O)O)N,The molecule is an alpha-amino acid that is caproic acid substituted by an amino group at position 2. It derives from a hexanoic acid.,63.3,-1.5,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",2-aminohexanoic acid,[C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
5280519,CC[C@@](CC(=O)O)(C(=O)O)O,The molecule is the (R)-enantiomer of 2-ethylmalic acid. It derives from a succinic acid. It is a conjugate acid of a (R)-2-ethylmalate(2-).,94.8,-0.6,"InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1",(2R)-2-ethyl-2-hydroxybutanedioic acid,[C][C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
440098,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O,The molecule is a UDP-D-galactofuranose in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-galactofuranose(2-).,292.0,-6.6,"InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1","[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch2][Branch1][Ring1][C@@H1][Branch2][Ring2][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O][O]
50986165,C1=CC=C2C(=C1)NC3=CC=CC(=C3N2)C(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of 5,10-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5,10-dihydrophenazine-1-carboxylic acid.",64.2,3.2,"InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)/p-1","5,10-dihydrophenazine-1-carboxylate",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][O-1]
59693782,CC1=CN=C2C=C(C=CC2=N1)C(=O)O,"The molecule is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a carboxy function at C-6 and a methyl group at C-2. It is a monocarboxylic acid, a quinoxaline derivative and an aromatic carboxylic acid.",63.1,1.1,"InChI=1S/C10H8N2O2/c1-6-5-11-9-4-7(10(13)14)2-3-8(9)12-6/h2-5H,1H3,(H,13,14)",2-methylquinoxaline-6-carboxylic acid,[C][C][=C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][O]
5280933,CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O,"The molecule is a C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an omega-6 fatty acid and a linolenic acid. It is a conjugate acid of a gamma-linolenate.",37.3,5.9,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-","(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid",
9128,C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4,The molecule is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. It has a role as a mutagen and a carcinogenic agent.,0.0,6.4,InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H,benzo[e]pyrene,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=C][Ring1][#Branch2]
135567474,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,"The molecule is a glycophytoceramide having a 4-O-(4-chlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.",158.0,18.2,"InChI=1S/C57H104ClNO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-52(62)59-49(53(63)50(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-55(65)54(64)56(51(44-60)68-57)66-45-47-40-42-48(58)43-41-47/h40-43,49-51,53-57,60-61,63-65H,3-39,44-46H2,1-2H3,(H,59,62)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1","N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(4-chlorophenyl)methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][=Branch1][C][O][C@@H1][C@@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][O][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
9920426,CC(=O)[C@@H](C1=CC=CC=C1)O,The molecule is a 1-hydroxy-1-phenylpropan-2-one that has (R)-configuration. It is used as a precursor for the production of ephedrine and pseudoephedrine. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a (S)-phenylacetylcarbinol.,37.3,1.0,"InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m0/s1",(1R)-1-hydroxy-1-phenylpropan-2-one,[C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
7700,CCCCCCCCCC1=CC=C(C=C1)OCCO,The molecule is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-nonylphenyl ether. It has a role as a nonionic surfactant. It is a poly(ethylene glycol) derivative and a hydroxypolyether.,29.5,5.5,"InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3",2-(4-nonylphenoxy)ethanol,[C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][O]
20348793,CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\\CCC(=O)O,"The molecule is a member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1. It has a role as a human urinary metabolite. It is a member of 1,4-naphthoquinones and a monocarboxylic acid.",71.4,3.2,"InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7-","(Z)-4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoic acid",
10924480,CC1([C@H]([C@H]1C(=O)O)C=C(Br)Br)C,"The molecule is an organobromine compound consisting of cyclopropanecarboxylic acid having a 2,2-dibromovinyl group at the 3-position and two methyl groups at the 2-position. It is an organobromine compound and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.",37.3,3.4,"InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1","(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid",[C][C][Branch2][Ring1][C][C@H1][Branch1][=Branch2][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Br][Br][C]
72392,C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N,"The molecule is 2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group. It has a role as an antibacterial agent. It is a 2,6-dideoxy-alpha-D-glucoside and an aminoglycoside. It is a conjugate base of a neamine(4+).",204.0,-5.4,"InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1","(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol",[C][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][N][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][N][O][O][N][O][O][N]
3034034,COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O,"The molecule is a cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. It has a role as an antimalarial, a muscle relaxant and a non-narcotic analgesic. It is a conjugate base of a quinine(1+). It derives from a hydride of an (8S)-cinchonan.",45.6,2.9,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1","(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",[C][O][C][=C][C][=C][Branch1][O][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C@H1][Branch1][#C][C@@H1][C][C@@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=C][O]
9818200,CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N,The molecule is a tripeptide composed of L-valine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-valine and a L-proline.,104.0,-2.1,"InChI=1S/C15H25N3O4/c1-9(2)12(16)14(20)17-7-3-5-10(17)13(19)18-8-4-6-11(18)15(21)22/h9-12H,3-8,16H2,1-2H3,(H,21,22)/t10-,11-,12-/m0/s1",(2S)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid,[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][N]
68827,C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C,"The molecule is a sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial and a plant metabolite. It is a sesquiterpene lactone and an organic peroxide.",54.0,2.8,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1","(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one",[C][C@@H1][C][C][C@H1][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][O][C@H1][C@@][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Branch1][Ring2][O][Ring1][#Branch1][Branch1][Branch1][O][O][Ring1][Branch2][C][C]
13090847,CNC.C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,"The molecule is an organic salt resulting from the formal condensation of equimolar amounts of quinclorac and dimethylamine. It is used as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a quinclorac(1-) and a dimethylaminium.",62.2,,"InChI=1S/C10H5Cl2NO2.C2H7N/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6;1-3-2/h1-4H,(H,14,15);3H,1-2H3","3,7-dichloroquinoline-8-carboxylic acid;N-methylmethanamine",[C][N][C].[C][=C][C][=Branch2][Ring1][=Branch1][=C][Branch1][=C][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][Cl]
51351782,C([C@@H](C(=O)[O-])[NH3+])C(C(=O)O)C(=O)O,The molecule is an amino acid zwitterion obtained from gamma-carboxy-L-glutamic acid by transfer of a proton from the alpha-carboxy group to the amino group. It is a conjugate acid of a gamma-carboxy-L-glutamic acid zwitterion(2-). It is a tautomer of a gamma-carboxy-L-glutamic acid.,142.0,-3.1,"InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1",(2S)-2-azaniumyl-4-carboxy-5-hydroxy-5-oxopentanoate,[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
86290028,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)CCC5=CC(=O)CC[C@]35C,"The molecule is a steroid saponin that is the alpha-D-glucopyranosyl derivative of testosterone. It has been found in Daphnia magna. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a monosaccharide derivative and an alpha-D-glucoside. It derives from a testosterone.",116.0,1.7,"InChI=1S/C25H38O7/c1-24-9-7-14(27)11-13(24)3-4-15-16-5-6-19(25(16,2)10-8-17(15)24)32-23-22(30)21(29)20(28)18(12-26)31-23/h11,15-23,26,28-30H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19-,20+,21?,22?,23+,24-,25-/m0/s1","(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",[C][C@][C][C][C@H1][C@H1][Branch2][Ring1][#C][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][O][C@@H1][C][Branch1][P][C][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring2][Ring1][O][Ring1][#Branch1][C]
5282481,CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21.Cl,The molecule is a hydrochloride obtained by reaction of terbinafine with one molar equivalent of hydrogen chloride. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a P450 inhibitor. It is a hydrochloride and an allylamine antifungal drug. It contains a terbinafine(1+).,3.2,,"InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;","(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;hydrochloride",[C][C][Branch1][C][C][Branch1][C][C][C][#C][/C][=C][/C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2].[Cl]
1560402,C=CCNC1=NC=NC2=C1C=C(C=C2)Br,"The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a prop-2-en-1-ylnitrilo group and a bromo group at positions 4 and 6, respectively. It is a modulator of mammalian autophagy. It has a role as an autophagy inducer. It is a member of quinazolines, a secondary amino compound and an organobromine compound.",37.8,3.2,"InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)",6-bromo-N-prop-2-enylquinazolin-4-amine,[C][=C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br]
121871,CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O,"The molecule is an alpha,omega-dicarboxylic acid that is hexadecanedioic acid carrying methyl groups at positions 3 and 14. It is a free fatty acid 1 (FFA1/GPR40) receptor agonist and an ATP citrate lyase inhibitor, and exhibits hypolipidemic and antidiabetogenic properties. It has a role as an antilipemic drug, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an EC 2.3.3.8 (ATP citrate synthase) inhbitor, a G-protein-coupled receptor agonist and a hypoglycemic agent.",74.6,7.0,"InChI=1S/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12-14-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)","3,3,14,14-tetramethylhexadecanedioic acid",[C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
53239696,CC(=O)N[C@@H]1[C@H](CC(O[C@H]1C=O)(C(=O)O)O)O,"The molecule is the diketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9, and reduction of the 7-hydroxy group. It is a diketoaldonic acid derivative and an aldehyde. It derives from a N-acetylneuraminic acid.",133.0,-2.0,"InChI=1S/C9H13NO7/c1-4(12)10-7-5(13)2-9(16,8(14)15)17-6(7)3-11/h3,5-7,13,16H,2H2,1H3,(H,10,12)(H,14,15)/t5-,6-,7+,9?/m0/s1","(4S,5R,6R)-5-acetamido-6-formyl-2,4-dihydroxyoxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring1][Ring1][C][C][Branch1][#Branch1][O][C@H1][Ring1][=Branch1][C][=O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O]
5281987,C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)O,"The molecule is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A34(1-).",104.0,0.7,"InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1","(1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid",[C][C@][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@@][C][C@@H1][Branch2][Ring1][=Branch2][C][C][C@H1][Ring1][=Branch1][C@@][Ring1][=Branch2][Branch1][#Branch2][C][C@@H1][Branch1][Branch1][C@@H1][Ring1][=N][O][O][O][C][Ring1][P][=O][C][=Branch1][C][=C][C][Ring2][Ring1][C][C][=Branch1][C][=O][O]
6954,C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-],"The molecule is a C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions. It has a role as an explosive, an antiseptic drug and a fixative. It derives from a 1,3,5-trinitrobenzene and a phenol. It is a conjugate acid of a picrate anion.",158.0,0.9,"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H","2,4,6-trinitrophenol",[C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1]
123132030,CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,"The molecule is an N-acylphosphatidylethanolamine(1-) obtained by deprotonation of the phosphate group of N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.",140.0,20.0,"InChI=1S/C53H104NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(55)54-46-47-61-64(58,59)62-49-50(63-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-60-52(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3,(H,54,55)(H,58,59)/p-1/t50-/m1/s1","[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(hexadecanoylamino)ethyl phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
83952,CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)N)C)O)(C)O,The molecule is a macrolide antibiotic that is erythromycin A in which the ketone group has been converted into the corresponding imine and then reduced to give the corresponding amino compound (the 9S diastereoisomer).,203.0,3.5,"InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1","(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one",[C][C][C@@H1][C@@][Branch2][#Branch1][P][C@@H1][Branch2][#Branch1][N][C@H1][Branch2][#Branch1][#Branch1][C@H1][Branch2][#Branch1][C][C@@H1][Branch2][=Branch1][=N][C][C@@][Branch2][=Branch1][Ring2][C@@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#C][C][O][C@H1][C][C@@][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][Branch1][C][C][O][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=Branch2][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][N][Branch1][C][C][C][O][Branch1][C][C][O][C][N][C][O][Branch1][C][C][O]
131953105,C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C1=C(CCCC1(C)C)CO,"The molecule is a retinoid anion that is the conjugate base of all-trans-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-18-hydroxyretinoic acid.",60.4,5.7,"InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/p-1/b8-5+,11-10+,15-7+,16-13+","(2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate",
145712528,CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=C[N+]4=C(CCC4)C(=O)N3,"The molecule is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is a member of indoles, a pyrrolopyrazine, an organic cation and an organic hydroxy compound.",47.9,3.2,"InChI=1S/C21H23N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,23H,1,7,10-12H2,2-3H3/p+1","3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazin-5-ium-1-one",[C][C][Branch1][C][C][Branch1][Ring1][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][N+1][=C][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2]
38222,CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O,The molecule is an arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4. It has a role as a surfactant.,62.8,6.4,"InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)",4-undecylbenzenesulfonic acid,[C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
70697895,CC1=C2C(=C(C=C1O)O)C(=O)C=CO2,The molecule is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 8. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones and a member of resorcinols. It derives from a chromone.,66.8,1.8,"InChI=1S/C10H8O4/c1-5-7(12)4-8(13)9-6(11)2-3-14-10(5)9/h2-4,12-13H,1H3","5,7-dihydroxy-8-methylchromen-4-one",[C][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][=C][O][Ring1][N]
25229595,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNS(=O)(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)S(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.CC[NH+](CC)CC,The molecule is an organic heteroheptacyclic compound and an organoammonium salt. It has a role as a fluorochrome. It contains a texas red DHPE(1-).,251.0,,"InChI=1S/C68H102N3O14PS2.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68;1-4-7(5-2)6-3/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80);4-6H2,1-3H3","5-[2-[2,3-di(hexadecanoyloxy)propoxy-oxidophosphoryl]oxyethylsulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate;triethylazanium",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][#Branch1][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch2][Branch1][=Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][C][C][N+1][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch2][=C][Ring1][#Branch2][O][C][=C][Ring1][=C][C][=C][C][C][C][N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C].[C][C][NH1+1][Branch1][Ring1][C][C][C][C]
86289258,CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-],The molecule is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-linoleoylglycerone 3-phosphate.,116.0,4.7,"InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10H,2-5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-","[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] phosphate",
131953107,CC1=C(C(CCC1O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C,"The molecule is a retinoid anion that is the conjugate base of all-trans-4,16-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,16-dihydroxyretinoic acid.",80.6,3.9,"InChI=1S/C20H28O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,18,21-22H,10-11,13H2,1-4H3,(H,23,24)/p-1/b7-5+,9-8+,14-6+,15-12+","(2E,4E,6E,8E)-9-[3-hydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate",[C][C][=C][Branch1][#C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][O][Branch1][C][C][C][O][/C][=C][/C][=Branch1][=C][=C][/C][=C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O-1][/C][/C]
53355458,C/C=C(/C)\\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C(C)C)C)C,"The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an aromatic ether, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.",108.0,6.3,"InChI=1S/C32H40O10/c1-11-16(4)32(34)42-26-18(6)17(5)25(41-31(33)15(2)3)20-13-22-28(40-14-39-22)30(38-10)24(20)23-19(26)12-21(35-7)27(36-8)29(23)37-9/h11-13,15,17-18,25-26H,14H2,1-10H3/b16-11-/t17-,18+,25-,26-/m1/s1","[(8R,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(2-methylpropanoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate",
54691413,COC1=C(C=CC(=C1)/C=C/C(=O)O)[O-],The molecule is a monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. It is a conjugate base of a ferulic acid.,69.6,2.2,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+",4-[(E)-2-carboxyethenyl]-2-methoxyphenolate,[C][O][C][=C][Branch1][S][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][O-1]
25245693,C(C(=O)C(C(=O)[O-])N)OP(=O)([O-])[O-],The molecule is trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid.,156.0,-4.7,"InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-3",2-amino-3-oxo-4-phosphonatooxybutanoate,[C][Branch1][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
91859771,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O,"The molecule is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-maltose.",269.0,-6.3,"InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-/m1/s1","(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol",[C][Branch2][=Branch1][C][C@@H1][C@H1][Branch2][Branch1][N][C@@H1][Branch2][Branch1][#Branch1][C@H1][Branch2][Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O]
16124714,C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N)O,The molecule is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine It has a role as a peptidomimetic.,352.0,-2.3,"InChI=1S/C50H74N10O12/c1-26(2)20-38(58-45(66)35(51)16-17-40(62)63)47(68)56-29(7)43(64)53-19-18-52-37(23-33-25-54-36-15-10-9-14-34(33)36)46(67)55-24-31-12-11-13-32(22-31)44(65)57-39(21-27(3)4)48(69)60-42(30(8)61)49(70)59-41(28(5)6)50(71)72/h9-15,22,25-30,35,37-39,41-42,52,54,61H,16-21,23-24,51H2,1-8H3,(H,53,64)(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,59,70)(H,60,69)(H,62,63)(H,71,72)/t29-,30+,35-,37-,38-,39-,41-,42-/m0/s1","(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid",[C][C@H1][Branch2][=Branch2][Branch1][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][O]
122391286,C([C@@H]1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O)OP(=O)([O-])[O-],The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-sedoheptulopyranose 7-phosphate.,183.0,-4.7,"InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/p-2/t3-,4-,5-,6+,7+/m1/s1","[(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate",[C][Branch2][Ring1][#Branch2][C@@H1][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@@][Branch1][Ring2][O][Ring1][=Branch1][Branch1][Ring1][C][O][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
15938961,CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O,The molecule is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of adenosine thiamine triphosphate. It is a conjugate base of an adenosine thiamine triphosphate.,361.0,-3.9,"InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p-2/t14-,17-,18-,22-/m1/s1","[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate",[C][C][=C][Branch2][Ring1][Ring1][S][C][=N+1][Ring1][Branch1][C][C][=C][N][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O]
5283345,CCCCCCC/C=C/C=O,"The molecule is a dec-2-enal in which the olefinic double bond has E configuration. It has a role as an alarm pheromone, a nematicide and a mutagen.",17.1,3.7,"InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+",(E)-dec-2-enal,[C][C][C][C][C][C][C][/C][=C][/C][=O]
8288,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-],The molecule is a symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a neurotransmitter agent. It is a quaternary ammonium salt and an organic chloride salt.,58.2,,"InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H",(2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium;dichloride,[C][C][N+1][Branch1][Ring1][C][C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl].[Cl-1].[Cl-1]
61975,C(CNCC(=O)O)NCC(=O)O,"The molecule is an ethylenediamine derivative in which two of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has a role as a chelator and a bacterial xenobiotic metabolite. It is an ethylenediamine derivative, a glycine derivative, a polyamino carboxylic acid and an amino dicarboxylic acid. It is a conjugate acid of an ethylenediaminediacetate(1-).",98.7,-6.0,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",2-[2-(carboxymethylamino)ethylamino]acetic acid,[C][Branch1][=Branch2][C][N][C][C][=Branch1][C][=O][O][N][C][C][=Branch1][C][=O][O]
5365194,CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC,The molecule is a wax ester obtained by the formal condensation of oleic acid with stearyl alcohol. It derives from an oleic acid and an octadecan-1-ol.,26.3,16.4,"InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-35H2,1-2H3/b20-18-",octadecyl (Z)-octadec-9-enoate,
6971138,COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC,The molecule is a piperidinium ion resulting from the protonation of the amino group of (R)-donepezil. It is a conjugate acid of a (R)-donepezil. It is an enantiomer of a (S)-donepezil(1+).,40.0,4.3,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/p+1/t20-/m1/s1","(2R)-2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one",[C][O][C][=C][Branch2][Ring2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][C][C][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
9793926,CC(=O)NC1=CC=C(C=C1)O[13CH3],"The molecule is a (13)C-modified compound that is methacetin which has (13)C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolised in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-(13)C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the (13)CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). It has a role as an isotopic tracer and a diagnostic agent. It is a (13)C-modified compound, a member of acetamides and an aromatic ether.",38.3,1.1,"InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)/i2+1",N-(4-(113C)methoxyphenyl)acetamide,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][13CH3]
4037,CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl,"The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antineoplastic agent, an anticonvulsant, an analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is an aminobenzoic acid, a secondary amino compound and an organochlorine compound. It is a conjugate acid of a meclofenamic acid(1-).",49.3,5.2,"InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)","2-(2,6-dichloro-3-methylanilino)benzoic acid",[C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Cl]
70697844,C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O,"The molecule is a flavanone glycoside that is (S)-naringenin attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a flavanone glycoside, a cinnamate ester, a dihydroxyflavanone, a beta-D-glucoside and a (2S)-flavan-4-one. It derives from a (S)-naringenin and a trans-4-coumaric acid.",192.0,2.3,"InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-8-4-16(5-9-19)22-13-21(34)26-20(33)11-18(32)12-23(26)41-22/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+/t22-,24+,27+,28-,29+,30+/m0/s1","[(2R,3S,4S,5R,6S)-6-[4-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",[C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O]
7022352,C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CN,The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.,100.0,2.7,"InChI=1S/C23H22N4O2/c24-13-22(28)27-21(12-17-14-25-20-8-4-3-7-19(17)20)23(29)26-18-10-9-15-5-1-2-6-16(15)11-18/h1-11,14,21,25H,12-13,24H2,(H,26,29)(H,27,28)/t21-/m0/s1",(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)-N-naphthalen-2-ylpropanamide,[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N]
23379797,CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O,The molecule is a pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil. It derives from a ribothymidine. It is a conjugate acid of a TDP(3-).,212.0,-4.7,"InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1","[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate",[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
60822,CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2],The molecule is an organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio. It contains an atorvastatin(1-).,229.0,,"InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1","calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate",[C][C][Branch1][C][C][C][=C][Branch2][Ring2][S][C][=Branch2][Ring2][Ring2][=C][Branch2][Ring1][Branch1][N][Ring1][Branch1][C][C][C@H1][Branch1][N][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][Branch1][C][C][C][=C][Branch2][Ring2][S][C][=Branch2][Ring2][Ring2][=C][Branch2][Ring1][Branch1][N][Ring1][Branch1][C][C][C@H1][Branch1][N][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1].[Ca+2]
71768108,C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O,The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp.,254.0,-5.6,"InChI=1S/C20H33NO15/c22-3-8-11(25)14(28)18(32-8)35-16-13(27)10(5-24)34-20(16)36-15-12(26)9(4-23)33-19(15)31-6-1-7(17(29)30)21-2-6/h6-16,18-28H,1-5H2,(H,29,30)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,18+,19-,20+/m0/s1","(2S,4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate",[C][C@@H1][Branch1][O][C][NH2+1][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][O][C@@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][C@@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][C@@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O]
5362833,CC/C=C\\CC/C=C/CO,"The molecule is a primary allylic alcohol that is (2E,6Z)-nona-2,6-diene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is an alkenyl alcohol, a volatile organic compound, a primary allylic alcohol and a medium-chain primary fatty alcohol.",20.2,2.1,"InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+","(2E,6Z)-nona-2,6-dien-1-ol",
7479,CN(C)C1=CC=C(C=C1)C=O,"The molecule is a mamber of the class of benzaldehydes carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has a role as a chromogenic compound. It is a member of benzaldehydes, a substituted aniline and a tertiary amino compound.",20.3,1.8,"InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3",4-(dimethylamino)benzaldehyde,[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=O]
128812,CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC,"The molecule is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).",210.0,1.6,"InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/t17-,20?,21-,22+,23-,24-,25?/m1/s1","[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate",[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
221071,C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C,"The molecule is a santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has a role as a plant metabolite. It is a botanical anti-fungal agent and a santonin.",43.4,2.3,"InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1","(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione",[C][C@H1][C@@H1][C][C][C@][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=Branch1][N][=C][Ring1][#Branch1][C@H1][Ring1][O][O][C][Ring1][=C][=O][C][C]
53356751,CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O,"The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid. It is a mannosylinositol phosphophytoceramide and a Man-1-2-Ins-1-P-Cer(t20:0). It derives from an Ins-1-P-Cer(t20:0/24:0).",306.0,12.2,"InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(60)57-42(46(61)43(59)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-52(67)50(65)49(64)51(66)54(55)73-56-53(68)48(63)47(62)44(40-58)72-56/h42-44,46-56,58-59,61-68H,3-41H2,1-2H3,(H,57,60)(H,69,70)/t42-,43?,44+,46-,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1","[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch2][Ring2][=Branch2][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][O][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][C@@H1][Branch2][Ring1][Branch1][C][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
22419,C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O,"The molecule is an azobenzene that consists of two molecules of 4-aminosalicylic acid joined by an azo linkage. A prodrug for mesalazine, an anti-inflammatory drug, it is used (as the disodium salt) in the treatment of inflammatory bowel disease. It has a role as a prodrug and a non-steroidal anti-inflammatory drug. It is a dicarboxylic acid and a member of azobenzenes. It derives from a salicylic acid. It is a conjugate acid of an olsalazine(2-).",140.0,3.1,"InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)",5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-hydroxybenzoic acid,[C][=C][C][=Branch2][Ring2][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O]
6437827,C(CCC(=O)O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O,"The molecule is an alpha,omega-dicarboxylic acid that is (5Z,8Z,11Z,14Z)-icosatetraene in which the two methyl groups are replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an icosatetraenedioic acid. It is a conjugate acid of a (5Z,8Z,11Z,14Z)-icosatetraenedioate.",74.6,4.5,"InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-","(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenedioic acid",
82473,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O,The molecule is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a C-nitro compound. It derives from a 4-nitrophenol.,125.0,0.1,"InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12-/m0/s1","(2S,3S,4R,5S,6S)-2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol",[C][C@H1][C@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C@@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][O][O]
7010529,CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N,The molecule is a dipeptide formed from L-leucine and L-methionine residues. It has a role as a metabolite. It derives from a L-leucine and a L-methionine.,118.0,-1.9,"InChI=1S/C11H22N2O3S/c1-7(2)6-8(12)10(14)13-9(11(15)16)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid,[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O][N]
54691342,CC1=C(C=CC2=C1OC(=O)C(=C2O)N)O,"The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing additional amino and methyl substituents at positions 3 and 8 respectively. It has a role as a metabolite.",92.8,0.8,"InChI=1S/C10H9NO4/c1-4-6(12)3-2-5-8(13)7(11)10(14)15-9(4)5/h2-3,12-13H,11H2,1H3","3-amino-4,7-dihydroxy-8-methylchromen-2-one",[C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][N][O]
122162,CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3,The molecule is a member of the class of indoles that is tryptamine in which one of the amino hydrogens is replaced by an acetyl group while the hydrogen at position 2 is replaced by a benzyl group. It has a role as a melatonin receptor antagonist. It is a member of acetamides and a member of indoles. It derives from a tryptamine.,44.9,3.6,"InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)",N-[2-(2-benzyl-1H-indol-3-yl)ethyl]acetamide,[C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
57339197,CCCC/C=C\\CCCCCCCCCCCC=C,The molecule is an unbranched nineteen-carbon alkadiene with a double bond between C-1 and C-2 and a cis-double bond between C-14 and C-15.,0.0,9.1,"InChI=1S/C19H36/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,10,12H,1,4-9,11,13-19H2,2H3/b12-10-","(14Z)-nonadeca-1,14-diene",
71329,CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C,"The molecule is a tertiary amino compound that is N-ethyl-N-methylethanamine substituted by a 4-[(methylsulfonyl)amino]phenoxy and a 4-[(methylsulfonyl)amino]phenyl group at the terminal carbon atoms respectively. It is used as an anti-arrhythmia drug. It has a role as an anti-arrhythmia drug and a potassium channel blocker. It is a sulfonamide, an aromatic ether and a tertiary amino compound.",122.0,1.8,"InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3",N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide,[C][N][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C]
6421933,CCCCP(=O)(OCC)OCCC1=CC=CC=C1,The molecule is a phosphonic ester obtained by the esterification of both the hydroxy groups of butylphosphonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It derives from a butylphosphonic acid.,35.5,3.0,"InChI=1S/C14H23O3P/c1-3-5-13-18(15,16-4-2)17-12-11-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3",2-[butyl(ethoxy)phosphoryl]oxyethylbenzene,[C][C][C][C][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1117,[O-]S(=O)(=O)[O-],"The molecule is a sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a sulfur oxoanion, a sulfur oxide, an inorganic anion and a divalent inorganic anion. It is a conjugate base of a hydrogensulfate.",88.6,-1.5,"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2",sulfate,[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
86583430,CCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 3-methyl fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylundecanoyl-CoA; major species at pH 7.3 It is a 3-methyl fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-methylundecanoyl-CoA.",400.0,-0.9,"InChI=1S/C33H58N7O17P3S/c1-5-6-7-8-9-10-11-21(2)16-24(42)61-15-14-35-23(41)12-13-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylundecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
440235,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O,The molecule is an amino monosaccharide that consists of N-acetyl-beta-D-glucosamine substituted at position 6 by a sulfo group. It is an amino monosaccharide and a glucosamine sulfate. It derives from a N-acetyl-D-glucosamine.,171.0,-3.5,"InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1","[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O]
9543872,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,"The molecule is a 1,2-diacyl-sn-glycerol in which both the acyl groups are specified as arachidonoyl. It is a 1,2-diacyl-sn-glycerol and a diarachidonoylglycerol. It derives from an arachidonic acid.",72.8,12.4,"InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1","[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate",
6991995,C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])[NH3+])O,The molecule is conjugate acid of L-tyrosyl-L-arginine arising from deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus; major species at pH 7.3. It is a conjugate acid of a Tyr-Arg.,183.0,-3.6,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/p+1/t11-,12-/m0/s1",(2S)-2-[[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate,[C][=C][C][=Branch2][Ring2][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][NH1+1][=C][Branch1][C][N][N][C][=Branch1][C][=O][O-1][NH3+1][O]
725,C[N+](C)(C)CCCC(=O)[O-],The molecule is an amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a gamma-aminobutyrate and a gamma-aminobutyric acid zwitterion. It is a conjugate base of a 4-(trimethylammonio)butanoic acid.,40.1,0.8,"InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3",4-(trimethylazaniumyl)butanoate,[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1]
9543195,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCC=CC4)O,"The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-1,4-diene-1-carboxylic acid. It derives from a coenzyme A.",389.0,-4.0,"InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] cyclohexa-1,4-diene-1-carbothioate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][=C][C][C][=C][C][Ring1][=Branch1][O]
71581033,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](C)O)O)O)O,The molecule is a dTDP-sugar having beta-D-fucofuranose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-D-fucofuranose(2-).,251.0,-4.2,"InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,12-,13+,15+/m1/s1","[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate",[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C][C@@H1][Branch2][Ring2][=N][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][S][C@H1][Branch1][N][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch1][C][C][O][O][O][O]
51351690,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](OC5O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O)O)O)O,"The molecule is a linear pentasaccharide comprising one glucose (at the reducing end) and four mannose residues joined by sequential alpha-(1->6)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages.",427.0,-9.5,"InChI=1S/C30H52O26/c31-1-6-12(36)18(42)23(26(47)49-6)54-29-25(20(44)14(38)8(3-33)51-29)56-30-24(19(43)13(37)9(4-34)52-30)55-28-22(46)17(41)15(39)10(53-28)5-48-27-21(45)16(40)11(35)7(2-32)50-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26?,27+,28-,29-,30-/m1/s1","(3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol",[C][Branch2][Branch2][#C][C@@H1][C@H1][Branch2][Branch2][=Branch2][C@@H1][Branch2][Branch2][Ring2][C@H1][Branch2][#Branch1][#C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][=Branch1][P][C@@H1][Branch2][=Branch1][N][C@@H1][Branch2][=Branch1][#Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Branch1][#Branch2][C@@H1][Branch2][Branch1][Branch1][C@H1][Branch2][Ring2][#C][O][C@@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch2][O][C@@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][O][C][O][O][O][C][O][O][O][O][O][O][O][O][O][O]
16850,C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O,"The molecule is a xanthene dye that is highly fluorescent, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy. It has a role as a radioopaque medium and a fluorescent dye. It is a xanthene dye, a gamma-lactone, a polyphenol, an oxaspiro compound, a member of 2-benzofurans and an organic heteropentacyclic compound. It derives from a fluoran.",76.0,3.4,"InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H","3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O]
90659845,CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO,The molecule is an ultra-long-chain primary fatty alcohol that is dotriacontan-1-ol substituted by a methyl group at position 30. It derives from a dotriacontan-1-ol.,20.2,16.2,"InChI=1S/C33H68O/c1-3-33(2)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34/h33-34H,3-32H2,1-2H3",30-methyldotriacontan-1-ol,[C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
77743,CSCCCN,The molecule is a derivative of propylamine having a methylmercapto group at the 3-position. It is a primary amino compound and an organic sulfide. It derives from a 3-aminopropane-1-thiol and a propylamine. It is a conjugate base of a 3-methylthiopropylaminium.,51.3,0.3,"InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3",3-methylsulfanylpropan-1-amine,[C][S][C][C][C][N]
91828273,C(/C=C\\CC(=O)[O-])C(=O)C(=O)[O-],"The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (4Z)-2-oxohept-4-enedioic acid; major species at pH 7.3. It is a conjugate base of a (4Z)-2-oxohept-4-enedioic acid. It is a tautomer of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate.",97.3,1.0,"InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1-",(Z)-6-oxohept-3-enedioate,
10327583,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,The molecule is a beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.,149.0,12.4,"InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39-,40-,41+,42+/m0/s1","N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]
45266870,CC1=C(C(=C(C=C1)CCCCC(=O)[O-])OC)OC,"The molecule is a monocarboxylic acid anion that is the conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid, formed by proton loss from the carboxy group. It is a conjugate base of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid.",58.6,3.5,"InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)/p-1","5-(2,3-dimethoxy-4-methylphenyl)pentanoate",[C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][P][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][O][C][O][C]
91666447,CCCCCCC(C/C=C/CCCCCCCC(=O)O)OP(=O)(O)O,The molecule is a carboxyalkyl phosphate that is (9E)-octadecenoic acid carrying a phosphonooxy substituent at position 12. It derives from an elaidic acid. It is a conjugate acid of a (9E)-12-(phosphonooxy)octadecenoate(3-).,104.0,4.6,"InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/b12-9+",(E)-12-phosphonooxyoctadec-9-enoic acid,[C][C][C][C][C][C][C][Branch1][S][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
12586,C1COCO1,The molecule is a cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively. It is a dioxolane and a cyclic acetal.,18.5,-0.4,InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2,"1,3-dioxolane",[C][C][O][C][O][Ring1][Branch1]
5281316,CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O,"The molecule is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23; a hydroxy function at C-25 is acetylated. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane.",138.0,2.6,"InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1","[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate",[C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Branch1][#Branch1][C@H1][C@@H1][Branch2][Ring2][P][C][C@@][Branch2][Ring2][O][C@@][Ring1][Branch1][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][C@@][Branch2][Ring1][#Branch2][C@H1][Ring1][#Branch1][C][C][=C][C@H1][Ring1][=Branch1][C][C@@H1][Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][O][C][C][C][O][O]
15735861,CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=CC=C3O)O)C(=C)C)C,"The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 6' and a lavandulyl group at position 8. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It derives from a (2S)-flavanone.",107.0,5.8,"InChI=1S/C25H28O6/c1-13(2)8-9-15(14(3)4)10-16-19(28)11-20(29)24-21(30)12-22(31-25(16)24)23-17(26)6-5-7-18(23)27/h5-8,11,15,22,26-29H,3,9-10,12H2,1-2,4H3/t15-,22+/m1/s1","(2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one",[C][C][=Branch2][Branch1][C][=C][C][C@H1][Branch2][Ring2][#Branch1][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][C@H1][Branch1][Ring2][O][Ring1][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=C][C][C]
6205,CCSCCC(C(=O)O)N,The molecule is a non-proteinogenic alpha-amino acid that is methionine in which the S-methyl group is replaced by an S-ethyl group. It is an organic sulfide and a non-proteinogenic alpha-amino acid.,88.6,-1.5,"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",2-amino-4-ethylsulfanylbutanoic acid,[C][C][S][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
25271756,C1C[NH2+][C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O,The molecule is an organic cation that is the conjugate base of (S)-norcoclaurine: major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-norcoclaurine.,77.3,2.2,"InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1","(1S)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol",[C][C][NH2+1][C@H1][Branch1][P][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]
5353609,COC(=O)/C=C/C1=C(C=CC(=C1)O)O,"The molecule is a cinnamate ester that is the methyl ester of 2,5-dihydroxycinnamic acid. It has a role as a human urinary metabolite. It is a cinnamate ester, a member of hydroquinones and a methyl ester.",66.8,1.5,"InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+","methyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate",[C][O][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O]
3826,C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O,"The molecule is a racemate comprising equimolar amounts of (R)-(+)- and (S)-(-)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid. While only the (S)-(-) enantiomer is a COX1 and COX2 inhibitor, the (R)-(+) enantiomer exhibits potent analgesic activity. A non-steroidal anti-inflammatory drug, ketorolac is mainly used (generally as the tromethamine salt) for its potent analgesic properties in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It was withdrawn from the market in many countries in 1993 following association with haemorrhage and renal failure. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It contains a (R)-ketorolac and a (S)-ketorolac. It is a conjugate acid of a ketorolac(1-).",59.3,1.9,"InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)","5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid",[C][C][N][C][=Branch2][Ring1][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][=Branch1][C][=O][O]
12522,C(CC(=O)O)C(=O)N,The molecule is a dicarboxylic acid monoamide of succinic acid. It has a role as a metabolite. It derives from a succinic acid. It is a conjugate acid of a succinamate.,80.4,-1.2,"InChI=1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)",4-amino-4-oxobutanoic acid,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N]
2786976,CC1=CC(=O)OC2=C(C(=C(C=C12)F)OP(=O)(O)O)F,"The molecule is a member of coumarins. It derives from a coumarin. It is a conjugate acid of a 6,8-difluoro-4-methylumbelliferyl phosphate (2-).",93.1,0.4,"InChI=1S/C10H7F2O6P/c1-4-2-7(13)17-9-5(4)3-6(11)10(8(9)12)18-19(14,15)16/h2-3H,1H3,(H2,14,15,16)","(6,8-difluoro-4-methyl-2-oxochromen-7-yl) dihydrogen phosphate",[C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][F][O][P][=Branch1][C][=O][Branch1][C][O][O][F]
99309,CC(=O)NC1=CC=NC(=O)N1,"The molecule is a pyrimidone that is cytosine bearing an N(4)-acetyl substituent. It is a pyrimidone, a nucleobase analogue and a member of acetamides. It derives from a cytosine.",70.6,-2.4,"InChI=1S/C6H7N3O2/c1-4(10)8-5-2-3-7-6(11)9-5/h2-3H,1H3,(H2,7,8,9,10,11)",N-(2-oxo-1H-pyrimidin-6-yl)acetamide,[C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=Branch1][C][=O][N][Ring1][#Branch1]
53477603,CC(=O)N[C@@H]1C[C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O,"The molecule is a three-membered deoxy oligosaccharide which has a 2-acetamido-2,3-dideoxy-D-ribo-hexose unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide.",257.0,-5.4,"InChI=1S/C20H35NO15/c1-6(25)21-7-2-8(9(3-22)32-18(7)31)33-20-16(30)17(13(27)11(5-24)35-20)36-19-15(29)14(28)12(26)10(4-23)34-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17+,18?,19-,20-/m1/s1","N-[(3R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
5464343,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](CN(C2=O)C)C(=O)O,"The molecule is a member of the class of imidazolidines that is (4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid in which the hydrogen of the imidazolidine nitrogen has been substituted by (1S)-1-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}ethyl group. It is the prodrug for imidaprilat, an ACE inhibitor used for the treatment of chronic heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a dipeptide, a member of imidazolidines, a dicarboxylic acid monoester, a secondary amino compound, an ethyl ester and a N-acylurea.",116.0,-0.7,"InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1",(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid,[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][=Branch1][C][=O][O]
129011050,C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OCCCCCC(=O)OC)C)NC=O)OC)O)NC=O,"The molecule is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a disaccharide derivative, a glycoside and a methyl ester.",171.0,-1.2,"InChI=1S/C22H38N2O11/c1-12-15(23-10-25)17(28)20(31-4)22(34-12)35-19-16(24-11-26)13(2)33-21(18(19)29)32-9-7-5-6-8-14(27)30-3/h10-13,15-22,28-29H,5-9H2,1-4H3,(H,23,25)(H,24,26)/t12-,13-,15-,16-,17+,18+,19+,20+,21+,22-/m1/s1","methyl 6-[(2S,3S,4S,5R,6R)-5-formamido-4-[(2R,3S,4S,5S,6R)-5-formamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhexanoate",[C][C@@H1][C@H1][Branch2][Branch1][Ring2][C@@H1][Branch2][Ring2][#C][C@@H1][Branch2][Ring2][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][=O][O][C][O][N][C][=O]
71581024,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).",369.0,12.6,"InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1","[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate",
6992567,CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N,The molecule is a glutamyl-L-amino acid that is the N-(L-alpha-glutamyl) derivative of L-leucine. It has a role as a human urinary metabolite.,130.0,-3.9,"InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1",(4S)-4-amino-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid,[C][C][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N]
16204067,CC1=CC(=CC(=C1)OC2=CC(=CC(=C2O)O)C)O,"The molecule is a catechol that is 5-methylbenzene-1,2-diol bearing a 3-hydroxy-5-methylphenoxy substituent at position 3. It has a role as a metabolite, an antimalarial, an anti-HSV-1 agent, an antimycobacterial drug and an antineoplastic agent. It is a member of catechols and an aromatic ether. It derives from a diphenyl ether.",69.9,3.1,"InChI=1S/C14H14O4/c1-8-3-10(15)7-11(4-8)18-13-6-9(2)5-12(16)14(13)17/h3-7,15-17H,1-2H3","3-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol",[C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][O]
10367180,CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)/C)C,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a geranyl group at position 8, hydroxy groups at positions 1, 3, 5 and 7 and an isoprenyl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones and a polyphenol.",107.0,7.8,"InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-18-20(29)13-22(31)28-24(18)27(33)25-23(34-28)14-21(30)19(26(25)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+","8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one",[C][C][=Branch2][Branch1][Branch2][=C][C][C][/C][=Branch2][Ring2][S][=C][/C][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][O][C][=C][Branch1][Branch1][C][Ring1][O][=O][C][=Branch2][Ring1][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][=C][Branch1][C][C][C][O][/C][C]
5460360,C1[C@H]([C@@H](C(=O)C=C1C(=O)[O-])O)O,"The molecule is a monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a shikimate. It is a conjugate base of a 3-dehydroshikimic acid.",97.7,-0.7,"InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1","(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate",[C][C@H1][Branch2][Ring1][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][O][O]
66883654,CCN1C(=O)C(=CN1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C,"The molecule is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and a hydroxy group at positions 1, 4 and 5, respectively. It is the active metabolite of the proherbicide, tolpyralate. It has a role as a metabolite and a herbicide. It is a sulfone, a member of toluenes, a benzoylpyrazole, an aromatic ketone, an aromatic ether, a pyrazole pesticide and an aromatic alcohol.",110.0,1.3,"InChI=1S/C17H22N2O6S/c1-5-19-17(21)13(10-18-19)15(20)12-6-7-14(26(4,22)23)16(11(12)2)25-9-8-24-3/h6-7,10,18H,5,8-9H2,1-4H3",2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one,[C][C][N][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][=Branch1][S][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][O][C][C][O][C][C]
101611880,CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,"The molecule is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and dodecanoyl respectively.",78.9,20.9,"InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-27-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1",[(2S)-1-dodecanoyloxy-3-hexadecanoyloxypropan-2-yl] octadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
439276,C([C@@H](COP(=O)(O)O)O)O,The molecule is an optically active glycerol 1-phosphate having (S)-configuration. It has a role as an archaeal metabolite. It is a member of sn-glycerol 1-phosphates and a glycerol 1-phosphate. It is a conjugate acid of a sn-glycerol 1-phosphate(2-). It is an enantiomer of a sn-glycerol 3-phosphate.,107.0,-2.9,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1","[(2S)-2,3-dihydroxypropyl] dihydrogen phosphate",[C][Branch1][#C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
89101936,C(CC(=O)O)/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](C/C=C\\CCO)O)O,"The molecule is a docosanoid that is protectin D1 in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. An intermediate of specialised proresolving mediators It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a protectin D1. It is a conjugate acid of a 22-hydroxyprotectin D1(1-).",98.0,2.7,"InChI=1S/C22H32O5/c23-19-13-7-11-17-21(25)16-10-6-5-9-15-20(24)14-8-3-1-2-4-12-18-22(26)27/h2-11,15-16,20-21,23-25H,1,12-14,17-19H2,(H,26,27)/b4-2-,6-5+,8-3-,11-7-,15-9+,16-10-/t20-,21-/m1/s1","(4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17,22-trihydroxydocosa-4,7,11,13,15,19-hexaenoic acid",
17913,C1(=C(C(=O)C1=O)O)O,"The molecule is a carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4. It has a role as a metabolite. It is a carbon oxoacid and an alicyclic ketone. It is a conjugate acid of a hydrogensquarate.",74.6,-0.7,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,"3,4-dihydroxycyclobut-3-ene-1,2-dione",[C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][Ring1][Branch1][=O][O][O]
443198,C[C@](CO)([C@@H](COP(=O)(O)O)O)O,The molecule is a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2-C-methyl-D-erythritol 4-phosphate(2-).,127.0,-3.3,"InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1","[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate",[C][C@][Branch1][Ring1][C][O][Branch1][#C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
57431238,CN\\1C2=CC=CC=C2S/C1=C\\C3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)N(CCCN(C)C)CCCN(C)C,"The molecule is a cyanine dye that is 1-phenylquinoline which is substituted at position 2 by a bis[3-(dimethylamino)propyl]amino group and at position 4 by a (3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene group. The counter ion is not stated. A fluorochrome that selectively binds double-stranded DNA and has characteristics similar to that of SYBR-Green I. It has a role as a fluorescent dye. It is a tertiary amine, a member of quinolines, a member of benzothiazoles and a cyanine dye.",42.1,7.7,"InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1","N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine",
14019219,CC(=CCC/C(=C/CC/C(=C/C=C\\C=C(\\CC/C=C(/CCC=C(C)C)\\C)/C)/C)/C)C,"The molecule is a 4,4'-diapophytoene in which the double bond at position 15 has Z- (cis-) geometry, while those at positions 9, 13, 9' and 13' have E- (trans-) geometry.",0.0,11.6,"InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+","(6E,10E,12Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene",
86289995,CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O,"The molecule is a long-chain omega-6 fatty acid that is docosanoic acid having three double bonds located at positions 10, 13 and 16 (the (10Z,13Z,16Z-geoisomer). It is a docosatrienoic acid and an omega-6 fatty acid. It is a conjugate acid of a (10Z,13Z,16Z)-docosatrienoate.",37.3,8.3,"InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13H,2-5,8,11,14-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-","(10Z,13Z,16Z)-docosa-10,13,16-trienoic acid",
297,C,"The molecule is a one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161℃). It has a role as a fossil fuel, a member of greenhouse gas and a bacterial metabolite. It is a mononuclear parent hydride, a one-carbon compound, a gas molecular entity and an alkane. It is a conjugate acid of a methanide.",0.0,0.6,InChI=1S/CH4/h1H4,methane,[C]
11256664,CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3,"The molecule is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylic acid. It is an inhibitor of hypoxia inducible factor prolyl hydroxylase (HIF-PH). It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a member of isoquinolines, an aromatic ether and a N-acylglycine.",109.0,3.4,"InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)",2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid,[C][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][Ring1][=Branch1][=C][Branch2][Ring1][C][C][=Branch1][Ring2][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
91828203,CC1=CC=C(C=C1)S(=O)(=O)NCC(CN2CCC2)C3=CN=CC=C3,"The molecule is a member of the class of azetidines that is propylazetidine substituted by a 3-pyridyl group position 2 and a 4-toluenesulfonamido group at position 3. It is a member of azetidines, a member of pyridines and a sulfonamide.",70.7,2.1,"InChI=1S/C18H23N3O2S/c1-15-5-7-18(8-6-15)24(22,23)20-13-17(14-21-10-3-11-21)16-4-2-9-19-12-16/h2,4-9,12,17,20H,3,10-11,13-14H2,1H3",N-[3-(azetidin-1-yl)-2-pyridin-3-ylpropyl]-4-methylbenzenesulfonamide,[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][C][=C][N][=C][C][=C][Ring1][=Branch1]
71312006,CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC=CC(=C3)C4=CC=CC=N4.O.Cl,"The molecule is a hydrochloride and hydrate of DRF053, an analogue (and more potent version) of roscovitine - it is 2 fold more potent against cyclin dependent kinase 5 (CDK5) and >150 times more potent against CDK1. Formula C23H27N7O.xHCl.yH2O. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a hydrochloride and a hydrate. It contains a (R)-DRF053.",102.0,,"InChI=1S/C23H27N7O.ClH.H2O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19;;/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29);1H;1H2/t17-;;/m1../s1",(2R)-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol;hydrate;hydrochloride,[C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C][Branch1][C][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[O].[Cl]
49831756,C1=CC(=CC=C1/C=C/CC[C@H](CCC2=CC(=C(C=C2)O)O)O)O,"The molecule is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.",80.9,3.8,"InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m1/s1","4-[(E,3R)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol",[C][=C][C][=Branch2][Ring1][=C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][C][C@H1][Branch1][P][C][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O]
363863,C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5,The molecule is a member of the class of ptercoarpans that is cis-pterocarpan substituted by a hydroxy group at position 3 and a methylenedioxy group across positions 8 and 9. It is a member of pterocarpans and a member of phenols.,57.2,2.5,"InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2","5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol",[C][C][C][Branch1][P][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][P][Ring1][=Branch1][O][C][O][Ring1][#Branch1]
12976,COC(=O)NC(=O)N,The molecule is a carbamate ester obatined by the formal condensation of urea-1-carboxylic acid with methanol. It has a role as a metabolite. It is a member of ureas and a carbamate ester. It derives from a urea-1-carboxylic acid.,81.4,-0.3,"InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)",methyl N-carbamoylcarbamate,[C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N]
6115,C1=CC=C(C=C1)N,The molecule is a primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. It is a primary arylamine and a member of anilines.,26.0,0.9,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",aniline,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]
131801203,CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O,"The molecule is a fatty acyl-CoA(4-) that is the tetraanion of (15Z)-12-oxophyto-10,15-dienoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a (15Z)-12-oxophyto-10,15-dienoyl-CoA.",417.0,-1.1,"InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,15-16,23-26,28,32-34,38,50-51H,4,6-8,10-14,17-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylsulfanyl]ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
28523,C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1,"The molecule is a steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose. It has a role as an immunological adjuvant, a phytotoxin and an antifungal agent. It is a steroid alkaloid, a tetrasaccharide derivative, an alkaloid antibiotic and a glycoside. It derives from a tomatidine.",338.0,-0.7,"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1","(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][C@H1][C][C][C@][Branch2][#Branch2][C][C@H1][Branch2][=Branch2][=N][C@H1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C][C@@H1][C@@][Ring1][=Branch1][Branch2][Branch2][=N][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch2][#Branch1][=N][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][=Branch1][=C][C@H1][Branch2][=Branch1][=Branch2][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring2][C][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C][C][C][N][C][Ring2][=Branch1][#Branch1]
18625119,CCCCCCC/C=C/C(=O)[O-],The molecule is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of trans-2-decenoic acid. The major species at pH 7.3. It is a conjugate base of a trans-2-decenoic acid.,40.1,4.4,"InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/p-1/b9-8+",(E)-dec-2-enoate,[C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1]
86289674,CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC,"The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate).",265.0,0.2,"InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21-,22-,23-,24+,25-/m1/s1","[(1S,2R,3R,4R,5R,6R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,5,6-tetrahydroxycyclohexyl] phosphate",[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch2][Ring1][#Branch2][C@@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
91972280,CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)NC(=O)C)NC(=O)C)NC(=O)C)/C)/C)/C,"The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate group of any archaeal dolichyl 3-O-(2,3-diacetamido-2,3-dideoxy- beta-D-glucuronsyl)-N-acetyl- alpha-D-glucosaminyl phosphate; major species at pH 7.3. It derives from an archaeal dolichol.",274.0,5.7,"InChI=1S/C43H74N3O15P/c1-25(2)14-10-15-26(3)16-11-17-27(4)18-12-19-28(5)20-13-21-29(6)22-23-57-62(55,56)61-43-36(46-32(9)50)39(37(51)33(24-47)58-43)59-42-35(45-31(8)49)34(44-30(7)48)38(52)40(60-42)41(53)54/h16,18,20,25,29,33-40,42-43,47,51-52H,10-15,17,19,21-24H2,1-9H3,(H,44,48)(H,45,49)(H,46,50)(H,53,54)(H,55,56)/p-2/b26-16+,27-18+,28-20-/t29?,33-,34-,35-,36-,37-,38+,39-,40+,42-,43-/m1/s1","(2S,3S,4R,5R,6R)-4,5-diacetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[oxido-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienoxy]phosphoryl]oxyoxan-4-yl]oxy-3-hydroxyoxane-2-carboxylate",
11966221,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC4=CC=CC=C4)O)O,The molecule is an acyl-CoA having (R)-phenyllactoyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a (R)-phenyllactoyl-CoA(4-).,409.0,-4.3,"InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24+,28-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2R)-2-hydroxy-3-phenylpropanethioate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O]
440121,C[N+](C)(C)CCCC[C@@H](C(=O)O)N,"The molecule is an alpha-amino-acid cation that is the N(6)-trimethyl derivative of L-lysine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.",63.3,-2.1,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",[(5S)-5-amino-5-carboxypentyl]-trimethylazanium,[C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
70788983,C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCC[NH3+])CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCC[NH3+],The molecule is a cyclic peptide cation obtained by protonation of the two side-chain primary amino groups of pasireotide. It is a conjugate acid of a pasireotide.,284.0,4.7,"InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/p+2/t43-,46+,47+,48-,49+,50+,51+/m1/s1","2-[[(3S,6S,9S,12R,15S,18S,20R)-9-(4-azaniumylbutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylazanium",[C][C@H1][Branch2][Branch2][S][C][N][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][NH3+1][C][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][NH3+1]
86289268,CCCCCC/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a (2E,9Z)-hexadecadienoyl-CoA.",400.0,0.3,"InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2E,9Z)-hexadeca-2,9-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",
91846148,C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]([C@H](CO)O)[C@H]([C@H](CO)O)O)CO)O)O)O)O)O)O)O,"The molecule is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and an L-mannitol group joined in sequence by (1->6), (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide and a tetrasaccharide.",359.0,-9.5,"InChI=1S/C24H44O21/c25-1-6(29)11(31)20(7(30)2-26)44-24-19(39)16(36)21(9(4-28)42-24)45-23-18(38)15(35)13(33)10(43-23)5-40-22-17(37)14(34)12(32)8(3-27)41-22/h6-39H,1-5H2/t6-,7-,8+,9+,10+,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21-,22+,23-,24-/m0/s1","(2S,3S,4S,5S)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol",[C][Branch2][#Branch1][#Branch1][C@@H1][C@@H1][Branch2][=Branch1][P][C@@H1][Branch2][=Branch1][N][C@H1][Branch2][=Branch1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@@H1][Branch2][Branch1][=Branch2][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring2][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][O][O][C][O][O][O][O][O][O][O][O]
5281396,CC1=C[C@@H](OC1=O)O/C=C/2\\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C,"The molecule is a strigolactone in which the tricyclic lactone moiety bears a hydroxy substitutuent at the position para to the gem-dimethyl group. It is a strigolactone, a secondary alcohol and an indenofuran.",82.1,1.3,"InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1","(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one",
98192,CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2,The molecule is an alpha-amino acid ester obtained by the fromal condensation of N-acetylphenylalanine with 2-naphthol. It is an alpha-amino acid ester and a phenylalanine derivative. It derives from a 2-naphthol.,55.4,4.3,"InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)",naphthalen-2-yl 2-acetamido-3-phenylpropanoate,[C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2]
46878578,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)NC(=O)NC2=O,The molecule is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It is a xanthosine 5'-phosphate and a ribonucleoside triphosphate oxoanion. It is a conjugate base of a XTP. It is a conjugate acid of a XTP(4-).,294.0,-6.4,"InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1","[[[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate",[C][=N][C][=C][Branch2][Ring2][#C][N][Ring1][Branch1][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O-1][O][O][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][=N][=O]
71581112,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA.",400.0,1.6,"InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",
5280625,C(=C\\C=O)\\C=C(/C(=O)O)\\N,"The molecule is a muconic semialdehyde having a 2-amino substituent. It has a role as a mouse metabolite. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-aminomuconate 6-semialdehyde(1-). It is a tautomer of a 2-aminomuconic 6-semialdehyde zwitterion.",80.4,-0.3,"InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+","(2E,4Z)-2-amino-6-oxohexa-2,4-dienoic acid",
146014737,CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45,The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogamine. It is the major microspecies at pH 7.3. It is a conjugate acid of an ibogamine.,20.2,3.9,"InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/p+1/t12-,13+,16+,19+/m1/s1","(1R,15R,17S,18S)-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene",[C][C][C@H1][C][C@@H1][C][C@@H1][C@H1][Ring1][=Branch1][NH1+1][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][=C][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
65105,CC(C)C[C@@H](C(=O)OC)N,"The molecule is the methyl ester of L-leucine. It is an alpha-amino acid ester, a methyl ester and a L-leucine derivative.",52.3,0.9,"InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1",methyl (2S)-2-amino-4-methylpentanoate,[C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N]
71807,CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C,"The molecule is a penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a dichlorobenzene.",121.0,2.7,"InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1","(2S,5R,6R)-6-[[2-(3,4-dichlorophenyl)-2-methoxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",[C][C][Branch2][Ring2][S][C@@H1][Branch2][Ring2][#Branch1][N][C@H1][Branch1][Ring2][S][Ring1][Branch1][C@@H1][Branch1][Branch1][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][O][C][C][=Branch1][C][=O][O][C]
5610,C1=CC(=CC=C1CCN)O,"The molecule is a primary amino compound obtained by formal decarboxylation of the amino acid tyrosine. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound and a member of tyramines. It is a conjugate base of a tyraminium.",46.2,1.1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",4-(2-aminoethyl)phenol,[C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][C][C][N][O]
165491,C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O,"The molecule is a nicotinic acid dinucleotide. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a deamido-NAD zwitterion.",313.0,-5.3,"InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1","1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid",[C][=C][C][=Branch2][=Branch1][=N][=C][N+1][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C@@H1][Branch2][Branch1][S][C@@H1][Branch2][Branch1][O][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][O][O][C][=Branch1][C][=O][O]
5283850,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C,"The molecule is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 1beta, 3alpha, and 12alpha. It has a role as a human urinary metabolite and a bile acid metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid and a 1-hydroxy steroid.",98.0,3.9,"InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1","(4R)-4-[(1R,3S,5R,8S,9S,10S,12S,13R,14S,17R)-1,3,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][=N][C@@H1][Branch1][=Branch2][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][O][C][O][C]
71581159,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA.",417.0,5.1,"InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(17Z,20Z,23Z,26Z,29Z)-3-oxodotriaconta-17,20,23,26,29-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
193349,C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O,"The molecule is a member of the class of pyridone that is a dimeric blue pigment biosynthesised from L-glutamine. It has a role as a bacterial metabolite and a biological pigment. It is a pyridone, a ring assembly, a dicarboximide and an enamine. It derives from a L-glutamine.",145.0,-1.9,"InChI=1S/C10H8N4O4/c11-5-1-3(7(15)13-9(5)17)4-2-6(12)10(18)14-8(4)16/h1-2,11H,12H2,(H,13,15,17)(H2,14,16,18)","3-(5-amino-2-hydroxy-6-oxo-1H-pyridin-3-yl)-5-iminopyridine-2,6-dione",[C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][O]
71464639,CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N,"The molecule is a tripeptide composed of L-leucine, L-valine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-aspartic acid.",159.0,-3.9,"InChI=1S/C15H27N3O6/c1-7(2)5-9(16)13(21)18-12(8(3)4)14(22)17-10(15(23)24)6-11(19)20/h7-10,12H,5-6,16H2,1-4H3,(H,17,22)(H,18,21)(H,19,20)(H,23,24)/t9-,10-,12-/m0/s1",(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid,[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N]
443356,CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC,"The molecule is the 16-methoxy derivative of tabersonine. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary amino compound. It derives from a tabersonine. It is a conjugate base of a 16-methoxytabersoninium(1+).",50.8,3.3,"InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1","methyl (1R,12R,19S)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate",[C][C][C@][C][C][=Branch2][Ring2][Branch1][=C][C@@][Branch1][S][C@H1][Ring1][=Branch1][N][Branch1][Branch1][C][C][Ring1][Branch1][C][C][=C][Ring1][N][C][=C][Branch1][Ring2][N][Ring1][N][C][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C]
13190,CCCCCCCCCC=C,The molecule is an alkene that is undecane containing one double bond located at position 1. It has a role as a plant metabolite.,0.0,6.2,"InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3",undec-1-ene,[C][C][C][C][C][C][C][C][C][C][=C]
126843486,C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)O)C,The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholoyl-CoA.,458.0,-2.6,"InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@H1][Branch2][#Branch1][=C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][O][O][C]
45479628,C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)[O-],The molecule is an organosulfate oxoanion that is the conjugate base of Renilla luciferyl sulfate; major species at pH 7.3. It is a conjugate base of a Renilla luciferyl sulfate.,125.0,5.2,"InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1","[2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] sulfate",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][Branch2][Ring2][Branch1][N][C][=C][Branch2][Ring1][Ring2][N][=C][Branch1][#Branch1][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
86289774,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)O)O)O,The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 8-hydroxyoctanoic acid. It is a conjugate acid of an oscr#14(1-).,96.2,1.1,"InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1","8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid",[C][C@H1][C@@H1][Branch2][Ring1][#Branch2][C][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
131801234,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-],"The molecule is a 3,3'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis-(3-oleoylglycero)-1-phosphate.",152.0,12.4,"InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-35-39(43)37-51-53(47,48)52-38-40(44)36-50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40-/m0/s1",bis[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate,
132282140,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O,The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is a conjugate base of an oscr#17-CoA.,459.0,-3.2,"InChI=1S/C38H64N7O21P3S/c1-23-24(46)18-25(47)37(63-23)60-16-11-9-7-5-4-6-8-10-12-28(49)70-17-15-40-27(48)13-14-41-35(52)32(51)38(2,3)20-62-69(58,59)66-68(56,57)61-19-26-31(65-67(53,54)55)30(50)36(64-26)45-22-44-29-33(39)42-21-43-34(29)45/h10,12,21-26,30-32,36-37,46-47,50-51H,4-9,11,13-20H2,1-3H3,(H,40,48)(H,41,52)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/p-4/b12-10+/t23-,24+,25+,26+,30+,31+,32-,36+,37+/m0/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@H1][C@@H1][Branch2][=Branch2][Ring1][C][C@H1][Branch2][Branch2][=N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][O]
86289229,CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC,"The molecule is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as caproyl (hexanoyl). It is a 2,3-diacyl-sn-glycerol and a hexanoate ester.",72.8,3.2,"InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1",[(2R)-2-hexanoyloxy-3-hydroxypropyl] hexanoate,[C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C]
14982,C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,"The molecule is a triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and a plant metabolite. It is a glucosiduronic acid, a tricarboxylic acid, a pentacyclic triterpenoid, an enone and a triterpenoid saponin. It is a conjugate acid of a glycyrrhizinate(3-).",267.0,3.7,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1","(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][C@][C][C][C@][Branch2][Branch2][Branch2][C][C@H1][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C@@H1][C@][Branch2][#Branch1][Branch2][C][C][C@@H1][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch1][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][#Branch2][Branch1][N][C@@][Ring1][#C][Branch1][=Branch1][C][C][Ring2][Ring1][#Branch1][C][C][Branch1][C][C][C][O][C@@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][C][Branch1][C][C][C][=Branch1][C][=O][O]
25112180,COC1=C(C=C2C(=C1)NC3=C(C[C@]45CCO[C@H]4CCN6[C@@H]5[C@@]23CC6)C(=O)OC)O,"The molecule is an indole alkaloid isolated from Tabernaemontana corymbosa, and has been shown to exhibit cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a member of phenols, a methyl ester and an organic heterohexacyclic compound.",80.3,1.9,"InChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1","methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate",[C][O][C][=C][Branch2][Ring2][N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][Branch2][C][C@][C][C][O][C@H1][Ring1][Branch1][C][C][N][C@@H1][Ring1][=Branch2][C@@][Ring1][P][Ring1][=N][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][O]
68352,C=C1CCOC1=O,The molecule is a butan-4-olide having a methylene group at the 3-position. It has a role as a gastrointestinal drug and an anti-ulcer drug.,26.3,0.8,InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2,3-methylideneoxolan-2-one,[C][=C][C][C][O][C][Ring1][Branch1][=O]
231285,CCC(C)C(CC)C(=O)NC(=O)N,"The molecule is an N-acylurea in which the acyl substituent is 2-ethyl-3-methylpentanoyl. A monoureide sedative, it has a duration of hypnotic effect similar to that of the short-acting barbiturates. It has a role as a sedative.",72.2,2.0,"InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)",N-carbamoyl-2-ethyl-3-methylpentanamide,[C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N]
70678867,CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O,The molecule is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and a beta-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.,344.0,-7.2,"InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-17(36)20(14(22(39)43-12)27-8(2)31)45-23-19(38)18(37)16(35)11(5-29)44-23/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21+,22-,23-,25-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][O][C][C@][Branch1][#C][O][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][C@@H1][C@@H1][Branch2][Ring2][#Branch2][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
4543,CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,"The molecule is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It is an active metabolite of amitriptyline. It has a role as a drug metabolite, an antidepressant, an adrenergic uptake inhibitor, an analgesic, an antineoplastic agent and an apoptosis inducer. It is an organic tricyclic compound and a secondary amine. It derives from an amitriptyline. It derives from a hydride of a dibenzo[a,d][7]annulene.",12.0,4.5,"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3","N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine",[C][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
145343771,C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)C3=CC4=CC=CC=C4N3,"The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is an indolecarboxamide, a member of pyrrolidin-2-ones, an aldehyde, a secondary carboxamide and an oligopeptide.",120.0,3.5,"InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1",N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide,[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]
10635,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C,"The molecule is a 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a 17beta-hydroxyandrostan-3-one and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-androstane.",37.3,3.7,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1","(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one",[C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][#Branch2][C@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][Branch1][O][C]
56927840,CCCCCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O,"The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.",306.0,1.6,"InChI=1S/C40H66N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(2)46)32(52)31(51)25(21-45)58-38)20-23(47)36-34(54)35(55)37(59-36)44-19-18-27(49)43-40(44)56/h16-19,23-25,28-39,45,47,50-55H,3-15,20-21H2,1-2H3,(H,41,46)(H,42,48)(H,43,49,56)/b17-16+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1","(E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]heptadec-2-enamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][N][C@H1][Branch2][=Branch1][#Branch1][C@H1][Branch2][Ring1][S][O][C@H1][Ring1][=Branch1][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][O][O][O]
164739,C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N,"The molecule is a catecholamine in which the 2-aminoethyl group is substituted with a hydroxy group at C-1 and a methyl group at C-2, with configurations 1R,2S. A metabolite of alpha-methyl-L-dopa, it is an alpha2-adrenergic agonist and acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry. It has a role as an alpha-adrenergic agonist, a vasoconstrictor agent and a nasal decongestant.",86.7,-0.8,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1","4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol",[C][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][N]
118797957,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CC(=O)N)N)O)N,"The molecule is an L-asparaginyl derivative that is the ester obtained by formal condensation of the carboxy group of L-asparagine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-asparagine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.",261.0,-7.3,"InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(24)30-10-6(2-28-31(25,26)27)29-13(9(10)23)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23H,1-2,15H2,(H2,16,22)(H2,17,18,19)(H2,25,26,27)/t5-,6+,9+,10+,13+/m0/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2,4-diamino-4-oxobutanoate",[C][=N][C][=Branch2][Branch1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring2][Ring1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][O][N]
4183249,CC(=O)OP(=O)([O-])[O-],The molecule is an acyl monophosphate(2-). It has a role as a bacterial metabolite. It is a conjugate base of an acetyl phosphate(1-).,89.5,-1.7,"InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-2",acetyl phosphate,[C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
3350112,CC1=CC2=C(C(=C3CCN(CC3)C(=O)CC4=CC=NC=C4)C5=C(CC2)C=C(C=C5)Cl)N=C1,"The molecule is a benzocycloheptapyridine that consists of 8-chloro-3-methyl-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine bearing a 1-(pyridin-4-ylacetyl)piperidin-4-ylidene group at position 11. It is an organochlorine compound, a benzocycloheptapyridine, a N-acylpiperidine and a member of pyridines.",46.1,5.3,"InChI=1S/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3","1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone",[C][C][=C][C][=C][Branch2][Ring2][=C][C][=Branch2][Ring1][Branch2][=C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][Branch2][Cl][N][=C][Ring2][Ring1][#C]
70678595,CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O,"The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-).",483.0,4.9,"InChI=1S/C60H117NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(63)43(65)59(78)61-38(42(64)39(62)34-32-30-28-26-24-16-14-12-10-8-6-4-2)36-83-89(79,80)88-58-54(76)50(72)49(71)53(75)57(58)86-60-55(77)45(67)44(66)41(85-60)37-84-90(81,82)87-56-51(73)47(69)46(68)48(70)52(56)74/h38-58,60,62-77H,3-37H2,1-2H3,(H,61,78)(H,79,80)(H,81,82)/t38-,39?,40?,41+,42-,43?,44+,45-,46?,47-,48+,49+,50+,51+,52+,53-,54+,55-,56?,57+,58+,60-/m0/s1","[(2R,3S,4S,5S,6S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-2-(2,3-dihydroxytetracosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][=Branch2][=C][C][Branch2][=Branch2][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch2][#Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch2][=Branch1][=Branch2][C@@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][O][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][O][O][O][O][O][O][O][C@@H1][Branch2][Ring1][Ring1][C][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O][O][O]
119058181,CC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O,"The molecule is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 19 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and an (omega-1)-hydroxy fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 19-HETrE(1-).",57.5,5.3,"InChI=1S/C20H34O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,10,12,19,21H,2,7-9,11,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,12-10-","(5Z,8Z,11Z)-19-hydroxyicosa-5,8,11-trienoic acid",
75606,C(C(=O)O)NC=O,The molecule is an N-acylglycine resulting from the formal condensation of the amino group of glycine with formic acid. It is a N-formyl amino acid and a N-acylglycine.,66.4,-0.9,"InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)",2-formamidoacetic acid,[C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=O]
86289232,C(C[NH3+])[C@H](C[C@@H](C(=O)[O-])[NH3+])O,The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4R)-4-hydroxy-L-lysine: major species at pH 7.3. It is an alpha-amino-acid cation and a 4-hydroxy-L-lysine(1+). It is a conjugate acid of a (4R)-4-hydroxy-L-lysine.,116.0,-3.6,"InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1","(2S,4R)-2,6-bis(azaniumyl)-4-hydroxyhexanoate",[C][Branch1][Ring1][C][NH3+1][C@H1][Branch1][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O]
3748644,C(C(=O)O)C(=O)[O-],The molecule is a dicarboxylic acid monoanion. It is a conjugate base of a malonic acid. It is a conjugate acid of a malonate(2-).,77.4,-0.2,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1",3-hydroxy-3-oxopropanoate,[C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
135398593,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O,"The molecule is a purine 2'-deoxyribonucleoside that is inosine in which the hydroxy group at position 2' is replaced by a hydrogen. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from an inosine.",109.0,-1.7,"InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1","9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one",[C][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch2][Ring1][Ring1][O][C@H1][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][N][C][Ring1][=Branch1][=O][C][O][O]
71627198,CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate.",125.0,15.1,"InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/p-2/b21-18-/t39-/m1/s1",[(2R)-3-icosanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate,
132282453,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=O)[O-])O)O,"The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#23.",99.0,4.9,"InChI=1S/C20H36O6/c1-16-17(21)15-18(22)20(26-16)25-14-12-10-8-6-4-2-3-5-7-9-11-13-19(23)24/h11,13,16-18,20-22H,2-10,12,14-15H2,1H3,(H,23,24)/p-1/b13-11+/t16-,17+,18+,20+/m0/s1","(E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoate",[C][C@H1][C@@H1][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1][O][O]
46906086,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O,The molecule is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It is a galactosamine oligosaccharide and an amino trisaccharide.,257.0,-5.3,"InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18?,19+,20-/m0/s1","N-[(2R,3R,4R,5R,6R)-2-[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][Branch1][#C][C@H1][Branch2][Branch1][#Branch2][C@@H1][Branch2][Branch1][Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][O]
71581223,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-).",389.0,7.8,"InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4,7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenethioate",
165007,C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O,"The molecule is a ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 7-phosphate(2-).",185.0,-5.0,"InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1","[(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] dihydrogen phosphate",[C][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
54586126,C/C=C(/C)\\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C,"The molecule is a triterpenoid saponin that is 3,15,16,28-tetrahydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucosiduronic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an angelic acid. It derives from a hydride of an oleanane.",400.0,0.6,"InChI=1S/C57H90O25/c1-10-23(2)47(73)77-32-18-52(3,4)17-25-24-11-12-30-54(7)15-14-31(53(5,6)29(54)13-16-55(30,8)56(24,9)44(69)45(70)57(25,32)22-59)78-51-43(82-49-38(67)36(65)35(64)28(19-58)76-49)40(39(68)41(80-51)46(71)72)79-50-42(34(63)27(61)21-75-50)81-48-37(66)33(62)26(60)20-74-48/h10-11,25-45,48-51,58-70H,12-22H2,1-9H3,(H,71,72)/b23-10-/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,48-,49-,50-,51+,54-,55+,56-,57+/m0/s1","(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid",
49852289,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OC[C@@H](C(=O)O)N)CO)O)O,"The molecule is an N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is a N-acyl-D-glucosamine 1-phosphate, an O-phosphoamino acid and a L-serine derivative. It is a conjugate acid of an O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-).",218.0,-6.7,"InChI=1S/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/t5-,6+,7+,8+,9+,11?/m0/s1","(2S)-3-[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-aminopropanoic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Branch2][O][C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][O][O][O]
132472323,CC/C=C\\C[C@@H](/C=C/C=CC=CC=CC([C@H](CCCCCC(=O)O)O)O)O,"The molecule is a docosanoid that is (15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid carrying three hydroxy substituents at positions 7S, 8 and 17S. An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate.",98.0,3.4,"InChI=1S/C22H34O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-7,9-11,15-16,19-21,23-25H,2,8,12-14,17-18H2,1H3,(H,26,27)/b6-4?,7-5?,9-3-,15-10+,16-11?/t19-,20?,21-/m0/s1","(7S,15E,17S,19Z)-7,8,17-trihydroxydocosa-9,11,13,15,19-pentaenoic acid",
123953,C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O,"The molecule is a nicotinic acid dinucleotide that is NADP(+) in which the carboxamide group on the pyridine ring is replaced by a carboxy group. It has a role as a calcium channel agonist, a signalling molecule and a metabolite. It derives from a NADP(+). It is a conjugate acid of a nicotinate-adenine dinucleotide phosphate(4-).",359.0,-6.4,"InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1","1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid",[C][=C][C][=Branch2][#Branch1][Branch1][=C][N+1][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C@@H1][Branch2][=Branch1][Branch2][C@@H1][Branch2][=Branch1][Ring1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][C][=Branch1][C][=O][O]
139600843,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O[C@H]8[C@H]([C@H](O[C@H]([C@@H]8O)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O,The molecule is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. The major species at pH 7.3 It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-). It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.,799.0,-16.2,"InChI=1S/C65H108N4O47/c1-15-33(83)40(90)42(92)59(100-15)111-51-31(68-19(5)79)57(113-53-36(86)23(9-71)103-61(44(53)94)108-47-26(12-74)102-56(97)30(39(47)89)67-18(4)78)106-27(13-75)48(51)109-62-45(95)54(37(87)24(10-72)104-62)114-58-32(69-20(6)80)52(112-60-43(93)41(91)34(84)16(2)101-60)49(28(14-76)107-58)110-63-46(96)55(38(88)25(11-73)105-63)116-65(64(98)99)7-21(81)29(66-17(3)77)50(115-65)35(85)22(82)8-70/h15-16,21-63,70-76,81-97H,7-14H2,1-6H3,(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,98,99)/p-1/t15-,16-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56?,57-,58-,59-,60-,61-,62-,63-,65-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate",[C][C@H1][C@H1][Branch2][#C][#C][C@H1][Branch2][#C][#Branch2][C@@H1][Branch2][#C][Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=C][Ring1][C@@H1][Branch2][#Branch2][S][O][C@@H1][Branch2][#Branch2][=Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][=Branch2][#C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Branch2][Ring2][C@H1][Branch2][=Branch1][O][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O-1][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][C@H1][C@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring1][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][N][C][=Branch1][C][=O][C][O][O][O]
91850668,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H](O[C@H]([C@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O,"The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-mannopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.",278.0,-6.3,"InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16-,17+,18-,19+,20+/m1/s1","N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][=Branch2][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring2][=C][O][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=N][O][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][O][C][O][O][O]
51040899,CC(=CCC1=C(C(=CC=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)C,"The molecule is a trihydroxyflavanone that is (2S)-5,7,2'-trihydroxyflavanone substituted by prenyl groups at positions 8 and 3'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.",87.0,6.2,"InChI=1S/C25H28O5/c1-14(2)8-10-16-6-5-7-18(24(16)29)22-13-21(28)23-20(27)12-19(26)17(25(23)30-22)11-9-15(3)4/h5-9,12,22,26-27,29H,10-11,13H2,1-4H3/t22-/m0/s1","(2S)-5,7-dihydroxy-2-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one",[C][C][=Branch2][Branch1][C][=C][C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][P][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][O][C][C][=C][Branch1][C][C][C][O][O][O][C]
44260124,CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O,The molecule is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as icosanoyl. It has a role as an animal metabolite. It is a sphingomyelin 38:1 and a sphingomyelin d18:1. It derives from an icosanoic acid.,108.0,14.4,"InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m0/s1","[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]
50909879,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]([C@H](CO)O)[C@@H](COP(=O)(O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,The molecule is a tetrasaccharide derivative comprising the alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.,365.0,-8.4,"InChI=1S/C23H43O22P/c1-6-11(29)19(16(34)22(40-6)43-18(7(27)2-24)8(28)5-39-46(36,37)38)44-23-17(35)20(13(31)10(4-26)42-23)45-21-15(33)14(32)12(30)9(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1","[(2R,3S,4S)-3-[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4,5-trihydroxypentyl] dihydrogen phosphate",[C][C@H1][C@@H1][Branch2][#Branch1][Ring2][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O][C@@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
10393333,CC[C@H](C)CC/C=C/C=C(\\C)/[C@H](C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O)O,"The molecule is a papulacandin that is papulacandin A in which the 6-O-acylgalactosyl group is replaced by a hydrogen. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a monosaccharide derivative and an organic heterotricyclic compound.",166.0,3.8,"InChI=1S/C31H42O10/c1-4-19(2)11-7-5-8-12-20(3)23(34)13-9-6-10-14-26(36)40-29-28(37)25(17-32)41-31(30(29)38)27-21(18-39-31)15-22(33)16-24(27)35/h5-6,8-10,12,14-16,19,23,25,28-30,32-35,37-38H,4,7,11,13,17-18H2,1-3H3/b8-5+,9-6+,14-10+,20-12+/t19-,23-,25+,28+,29-,30+,31-/m0/s1","[(3S,3'R,4'S,5'R,6'R)-3',4,5',6-tetrahydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate",
592814,C1CC1NC2=NC(=O)NC(=O)N2,"The molecule is a dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent. It has a role as a mouse metabolite. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. It derives from an ammelide.",82.6,-0.5,"InChI=1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)","6-(cyclopropylamino)-1H-1,3,5-triazine-2,4-dione",[C][C][C][Ring1][Ring1][N][C][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2]
6437,C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O,"The molecule is a member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14beta positions. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a member of cardenolides. It derives from a hydride of a 5beta-cardanolide.",87.0,1.5,"InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1","3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one",[C][C@][C][C][C@@H1][Branch2][Ring2][O][C][C@H1][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch2][C@@H1][Branch2][Ring1][N][C][C@][Branch2][Ring1][=Branch1][C@@][Ring1][=Branch1][Branch1][S][C][C][C@@H1][Ring1][Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C][O][O]
121596240,C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](CC7=CC(=O)CC[C@]67C)O)O)C,"The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA.",458.0,-2.9,"InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4R)-4-[(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@H1][Branch2][#Branch1][=C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=C][C@H1][Branch2][Ring1][=Branch2][C][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch1][S][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][O][O][C]
10944473,CCCCCC[C@@H]1[C@H]2[C@H](C(=C)C(=O)O2)C(=O)O1,"The molecule is a furofuran that is (3aR,6aR)-hexahydrofuro[3,4-b]furan substituted by an oxo group at positions 2 and 4, methylene group at position 3 and by an hexyl group at position 6. It is a metabolite isolated from several species of fungi. It has a role as an antifungal agent and a fungal metabolite. It is a gamma-lactone and a furofuran.",52.6,3.1,"InChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3/t9-,10+,11+/m1/s1","(3aS,6R,6aR)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione",[C][C][C][C][C][C][C@@H1][C@H1][C@H1][Branch1][N][C][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][O]
6439889,CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC,"The molecule is a fatty acid methyl ester obtained from the formal condensation of methanol and gamma-linolenic acid. It has a role as a bacterial metabolite, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It derives from a gamma-linolenic acid.",26.3,6.2,"InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-","methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate",
72193767,CCCCC/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA.",400.0,1.1,"InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2E,8Z,11Z,14Z)-icosa-2,8,11,14-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
70680267,CC1CN(CCC1CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CCC4=CC5=CC[C@H](C[C@]56CC[C@]34O6)N(C)C)C)C,"The molecule is a member of the class of cortistatins that is substituted by a dimethylamino group at the 3alpha position and a (2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl group at the 17 position, with double bonds at the 1-10 and 9-19 positions (the 3R,5R,17beta enantiomer).",15.7,6.4,"InChI=1S/C32H52N2O/c1-22(7-8-24-14-18-34(6)21-23(24)2)28-11-12-29-30(28,3)15-13-26-19-25-9-10-27(33(4)5)20-31(25)16-17-32(26,29)35-31/h9,19,22-24,27-29H,7-8,10-18,20-21H2,1-6H3/t22-,23?,24?,27-,28-,29-,30-,31-,32-/m1/s1","(1S,2R,5R,6R,14R,16R)-5-[(2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine",[C][C][C][N][Branch2][Branch1][Ring2][C][C][C][Ring1][=Branch1][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=C][C][C][C][=C][C][=C][C][C@H1][Branch1][#C][C][C@][Ring1][=Branch1][C][C][C@][Ring1][#C][Ring1][O][O][Ring1][Branch1][N][Branch1][C][C][C][C][C]
10205431,CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C)O)O)C=CC(O2)(C)C,"The molecule is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, a histamine antagonist and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a chromenol, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.",145.0,5.2,"InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3","1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-2-methylbutan-1-one",[C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring2][Branch2][=C][Branch2][Ring2][Ring1][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][O][C][=Branch1][C][=O][C][O][O][C][=C][C][Branch1][Branch1][O][Ring2][Ring1][=Branch2][Branch1][C][C][C]
124202377,C1=CC(=C(C=C1O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O,"The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of 2-(glutathion-S-yl)hydroquinone; major species at pH 7.3. It is a conjugate base of a 2-(glutathion-S-yl)-1,4-hydroquinone.",232.0,-2.0,"InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-1/t9-,10-/m0/s1","(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2,5-dihydroxyphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate",[C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][S][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O]
134692071,CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,The molecule is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is hexadecanoyl. A synthetic modification of the natural ganglioside GM2.,461.0,4.5,"InChI=1S/C65H117N3O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(75)41(68-48(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-87-62-55(83)54(82)57(46(36-71)89-62)91-63-56(84)60(58(47(37-72)90-63)92-61-50(67-40(4)74)53(81)52(80)45(35-70)88-61)94-65(64(85)86)33-43(76)49(66-39(3)73)59(93-65)51(79)44(77)34-69/h29,31,41-47,49-63,69-72,75-77,79-84H,5-28,30,32-38H2,1-4H3,(H,66,73)(H,67,74)(H,68,78)(H,85,86)/b31-29+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61-,62+,63-,65-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][=Branch2][Ring1][C][O][C@H1][C@@H1][Branch2][Branch2][O][C@H1][Branch2][Branch2][=Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][#Branch1][Ring2][C@H1][Branch2][Ring2][#Branch1][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][O][O][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]
91972225,CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-],The molecule is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.,60.4,38.3,"InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/p-1/t72?,73?,74?,75?,76-,77-/m1/s1",(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Branch1][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][O-1]
77797,CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"The molecule is a sulfonamide obtained by the formal condensation of perfluorooctane-1-sulfonic acid with ethylamine. It has a role as an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It derives from a perfluorooctane-1-sulfonic acid and an ethylamine.",54.6,5.6,"InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3","N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Branch1][#Branch1][C][Branch2][Ring2][#C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][#C][C][Branch2][Ring1][#Branch1][C][Branch1][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F]
49852370,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O,The molecule is an amino trisaccharide comprising an N-acetyl beta-D-galactosaminyl residue flanked by two D-galactopyranose residues (one at the reducing end). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.,278.0,-6.3,"InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16+,17+,18?,19+,20-/m1/s1","N-[(2S,3R,4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][=Branch2][C@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][C][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
6604385,C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl,"The molecule is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of isoconazole. It is a conjugate base of a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole.",27.0,5.3,"InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m0/s1","1-[(2R)-2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole",[C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][O][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl]
11058078,CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O,"The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-mannopyranose joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylmannose derivative. It derives from a N-acetyl-D-mannosamine and a beta-D-galactose.",198.0,-4.7,"InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7+,8+,9-,10+,11-,12-,13?,14+/m1/s1","N-[(3S,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch2][Ring2][Ring2][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
20849025,CC(C)CC(=O)NCC(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isovalerylglycine.",69.2,1.0,"InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1",2-(3-methylbutanoylamino)acetate,[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1]
10455148,C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,"The molecule is an organic disulfide that is the L-cysteinyl derivative of glutathione. It has a role as a human metabolite. It is a glutathione derivative, an organic disulfide and a dicarboxylic acid monoamide.",273.0,-7.7,"InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7-,8-/m0/s1",(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid,[C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=C][C][S][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
124693,C1CN1C2=C(C(=O)C(=C(C2=O)NCCO)N3CC3)NCCO,"The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 have been replaced by aziridin-1-yl groups while the hydrogens at positions 3 and 6 have been replaced by (2-hydroxyethyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a member of aziridines, an enamine, a primary alcohol, a secondary amino compound and a member of 1,4-benzoquinones.",105.0,-1.5,"InChI=1S/C14H20N4O4/c19-7-1-15-9-11(17-3-4-17)14(22)10(16-2-8-20)12(13(9)21)18-5-6-18/h15-16,19-20H,1-8H2","2,5-bis(aziridin-1-yl)-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione",[C][C][N][Ring1][Ring1][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][N][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][N][C][C][O][N][C][C][Ring1][Ring1][N][C][C][O]
6603933,C[Se]C[C@H](C(=O)O)N,The molecule is a D-alpha-amino acid compound having methylselanylmethyl as the side-chain. It is a Se-methylselenocysteine and a D-alpha-amino acid. It is a conjugate base of a Se-methyl-D-selenocysteinium. It is a conjugate acid of a Se-methyl-D-selenocysteinate. It is an enantiomer of a Se-methyl-L-selenocysteine.,63.3,,"InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",(2S)-2-amino-3-methylselanylpropanoic acid,[C][Se][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
5362457,CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OCC6=CC=CC=C6)CCN3C,"The molecule is the 3-O-benzyl and 6-myristyl derivative of morphine, for which it is a prodrug. Myrophine is almost invariably used as the hydrochloride. It has a role as a prodrug and an opioid analgesic. It is a benzyl ether and a tetradecanoate ester. It derives from a morphine.",48.0,9.5,"InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1","[(4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] tetradecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][=C][C@H1][C@H1][C][C][=C][C@][Ring1][=Branch1][Branch2][Ring1][=Branch2][C@H1][Ring1][#Branch2][O][C][Ring1][Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring2][Ring1][=Branch1][C]
135398735,C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C,"The molecule is a member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei) It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor, a DNA synthesis inhibitor, an antitubercular agent, a leprostatic drug, an Escherichia coli metabolite, a protein synthesis inhibitor, a neuroprotective agent, an angiogenesis inhibitor, a pregnane X receptor agonist and an antineoplastic agent. It is a N-iminopiperazine, a N-methylpiperazine, a hydrazone, a cyclic ketal, a semisynthetic derivative and a member of rifamycins. It is a tautomer of a rifampicin zwitterion.",220.0,4.9,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1","[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",
70678659,CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O,"The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3 It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).",448.0,7.1,"InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(63)59(76)61-40(41(62)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-81-87(77,78)86-58-54(74)50(70)49(69)53(73)57(58)84-60-55(75)45(65)44(64)43(83-60)39-82-88(79,80)85-56-51(71)47(67)46(66)48(68)52(56)72/h40-58,60,62-75H,3-39H2,1-2H3,(H,61,76)(H,77,78)(H,79,80)/p-2/t40-,41+,42?,43+,44+,45-,46?,47-,48+,49+,50+,51+,52+,53-,54+,55-,56?,57+,58+,60-/m0/s1","[(2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[oxido-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxymethyl]oxan-2-yl]oxycyclohexyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][=Branch2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][#Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch2][=Branch1][=Branch2][C@@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][O][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][O][O][O][O][O][O][O][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
176155,CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F,"The molecule is a member of the class of imidazoles carrying 4-methylsulfinylphenyl, 4-pyridyl and 4-fluorophenyl substituents at positions 2, 4 and 5 respectively. An inhibitor of mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a Hsp90 inhibitor, a neuroprotective agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, a member of monofluorobenzenes, a member of pyridines and a sulfoxide.",77.8,3.2,"InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)",4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine,[C][S][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][#C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F]
129626675,C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O,The molecule is a CDP-sugar having aldehydo-D-ribose as the sugar component with the CDP moiety attached at position 5. It derives from an aldehydo-D-ribose. It is a conjugate acid of a CDP-D-ribose(2-).,288.0,-6.3,"InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-3,6-8,10-13,19-23H,4-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1","[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] hydrogen phosphate",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N][C@H1][C@@H1][Branch2][Ring2][=N][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][O][C@H1][Branch1][#Branch1][C@H1][Branch1][Ring1][C][=O][O][O][O][O][O]
49852452,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O,The molecule is a doubly-charged organosulfate oxoanion arising from deprotonation of the sulfate OH groups of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine It is a conjugate base of a 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine.,475.0,-10.0,"InChI=1S/C28H48N2O27S2/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48)/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1","[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][#Branch2][C@H1][Branch2][=Branch1][Branch1][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][C@H1][C@@H1][Branch2][Ring2][S][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][O][N][C][=Branch1][C][=O][C][O][O][C@H1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][O]
92136151,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC5C4O5)O,"The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,3-epoxy-2,3-dihydrobenzoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2,3-epoxy-2,3-dihydrobenzoyl-CoA.",413.0,-5.6,"InChI=1S/C28H40N7O18P3S/c1-28(2,22(38)25(39)31-7-6-17(36)30-8-9-57-27(40)14-4-3-5-15-20(14)50-15)11-49-56(46,47)53-55(44,45)48-10-16-21(52-54(41,42)43)19(37)26(51-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,37-38H,6-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t15?,16-,19-,20?,21-,22+,26-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][C][Ring1][=Branch1][O][Ring1][Ring1][O]
91861847,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O,"The molecule is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which disubstituted D-galactosyl residue has beta- configuration at the anomeric centre, while the L-fucosyl group at position 2 and the D-galactosyl group at position 3 have alpha- and beta- configuration, respectively.",248.0,-5.3,"InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16+,17-,18-/m0/s1","(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Branch1][C@@H1][Branch2][Ring2][S][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O]
95715,C1CN1C2=CC(=O)C(=CC2=O)N3CC3,"The molecule is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups. It has a role as a mutagen and an alkylating agent. It is a member of 1,4-benzoquinones and a member of aziridines.",40.2,0.2,"InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2","2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione",[C][C][N][Ring1][Ring1][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][N][C][C][Ring1][Ring1]
439886,CN1CCC[C@@H]1C2=CNC(=O)C=C2,The molecule is a 6-hydroxynicotine. It derives from a (R)-nicotine. It is a conjugate base of a (R)-6-hydroxynicotinium. It is an enantiomer of a (S)-6-hydroxynicotine.,32.299,0.1,"InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1",5-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyridin-2-one,[C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][N][C][=Branch1][C][=O][C][=C][Ring1][#Branch1]
6917864,C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C,"The molecule is an artemisinin derivative that is the hemisuccinate ester of the lactol resulting from the reduction of the lactone carbonyl group of artemisinin. It is used, generally as the sodium salt, for the treatment of malaria. It has a role as an antimalarial. It is an artemisinin derivative, a sesquiterpenoid, a dicarboxylic acid monoester, a cyclic acetal, a semisynthetic derivative and a hemisuccinate.",101.0,2.5,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1","4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid",[C][C@@H1][C][C][C@H1][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring1][Branch2][O][C@H1][C@@][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@][Branch1][Ring2][O][Ring1][#Branch1][Branch1][Branch1][O][O][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C]
24798742,C1CN(CC2=C1N=CN2)C3=NC=NC4=C3C(=CN4)Cl,"The molecule is an imidazopyridine that is 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine in which the amino hydrogen is replaced by a 5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl group. A potent inhibitor of AKT1 kinase. It has a role as an AKT1 kinase inhibitor. It is a pyrrolopyrimidine, an imidazopyridine, an organochlorine compound, a tertiary amino compound and an aromatic amine.",73.5,1.5,"InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)","5-chloro-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine",[C][C][N][Branch1][O][C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][Branch1][Cl]
56601654,CC(=O)OC[C@@]12[C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]1CC([C@H]([C@@H]2O)O)(C)C)C)O,"The molecule is a triterpenoid saponin that is barringtogenol C which is acetylated at position 28 and attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is an acetate ester, a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin and a triol. It derives from a barringtogenol C. It derives from a hydride of an oleanane.",324.0,-0.1,"InChI=1S/C49H80O20/c1-21(52)64-20-49-23(15-44(2,3)39(61)40(49)62)22-9-10-28-46(6)13-12-30(45(4,5)27(46)11-14-47(28,7)48(22,8)16-29(49)53)68-43-38(69-42-37(60)35(58)32(55)25(18-51)66-42)33(56)26(19-63-43)67-41-36(59)34(57)31(54)24(17-50)65-41/h9,23-43,50-51,53-62H,10-20H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,46-,47+,48+,49-/m0/s1","[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4,5-trihydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate",[C][C][=Branch1][C][=O][O][C][C@@][C@@H1][Branch2][=Branch2][=C][C][C@@][Branch2][=Branch2][Branch2][C][=Branch2][#Branch1][#C][=C][C][C@H1][C@][Ring1][=Branch1][Branch2][#Branch1][Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch2][=Branch1][O][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C@H1][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=C][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][C][C@@H1][Ring2][Branch1][=Branch1][C][C][Branch1][#Branch2][C@H1][Branch1][=Branch1][C@@H1][Ring2][Branch1][#Branch2][O][O][Branch1][C][C][C][C][O]
5284466,[Cl-].[Cl-].[Sn+2],"The molecule is an inorganic chloride that has formula Cl2Sn. It has a role as a reducing agent, a food additive and a mordant. It is a tin molecular entity and an inorganic chloride. It contains a tin(2+).",0.0,,InChI=1S/2ClH.Sn/h2*1H;/q;;+2/p-2,tin(2+);dichloride,[Cl-1].[Cl-1].[Sn+2]
6426909,CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,"The molecule is a monoterpenoid indole alkaloid with formula C21H26N2O2. It is isolated from the flowering plant genus, Tabernaemontana. It has a role as an antileishmanial agent, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-coronaridine(1+).",45.3,3.5,"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14+,19+,21-/m1/s1","methyl (1S,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate",[C][C][C@H1][C][C@@H1][C][C@@][Branch2][Ring1][O][C@H1][Ring1][=Branch1][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][C][=C][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C]
22035237,C1=CC(=C(C=C1/C=C\\2/C=C(OC2=O)C3=CC(=C(C=C3)O)O)O)O,"The molecule is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a member of catechols and a butenolide.",107.0,2.6,"InChI=1S/C17H12O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-8,18-21H/b11-5-","(3Z)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]furan-2-one",
25201390,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC,"The molecule is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is also hexadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycerol-3-phosphate.",125.0,12.8,"InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1","[(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
8501,C1=CC(=CC=C1C(=O)Cl)Cl,The molecule is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position. It is an acyl chloride and a member of monochlorobenzenes. It derives from a 4-chlorobenzoic acid.,17.1,3.6,InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,4-chlorobenzoyl chloride,[C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][Cl][Cl]
126843490,C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CCC(=O)C7)C)C,The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxolithocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholan-24-oyl-CoA.,417.0,0.1,"InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@H1][Branch2][#Branch1][=C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C]
91859343,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O,The molecule is a member of the class of neraminic acids that is beta-D-Galp-(1->3)-2-acetamido-2-deoxy-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp in which position 3 of the Galp residue is attached to position 2 of the N-glycolylneuraminic acid.,523.0,-11.6,"InChI=1S/C37H62N2O30/c1-9(46)38-18-29(67-34-25(56)22(53)20(51)12(4-41)63-34)21(52)13(5-42)62-33(18)66-28-15(7-44)64-35(65-27-14(6-43)61-32(58)24(55)23(27)54)26(57)31(28)69-37(36(59)60)2-10(47)17(39-16(49)8-45)30(68-37)19(50)11(48)3-40/h10-15,17-35,40-45,47-48,50-58H,2-8H2,1H3,(H,38,46)(H,39,49)(H,59,60)/t10-,11+,12+,13+,14+,15+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,37-/m0/s1","(2S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch2][Ring1][C@H1][Branch2][#Branch1][=C][C@H1][Branch2][#Branch1][Branch2][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][=Branch1][N][O][C@H1][Branch2][Branch1][Ring1][C@@H1][Branch2][Ring2][=C][C@H1][Ring1][=Branch1][O][C@@][Branch2][Ring1][P][C][C@@H1][Branch2][Ring1][O][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][C][=Branch1][C][=O][O][O][O][C@@H1][C@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
5283159,CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O,"The molecule is an oxoicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z), (11Z)- and (14Z)-double bonds. It has a role as a human metabolite, a mouse metabolite and an immunomodulator. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5-oxo-ETE(1-).",54.4,5.1,"InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+","(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid",
14213975,CC1(C(=CC2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C,"The molecule is a member of the class of coumarins that is 2H,8H-pyrano[3,2-g]chromen-2-one substituted by geminal methyl groups at position 8, a hydroxy group at position 5, and a 2-methylbut-3-en-2-yl group at positions 7 and 10. It has a role as a plant metabolite. It is a member of coumarins, a member of phenols and an organic heterotricyclic compound.",55.8,5.9,"InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-19(26)14-11-12-17(25)27-20(14)18(23(5,6)10-2)21(15)28-24(16,7)8/h9-13,26H,1-2H2,3-8H3","5-hydroxy-2,2-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one",[C][C][Branch2][Branch1][Ring2][C][=Branch2][Ring2][#Branch1][=C][C][=C][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch2][Ring1][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=C][C][=Branch1][C][=O][O][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C]
17754024,C1=C[C@@H]([C@@H](C(=C1)C(=O)O)N)O,"The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has R-configuration, whilst that attached to the hydroxy group has S-configuration. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.",83.6,-2.8,"InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m0/s1","(5S,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid",[C][=C][C@@H1][Branch1][S][C@@H1][Branch1][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][O]
44602409,CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)[O-])C.C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5,The molecule is the (S)-camphorsulfonate salt of trimethaphan. It has a role as an antihypertensive agent. It contains a trimethaphan and a (S)-camphorsulfonate.,107.0,,"InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1/t;7-,10-/m.1/s1","3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate",[C][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C@][Ring1][Branch1][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C].[C][C][C][C][C][Branch1][Branch2][C][S+1][Ring1][Branch1][C][Ring1][Branch2][N][Branch1][P][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
10176229,C[C@@H]1CC(=O)CC(C1=O)(C)C,"The molecule is a member of the class of cyclohexanones that is cyclohexane-1,4-dionecarrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the R-enantiomer). It has a role as a bacterial metabolite. It derives from a cyclohexane-1,4-dione.",34.1,0.9,"InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m1/s1","(6R)-2,2,6-trimethylcyclohexane-1,4-dione",[C][C@@H1][C][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][Ring1][#Branch1][=O][Branch1][C][C][C]
196730,CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)O,"The molecule is a tetracenomycin that is 1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a member of tetracenequinones, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin D3(1-).",152.0,3.7,"InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)","3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxotetracene-2-carboxylic acid",[C][C][=C][Branch2][Ring2][N][C][=Branch2][Ring2][#Branch1][=C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch2][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O][O][O][C][=Branch1][C][=O][O]
40469168,C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O,The molecule is the carbohydrate acid derivative anion that is the conjugate base of baicalin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a baicalin.,186.0,1.8,"InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-1/t16-,17-,18+,19-,21+/m0/s1","(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#Branch2][C][=Branch2][Ring2][Branch1][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][O][O][O][O]
447213,C1=CC=C(C=C1)C[C@@H](CO)N,"The molecule is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is a member of amphetamines, an amino alcohol, a primary amino compound and a primary alcohol.",46.2,0.7,"InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1",(2S)-2-amino-3-phenylpropan-1-ol,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][Ring1][C][O][N]
654,CCOP(=O)(O)OCC,The molecule is a dialkyl phosphate having ethyl as the alkyl group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a diethylphosphate(1-).,55.8,-0.3,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",diethyl hydrogen phosphate,[C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C]
78319901,C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C,"The molecule is a member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indazoles, a member of pyrimidines, a member of morpholines, a member of cyclopropanes, an aromatic ether and a tertiary amino compound.",76.2,3.2,"InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+","(2R,6S)-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine",[C][C@@H1][C][N][Branch1][=Branch2][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][C][=N][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][Branch1][C][C][Ring1][Ring1][C]
70679179,CCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O,The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.,128.0,11.3,"InChI=1S/C39H79N2O7P/c1-7-8-9-10-11-12-13-14-15-18-22-25-28-31-38(43)39(44)40-36(34-48-49(45,46)47-33-32-41(4,5)6)37(42)30-27-24-21-19-16-17-20-23-26-29-35(2)3/h27,30,35-38,42-43H,7-26,28-29,31-34H2,1-6H3,(H-,40,44,45,46)/b30-27+/t36-,37+,38?/m0/s1","[(E,2S,3R)-3-hydroxy-2-(2-hydroxyheptadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][P][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O]
71581143,CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-).",389.0,6.3,"InChI=1S/C51H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4-7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenethioate",
21635054,C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC,The molecule is the conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a tropane alkaloid and an ammonium ion derivative. It is a conjugate acid of a cocaine.,57.0,2.3,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1","methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate",[C][NH1+1][C@H1][C][C][C@@H1][Ring1][Branch1][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C]
516951,OP(=O)(O)[O-].[K+],The molecule is a potassium salt in which dihydrogen phosphate(1-) is the counterion. It has a role as a fertilizer. It is a potassium salt and an inorganic phosphate.,80.6,,"InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1",potassium;dihydrogen phosphate,[O][P][=Branch1][C][=O][Branch1][C][O][O-1].[K+1]
118797923,CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O,"The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a hexadecanoic acid.",210.0,11.2,"InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42-47,50-54H,3-10,12,14-16,19,22-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-/t39-,42?,43-,44+,45-,46-,47?/m1/s1","[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate",
44244678,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC,The molecule is a cardiolipin derivative in which three of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl) with the fourth being 12-aminolauroyl (12-aminododecanoyl). It is a conjugate acid of a 12-aminolauroyl tripalmitoyl cardiolipin(2-).,263.0,19.8,"InChI=1S/C69H135NO17P2/c1-4-7-10-13-16-19-22-25-28-32-37-42-47-52-66(72)80-59-64(86-68(74)54-49-44-39-33-29-26-23-20-17-14-11-8-5-2)61-84-88(76,77)82-57-63(71)58-83-89(78,79)85-62-65(60-81-67(73)53-48-43-38-35-31-36-41-46-51-56-70)87-69(75)55-50-45-40-34-30-27-24-21-18-15-12-9-6-3/h63-65,71H,4-62,70H2,1-3H3,(H,76,77)(H,78,79)/t63-,64+,65+/m0/s1",[(2R)-3-[[(2S)-3-[[(2R)-3-(12-aminododecanoyloxy)-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][=Branch1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Branch1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
52951892,CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@]([C@@]4(CC3)C)(C5=COC=C5)O)C)C,"The molecule is a limonoid that is azadiradione substituted by a hydroxy group at position 17. It has been isolated from Azadirachta indica. It has a role as a metabolite, a plant metabolite and an enzyme inhibitor. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from an azadiradione.",93.8,3.9,"InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28+/m1/s1","[(5R,7R,8R,9R,10R,13R,17S)-17-(furan-3-yl)-17-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-5,6,7,9,11,12-hexahydrocyclopenta[a]phenanthren-7-yl] acetate",[C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][C@][Branch1][=C][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][Branch2][Ring2][=Branch1][C@@H1][C@@][Ring1][=N][Branch2][Ring1][=C][C][=C][C][=Branch1][C][=O][C@][Branch1][O][C@@][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][#Branch2][C][Branch1][Branch2][C][=C][O][C][=C][Ring1][Branch1][O][C][C]
131708343,CC/C=C\\CC1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O,"The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-jasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative and a fatty amide. It is a conjugate acid of a N-[(3R)-jasmonyl]-L-isoleucinate.",83.5,2.7,"InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14?,17-/m0/s1","(2S,3S)-3-methyl-2-[[2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid",
9832292,C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\\C(=O)O,"The molecule is a fumarate salt prepared from (S,S)-formoterol by reaction of one molecule of fumaric acid for every two molecules of (S,S)-formoterol. It contains a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol fumarate.",256.0,,"InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1",(E)-but-2-enedioic acid;N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide,
637568,COC(=O)/C=C/C(=O)OC,"The molecule is an enoate ester resulting from the formal condensation of both carboxy groups of fumaric acid with methanol. Used for treatment of adults with relapsing forms of multiple sclerosis. It has a role as an immunomodulator and an antipsoriatic. It is an enoate ester, a methyl ester and a diester. It derives from a methanol and a fumaric acid.",52.6,0.7,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",dimethyl (E)-but-2-enedioate,[C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O][C]
91825739,CCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O,The molecule is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxydecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxydecanoyl-CoA.,421.0,-3.2,"InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19?,20-,24-,25-,26+,30-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxydecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][C][C][C][C][C][C][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O]
6928499,CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-],The molecule is the conjugate base of N-acetyl-L-phenylalanine; major species at pH 7.3. It derives from a L-phenylalaninate. It is a conjugate base of a N-acetyl-L-phenylalanine. It is an enantiomer of a N-acetyl-D-phenylalaninate.,69.2,1.3,"InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1",(2S)-2-acetamido-3-phenylpropanoate,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
52931145,CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCC)O,The molecule is a N-hexadecenoylsphingosine-1-phosphocholine in which the amino group of sphingosine is in amide linkage with a 9Z-hexadecenoyl fatty acid. It has a role as a mouse metabolite.,108.0,11.3,"InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,30,32,37-38,42H,6-16,18,20-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b19-17-,32-30+/t37-,38+/m0/s1","[(E,2S,3R)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate",
86278053,C[N+]12CCC3=CC4=C(C(=C3[C@@H]1[C@H](C5=C(C2)C(=C(C=C5)OC)OC)O)O)OCO4,The molecule is a quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. It derives from a (S)-canadine.,77.4,1.7,"InChI=1S/C21H23NO6/c1-22-7-6-11-8-15-21(28-10-27-15)19(24)16(11)17(22)18(23)12-4-5-14(25-2)20(26-3)13(12)9-22/h4-5,8,17-18,23H,6-7,9-10H2,1-3H3/p+1/t17-,18+,22?/m1/s1","(1R,21S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-3,21-diol",[C][N+1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch2][Ring1][P][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C@H1][Branch2][Ring1][=Branch1][C][=C][Branch1][Ring2][C][Ring1][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][O][C][O][C][O][O][O][C][O][Ring2][Ring1][=Branch1]
129320431,C/C/1=C\\CC/C(=C/[C@H]([C@H](CC1)C(C)C)O)/C,The molecule is a sesquiterpenoid obtained formally from (-)-germacrene A by hydroxylation at position 6 and hydrogenation across the C(11)-C(12) double bond. It is a sesquiterpenoid and a secondary allylic alcohol. It derives from a hydride of a (-)-germacrene A.,20.2,3.4,"InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15-/m1/s1","(1S,2E,6E,10R)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-ol",
3378093,CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CCN(CC7)C)CO6,"The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a serotonergic antagonist. It is an organic heterotetracyclic compound, an azaspiro compound, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a SB 224289(1+).",71.7,5.6,"InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3","[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-(1'-methylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)methanone",[C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][O][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][Ring1][=N]
5282161,C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O,The molecule is an anthocyanin cation. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine.,287.0,,"InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1","[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",[C][=C][C][=Branch2][#Branch1][#C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch2][Ring1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][O]
70678630,C(C[NH3+])C[NH2+]CC[C@@H](C(=O)[O-])[NH3+],The molecule is the alpha-amino-acid cation formed from carboxynorspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 9; the major structure of carboxynorspermidine at pH 7.3. It is a conjugate acid of a carboxynorspermidine.,112.0,-3.4,"InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1",(2S)-2-azaniumyl-4-(3-azaniumylpropylazaniumyl)butanoate,[C][Branch1][Ring1][C][NH3+1][C][NH2+1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
91828267,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-],"The molecule is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexacosanoylglycine.",69.2,12.5,"InChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)29-26-28(31)32/h2-26H2,1H3,(H,29,30)(H,31,32)/p-1",2-(hexacosanoylamino)acetate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1]
3406,CC1=CNN=C1,"The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4. It has a role as an antidote, a protective agent and an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor. It derives from a hydride of a 1H-pyrazole.",28.7,1.4,"InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)",4-methyl-1H-pyrazole,[C][C][=C][N][N][=C][Ring1][Branch1]
5362065,C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O,"The molecule is a third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections. It has a role as an antibacterial drug and a drug allergen.",238.0,-0.7,"InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1","(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",
132282507,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)[O-])O)O,The molecule is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#9. The conjugate base of oscr#9 and the major species at pH 7.3. It is a conjugate base of an oscr#9.,99.0,0.3,"InChI=1S/C11H20O6/c1-7-8(12)6-9(13)11(17-7)16-5-3-2-4-10(14)15/h7-9,11-13H,2-6H2,1H3,(H,14,15)/p-1/t7-,8+,9+,11+/m0/s1","5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoate",[C][C@H1][C@@H1][Branch2][Ring1][=Branch1][C][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
24778485,CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OCC(CO)O)O)O)O,"The molecule is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin F2alpha with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an olefinic compound, a secondary alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha.",127.0,1.7,"InChI=1S/C23H40O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-22,24-28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,21-,22+/m0/s1","2,3-dihydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate",
132282499,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=O)[O-])O)O,The molecule is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#38. The conjugate base of oscr#38 and the major species at pH 7.3. It is a conjugate base of an oscr#38.,99.0,8.8,"InChI=1S/C27H52O6/c1-23-24(28)22-25(29)27(33-23)32-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-26(30)31/h23-25,27-29H,2-22H2,1H3,(H,30,31)/p-1/t23-,24+,25+,27+/m0/s1","21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoate",[C][C@H1][C@@H1][Branch2][Ring2][#Branch1][C][C@H1][Branch2][Ring1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
6992022,[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)[O-])O)O,The molecule is a D-galactopyranuronate that has beta configuration at the anomeric centre. It is a conjugate base of a beta-D-galacturonic acid.,130.0,-1.7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6+/m0/s1","(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate",[C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@H1][Branch1][#Branch2][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O-1][O][O]
146026592,CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)N,"The molecule is a 12 amino acid oligopeptide fragment of apelin-13 lacking the terminal L-phenylalanine residue. It has a role as a human metabolite, a neuroprotective agent, a human blood serum metabolite and a biomarker. It is a conjugate base of an apelin-12(3+).",629.0,-8.4,"InChI=1S/C60H102N22O15S/c1-33(2)27-40(77-50(88)37(12-6-21-69-59(64)65)74-55(93)44-15-9-24-81(44)56(94)38(13-7-22-70-60(66)67)75-48(86)35(62)17-18-46(63)84)51(89)79-42(31-83)53(91)78-41(28-34-29-68-32-72-34)52(90)73-36(11-4-5-20-61)49(87)71-30-47(85)80-23-8-14-43(80)54(92)76-39(19-26-98-3)57(95)82-25-10-16-45(82)58(96)97/h29,32-33,35-45,83H,4-28,30-31,61-62H2,1-3H3,(H2,63,84)(H,68,72)(H,71,87)(H,73,90)(H,74,93)(H,75,86)(H,76,92)(H,77,88)(H,78,91)(H,79,89)(H,96,97)(H4,64,65,69)(H4,66,67,70)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1","(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid",[C][C][Branch1][C][C][C][C@@H1][Branch2][#Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][N]
9839519,CC(C)/C=C/CCCCC(=O)OCC1=CC(=C(C=C1)O)OC,"The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of (6E)-8-methylnon-6-enoic acid with the benzylic hydroxy group of vanillyl alcohol. A non-pungent analogue of capsaicin with a similar biological profile. It has a role as a plant metabolite, a hypoglycemic agent, an anti-allergic agent, an antioxidant, an angiogenesis inhibitor, an anti-inflammatory agent and a capsaicin receptor agonist. It is a carboxylic ester, a monomethoxybenzene and a member of phenols. It derives from a vanillyl alcohol.",55.8,4.2,"InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3/b8-6+",(4-hydroxy-3-methoxyphenyl)methyl (E)-8-methylnon-6-enoate,[C][C][Branch1][C][C][/C][=C][/C][C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C]
5497105,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C,"The molecule is trianion of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate.",122.0,4.2,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+","[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate",[C][C][=Branch2][Ring2][N][=C][C][C][/C][=Branch2][Ring2][Ring2][=C][/C][C][/C][=Branch2][Ring1][N][=C][/C][C][/C][=Branch2][Ring1][Ring2][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][/C][/C][/C][C]
23656876,CC1=C(C=CC(=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C)O,"The molecule is a member of the class of phenols that is torasemide which carries a hydroxy group at position 4' of the phenyl ring. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a secondary amino compound, an aminopyridine, a N-sulfonylurea and a member of phenols. It derives from a torasemide.",129.0,2.3,"InChI=1S/C16H20N4O4S/c1-10(2)18-16(22)20-25(23,24)15-9-17-7-6-13(15)19-12-4-5-14(21)11(3)8-12/h4-10,21H,1-3H3,(H,17,19)(H2,18,20,22)",1-[4-(4-hydroxy-3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea,[C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][Branch1][#Branch1][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O]
70678703,CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3)C(=C)C)OC,"The molecule is an extended flavonoid that is 6,7-dihydro-8H-chromeno[3,2-d][1]benzoxepin-8-one substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 11, a (1E)-3-methylbut-1-en-1-yl group at position 10 and a prop-1-en-2-yl at position 6. It is isolated from the woods of Artocarpus elasticus and shows moderate cytotoxicity against murine leukemia P-388 cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid and an aromatic ether.",85.2,6.1,"InChI=1S/C26H26O6/c1-13(2)6-8-16-20(30-5)12-22-23(24(16)28)25(29)18-11-19(14(3)4)31-21-10-15(27)7-9-17(21)26(18)32-22/h6-10,12-13,19,27-28H,3,11H2,1-2,4-5H3/b8-6+","3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6-prop-1-en-2-yl-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one",[C][C][Branch1][C][C][/C][=C][/C][=C][Branch2][Ring2][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][=Branch2][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][Branch1][Ring2][C][Ring1][=N][C][=Branch1][C][=C][C][O][C]
123131535,CSCCCCCCCC[C@@H](C(=O)[O-])[NH3+],The molecule is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-hexahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a hexahomomethionine zwitterion.,93.1,1.0,"InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/t10-/m0/s1",(2S)-2-azaniumyl-10-methylsulfanyldecanoate,[C][S][C][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
23462646,C#CCC(=O)[O-],The molecule is a monocarboxylic acid anion that is the conjugate base of 3-butynoic acid; major species at pH 7.3. It is a conjugate base of a 3-butynoic acid.,40.1,0.7,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/p-1",but-3-ynoate,[C][#C][C][C][=Branch1][C][=O][O-1]
24778949,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,"The molecule is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.",111.0,12.1,"InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-25,27,31,33,44H,6-7,9,11-13,15,17-19,23,26,28-30,32,34-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1","[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
54692919,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)C,"The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4,5-dihydroxybenzoic acid.",80.6,12.6,"InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+","4-carboxy-2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-hydroxyphenolate",[C][C][=Branch2][Branch1][S][=C][C][C][/C][=Branch2][Branch1][Branch2][=C][/C][C][/C][=Branch2][Ring2][S][=C][/C][C][/C][=Branch2][Ring2][Branch2][=C][/C][C][/C][=Branch2][Ring1][S][=C][/C][C][/C][=Branch2][Ring1][Branch2][=C][/C][C][=C][Branch1][P][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O-1][/C][/C][/C][/C][/C][C]
25886395,CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\\CCCC(=O)[O-])O,"The molecule is a thromboxane anion that is the conjugate base of 11-dehydro-thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-dehydro-thromboxane B2.",107.0,3.2,"InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1","(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoate",
91825600,C(CC(=O)NO)[C@@H](C(=O)[O-])[NH3+],The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of glutamine hydroxamate; major species at pH 7.3. It is a tautomer of a glutamine hydroxamate.,117.0,-3.6,"InChI=1S/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",(2S)-2-azaniumyl-5-(hydroxyamino)-5-oxopentanoate,[C][Branch1][Branch2][C][C][=Branch1][C][=O][N][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
122198259,CC[C@H](/C=C/C=C\\CC(/C=C/C=C/C=C\\C(CCCC(=O)[O-])O)O)O,"The molecule is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid.",101.0,3.0,"InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18?,19?/m1/s1","(6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate",
118796935,C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)COP(=O)(O)O,The molecule is a cyclitol phosphate that is validamine carrying a single monophosphate substituent at position 7. It is an amino cyclitol and a cyclitol phosphate. It derives from a validamine. It is a conjugate acid of a validamine 7-phosphate(1-).,154.0,-6.2,"InChI=1S/C7H16NO7P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3-7,9-11H,1-2,8H2,(H2,12,13,14)/t3-,4+,5-,6+,7+/m1/s1","[(1R,2R,3S,4S,5S)-5-amino-2,3,4-trihydroxycyclohexyl]methyl dihydrogen phosphate",[C][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][N][O][O][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
785072,C1=CC=C(C(=C1)/C=C/C(=O)O)C#N,The molecule is a cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring. It is a conjugate acid of a 2-cyanocinnamate.,61.1,1.6,"InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+",(E)-3-(2-cyanophenyl)prop-2-enoic acid,[C][=C][C][=C][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][#N]
86289624,C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-tetradecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate base of a (9Z,12Z)-tetradecadienoyl-CoA(4-).",389.0,-0.9,"InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h4-5,7-8,22-24,28-30,34,45-46H,6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b5-4-,8-7-/t24-,28-,29-,30+,34-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (9Z,12Z)-tetradeca-9,12-dienethioate",
45480652,C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O,The molecule is a nucleotide-sugar oxoanion arising from deprotonation of all four phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5'-AMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5'-AMP.,302.0,-7.0,"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1","[(2R,3S,4R,5R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate",[C][=N][C][=C][Branch2][Ring1][=C][N][Ring1][Branch1][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][N][=C][N][Branch1][=Branch1][C][Ring2][Ring1][Ring2][=N][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O]
118796879,CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O,"The molecule is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-HDoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a 14-HDoHE.",60.4,5.7,"InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+","(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate",
442621,COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O,"The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.",115.0,2.8,"InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3","5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one",[C][O][C][=C][Branch2][Ring2][=Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C][O][O][O][C][O]
10236,C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O,"The molecule is a member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2. It has a role as a colour indicator and a human metabolite. It is a member of indanones, a beta-diketone, an aromatic ketone and a ketone hydrate.",74.6,0.1,"InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H","2,2-dihydroxyindene-1,3-dione",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Branch1][C][Ring1][#Branch1][=O][Branch1][C][O][O]
16062700,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O,"The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GalNAc-(1->3)-D-Gal and a beta-D-Galp-(1->3)-beta-D-GalpNAc.",278.0,-5.8,"InChI=1S/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12+,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1","N-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][O][C][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C][O][O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
91972223,CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-],The molecule is a C76 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid.,60.4,37.2,"InChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-25-27-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-26-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/p-1/t70?,71?,72?,73?,74-,75-/m1/s1",(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]tetracosanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][Branch1][=N][C@@H1][Branch2][Branch1][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][O-1]
152657,C1=C(NC=N1)C[C@@H](C=O)N,The molecule is an amino aldehyde obtained by partial reduction of the carboxy group of L-histidine It is an amino aldehyde and a member of imidazoles. It is a conjugate base of a L-histidinal(1+).,71.8,-1.0,"InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1",(2S)-2-amino-3-(1H-imidazol-5-yl)propanal,[C][=C][Branch1][=Branch1][N][C][=N][Ring1][Branch1][C][C@@H1][Branch1][Ring1][C][=O][N]
3033895,CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCC[N+](C)(C)[O-])/C3=CC=CC=C3,The molecule is a tertiary amine oxide resulting from the formal oxidation of the amino group of tamoxifen. It has a role as a metabolite and an anti-estrogen. It is an aromatic ether and a tertiary amine oxide. It derives from a tamoxifen. It derives from a hydride of a stilbene.,27.3,6.6,"InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25-","2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide",
56597213,COC1=CC(=C(C=C1CCCC2=CC(=C(C=C2)O)OC)OC)O,"The molecule is a dimethoxybenzene that is 2,5-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a plant metabolite and an antineoplastic agent. It is a polyphenol and a dimethoxybenzene.",68.2,3.9,"InChI=1S/C18H22O5/c1-21-16-11-15(20)18(23-3)10-13(16)6-4-5-12-7-8-14(19)17(9-12)22-2/h7-11,19-20H,4-6H2,1-3H3","4-[3-(4-hydroxy-3-methoxyphenyl)propyl]-2,5-dimethoxyphenol",[C][O][C][=C][C][=Branch2][Ring1][=N][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][C][O]
102571770,CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])OO,The molecule is a HPETE anion that is the conjugate base of 5-HPETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 5-HPETE.,69.6,5.9,"InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+","(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate",
7084,CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2,"The molecule is an organic cation that is phenothiazin-5-ium substituted by methyl, amino and dimethylamino groups at positions 2, 3 and 7 respectively. The chloride salt is used as a histological dye.",66.7,1.8,"InChI=1S/C15H15N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8,16H,1-3H3/p+1",(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium,[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][S][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][C][Ring1][=Branch2][=N][Ring1][S]
122724,CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O,"The molecule is a pentacyclic triterpenoid that is 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid bearing an oxo substituent at position 2, a hydroxy substituent at position 3 and two methyl groups at positions 9 and 13. An antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFkappaB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 muM). It has a role as an antioxidant, an anti-inflammatory drug, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent, a Hsp90 inhibitor and a metabolite. It is a pentacyclic triterpenoid and a monocarboxylic acid.",74.6,5.9,"InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1","(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid",[C][C][=C][Branch2][Branch1][N][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C][=C][C@][Ring1][=Branch1][Branch2][Ring2][=Branch2][C][C][C@@][Branch2][Ring2][C][C@@][Ring1][=Branch1][Branch2][Ring1][O][C][C][C@@][Branch2][Ring1][Ring2][C@H1][Ring1][=Branch1][C][C@][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][O]
1136,CC1=C(SC=N1)CCO,"The molecule is a 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alcohol and a member of 1,3-thiazoles. It derives from a 5-(2-hydroxyethyl)-1,3-thiazole. It derives from a hydride of a thiazole.",61.4,0.8,"InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3","2-(4-methyl-1,3-thiazol-5-yl)ethanol",[C][C][=C][Branch1][=Branch1][S][C][=N][Ring1][Branch1][C][C][O]
53356709,C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O,The molecule is a branched mannopentaose consisting of alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannosewhere the mannosyl residue at the non-reducing end has two further alpha-D-mannosyl residues attached at positions 3 and 6 respectively.,427.0,-9.5,"InChI=1S/C30H52O26/c31-1-6-13(37)18(42)24(26(47)49-6)55-30-25(19(43)14(38)9(4-34)52-30)56-29-22(46)23(54-28-21(45)17(41)12(36)8(3-33)51-28)15(39)10(53-29)5-48-27-20(44)16(40)11(35)7(2-32)50-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28-,29-,30-/m1/s1","(3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol",[C][Branch2][Branch2][=C][C@@H1][C@H1][Branch2][Branch2][Branch2][C@@H1][Branch2][Branch2][Ring1][C@@H1][Branch2][#Branch1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][=Branch1][S][C@@H1][Branch2][Branch1][=Branch1][C@@H1][Branch2][Ring2][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch2][O][C@@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][=Branch1][O][C][O][O][O][C][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O]
129626681,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=N4)C(=O)[O-],"The molecule is a steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is a conjugate base of a pyridinestrone-3-carboxylic acid.",70.1,3.2,"InChI=1S/C18H21NO3/c1-18-9-8-10-11(13(18)4-7-16(18)20)2-5-14-12(10)3-6-15(19-14)17(21)22/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,21,22)/p-1/t10-,11+,13-,18-/m0/s1","(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2H-indeno[5,4-f]quinoline-7-carboxylate",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][Ring1][O][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
424,C(C(C(=O)O)N)C(=O)O,"The molecule is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent It has a role as a fundamental metabolite. It is an alpha-amino acid, a C4-dicarboxylic acid and a polar amino acid. It contains a carboxymethyl group. It is a conjugate acid of an aspartate(1-) and an aspartate.",101.0,-2.8,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)",2-aminobutanedioic acid,[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O]
70698213,CC(=C[C@H]1C[C@H](CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C,"The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of oxolanes and a tirucallane triterpenoid.",26.3,7.4,"InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21+,22+,23+,25+,28-,29+,30-/m1/s1","(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)oxolan-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one",[C][C][=Branch2][Branch1][=Branch1][=C][C@H1][C][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C@@H1][C][C][C@][Branch2][Ring2][Ring2][C@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C@H1][C][Ring1][=Branch1][=C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C][C]
91972198,CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,"The molecule is a lipid A that is lipid A-core in which the anomeric phosphate is replaced by a diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A-core 1-diphosphate(11-).",1490.0,1.4,"InChI=1S/C162H293N2O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)231-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)239-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)230-107(183)67-61-55-49-43-36-30-24-18-12-6)149(226-84-102-117(191)141(238-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(234-102)255-261(223,224)256-260(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)237-104(140(142)252-257(211,212)213)86-229-161(159(207)208)74-98(249-162(160(209)210)73-91(174)113(187)135(250-162)94(177)77-167)139(138(251-161)96(179)79-169)244-156-131(205)144(147(253-258(214,215)216)136(242-156)95(178)78-168)247-157-132(206)145(148(254-259(217,218)219)137(243-157)97(180)82-225-152-127(201)121(195)124(198)133(240-152)92(175)75-165)246-155-130(204)143(118(192)103(236-155)85-227-151-126(200)119(193)114(188)99(80-170)232-151)245-158-146(123(197)115(189)100(81-171)233-158)248-154-129(203)120(194)116(190)101(235-154)83-228-153-128(202)122(196)125(199)134(241-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H,223,224)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3S,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch3][Ring1][=Branch2][=N][C@@H1][Branch3][Ring1][Ring2][#Branch1][O][C@@H1][Branch1][=N][C@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@@][Branch3][Ring1][C][O][C][C@H1][Branch2][S][#Branch1][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][C@@H1][C@H1][Branch2][=C][P][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@@H1][C@H1][Branch2][N][=C][C@H1][Branch2][Branch1][Branch1][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch2][Ring1][=N][C][O][C@@H1][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@@H1][C@@H1][Branch2][Branch2][#C][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@@H1][C@@H1][Branch2][Ring2][=N][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@H1][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][P][C@@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch1][Ring1][C][O][O][O][O][O][O][O][O][O][O][O][O][C@@][Branch2][Ring1][=Branch1][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O][C][C@@H1][C@H1][Branch2][=Branch1][#Branch2][C@@H1][Branch2][Ring2][P][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
39800,CN1C(=O)C=CS1,"The molecule is a 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has a role as an antifouling biocide, an antimicrobial agent and an antifungal agent.",45.6,0.0,"InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3","2-methyl-1,2-thiazol-3-one",[C][N][C][=Branch1][C][=O][C][=C][S][Ring1][=Branch1]
5487785,COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O)OC,The molecule is a methoxyisoflavone that is tectorigenin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a tectorigenin.,85.2,3.0,"InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3","5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one",[C][O][C][=C][Branch2][Ring1][P][C][=Branch2][Ring1][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C]
448825,C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O,"The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have S-configuration. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.",83.6,-2.8,"InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1","(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid",[C][=C][C@@H1][Branch1][S][C@H1][Branch1][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][O]
7058168,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O,The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UTP.,270.0,-6.1,"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1","[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O]
90658768,CCCCCC[C@H](C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12R)-12-hydroxyoctadec-9-enoic (ricinoleic) acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a ricinoleic acid. It is a conjugate acid of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-).",409.0,0.3,"InChI=1S/C39H68N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11,14,25-28,32-34,38,47,50-51H,4-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b14-11-/t27-,28-,32-,33-,34+,38-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z,12R)-12-hydroxyoctadec-9-enethioate",
16722131,C1C(C1(Cl)Cl)(C2=CC=CC=C2)C(=O)OC(C#N)C3=CC(=CC=C3)OC4=CC=CC=C4,"The molecule is a carboxylic ester having 2,2-dichloro-1-phenylcyclopropanecarboxylic acid as the acid component and hydroxy(3-phenoxyphenyl)acetonitrile as the alcohol component. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 2,2-dichloro-1-phenylcyclopropanecarboxylic acid.",59.3,5.9,"InChI=1S/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2","[cyano-(3-phenoxyphenyl)methyl] 2,2-dichloro-1-phenylcyclopropane-1-carboxylate",[C][C][Branch1][Branch2][C][Ring1][Ring1][Branch1][C][Cl][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
70698140,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)O)O)O)O)O,"The molecule is a glycosyloxyflavone that is kaempferol attached to a beta-D-apiofuranosyl group at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via a glycosidic linkage. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase II. It has a role as a metabolite, a plant metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dihydroxyflavone, a glycosyloxyflavone and an alpha-L-rhamnoside. It derives from a kaempferol.",225.0,-0.2,"InChI=1S/C26H28O14/c1-10-17(30)19(32)20(33)24(37-10)38-13-6-14(29)16-15(7-13)39-21(11-2-4-12(28)5-3-11)22(18(16)31)40-25-23(34)26(35,8-27)9-36-25/h2-7,10,17,19-20,23-25,27-30,32-35H,8-9H2,1H3/t10-,17-,19+,20+,23-,24-,25-,26+/m0/s1","3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",[C][C@H1][C@@H1][Branch2][=Branch1][=Branch2][C@H1][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring2][P][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch2][Ring1][#Branch2][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C@H1][C@@H1][Branch1][=N][C@][Branch1][Branch1][C][O][Ring1][Branch1][Branch1][Ring1][C][O][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O]
181976,C(C(CC(=O)O)O)C(=O)O,"The molecule is a 3 hydroxy carboxylic acid that is glutaric acid which is substituted by a hydroxy group at position 3. It is a diagnostic marker for glutaric aciduria type I. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a 3-hydroxy carboxylic acid and an alpha,omega-dicarboxylic acid. It derives from a glutaric acid.",94.8,-1.4,"InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)",3-hydroxypentanedioic acid,[C][Branch1][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][O]
5460269,C1=CC=C(C=C1)[C@H](C(=O)[O-])O,The molecule is a mandelate that is the conjugate base of (R)-mandelic acid. It is a conjugate base of a (R)-mandelic acid.,60.4,1.3,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1",(2R)-2-hydroxy-2-phenylacetate,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
56927955,CC(=C)C1CCC(OC(=O)C1)(C)O,"The molecule is a terpene lactone that is oxepan-2-one bearing an isopropenyl substituent at position 4 as well as hydroxy and methyl substituents at position 7. It is an epsilon-lactone, a monoterpenoid and a terpene lactone.",46.5,1.7,"InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3",7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one,[C][C][=Branch1][C][=C][C][C][C][C][Branch1][=Branch2][O][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][O]
439943,CC(C(=O)O)NC(C)C(=O)O,"The molecule is an amino dicarboxylic acid that is 2,2'-iminodiacetic acid substituted by methyl groups at positions 2 and 2'. It is an amino dicarboxylic acid and an amino acid opine. It derives from a propionic acid. It is a conjugate acid of a 2,2'-iminodipropanoate and a 2,2'-iminodipropanoate(1-).",86.6,-2.5,"InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)",2-(1-carboxyethylamino)propanoic acid,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Branch1][C][C][C][=Branch1][C][=O][O]
91861950,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O)O,The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-alpha-D-galactosamine.,198.0,-4.7,"InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)8(18)5(2-16)26-14(7)24-3-6-9(19)11(21)12(22)13(23)25-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9+,10-,11+,12-,13?,14+/m1/s1","N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][P][C@H1][Branch2][Ring1][O][O][C@@H1][Ring1][=Branch1][O][C][C@@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][C][O][O][O]
9543333,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)O)O,"The molecule is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid. It derives from an adipic acid and a hexanoyl-CoA. It is a conjugate acid of an adipoyl-CoA(5-).",426.0,-5.5,"InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1","6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxohexanoic acid",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][O]
25002956,COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"The molecule is a tetrahydroxyflavone that is isoorientin in which the phenolic hydrogens at positions 3' and 7 have been replaced by methyl groups. It has a role as a plant metabolite. It is a flavone C-glycoside, a polyphenol, a dihydroxyflavone and a dimethoxyflavone. It derives from an isoorientin.",175.0,0.5,"InChI=1S/C23H24O11/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-15(33-12)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3/t16-,19-,21+,22-,23+/m1/s1","5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one",[C][O][C][=C][Branch2][Branch1][=Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Branch1][C][=Branch1][=N][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O]
125,C1=CC(=CC=C1CO)O,The molecule is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has a role as a plant metabolite. It is a member of phenols and a member of benzyl alcohols.,40.5,0.2,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",4-(hydroxymethyl)phenol,[C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][O][O]
6440615,C/C=C/C=C/C=C\\CC/C=C/C=C/C(=O)NCC(C)C,"The molecule is an enamide obtained by the formal condensation of 2-methylpropanamine with tetradeca-2,4,8,10,12-pentaenoic acid (the 2E,4E,8Z,10E,12E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.",29.1,4.9,"InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+","(2E,4E,8Z,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide",
21676217,C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O,"The molecule is a flavone C-glycoside that is 7,4'-dihydroxyflavone substituted by a 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a dihydroxyflavone and a flavone C-glycoside.",216.0,-1.8,"InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1","8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one",[C][C@@][Branch2][=Branch1][Ring2][C@H1][Branch2][Branch1][#C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][O][C][C@@H1][C@H1][Branch2][Ring2][P][C@@H1][Branch2][Ring2][N][C@H1][Branch2][Ring2][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=C][Branch2][Ring1][O][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][O][Branch1][Ring1][C][O][O]
49852321,C[C@H]([C@@H](CC(=O)C(=O)[O-])O)O,"The molecule is a carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-fuconic acid.",97.7,-0.6,"InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1","(4R,5R)-4,5-dihydroxy-2-oxohexanoate",[C][C@H1][Branch1][#C][C@@H1][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][O][O]
14452912,CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO,The molecule is an ultra-long-chain primary fatty alcohol that is nonacosan-1-ol substituted by a methyl group at position 28. It derives from a hydride of a nonacosane.,20.2,14.6,"InChI=1S/C30H62O/c1-30(2)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31/h30-31H,3-29H2,1-2H3",28-methylnonacosan-1-ol,[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
91851695,C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O,The molecule is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from a beta-D-Manp-(1->2)-beta-D-Manp and an alpha-D-Manp-(1->3)-beta-D-Manp.,269.0,-5.8,"InChI=1S/C18H32O16/c19-1-4-8(23)11(26)15(16(29)30-4)34-18-13(28)14(9(24)6(3-21)32-18)33-17-12(27)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+/m1/s1","(2R,3S,4S,5S,6R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol",[C][Branch2][=Branch1][C][C@@H1][C@H1][Branch2][Branch1][N][C@@H1][Branch2][Branch1][#Branch1][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][C@H1][C@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O]
754,C(C(COP(=O)(O)O)O)O,The molecule is a glycerol monophosphate having the phosphate group located at position 1. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of a glycerol 1-phosphate(2-).,107.0,-2.9,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)","2,3-dihydroxypropyl dihydrogen phosphate",[C][Branch1][#C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
446156,CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O,"The molecule is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is a member of pyridines, a dihydroxy monocarboxylic acid and a statin (synthetic). It is a conjugate acid of a cerivastatin(1-).",99.9,3.6,"InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1","(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid",[C][C][Branch1][C][C][C][=C][Branch2][Ring1][P][C][=Branch2][Ring1][C][=C][Branch1][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][C][C][C][C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][/C][=C][/C@H1][Branch1][N][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O]
11542064,CCCCC[C@H]1C[C@@H]2CCC[C@H](O2)C[C@H](C[C@@H]3C[C@H](C[C@@H](O3)CC(=O)O1)OC(=O)/C=C\\CCC4=COC(=N4)/C=C\\CNC(=O)OC)OC,"The molecule is a synthetic macrolide that is an analogue of the marine metabolite leucascandrolide A that exhibits comparable antiproliferative properties. It has a role as an antifungal agent. It is a member of 1,3-oxazoles, a carbamate ester, an enoate ester, a macrolide, an organic heterotricyclic compound, a polycyclic ether and a semisynthetic derivative.",145.0,5.8,"InChI=1S/C36H54N2O10/c1-4-5-6-12-28-18-26-13-9-14-27(45-26)19-29(42-2)20-30-21-31(22-32(46-30)23-35(40)47-28)48-34(39)16-8-7-11-25-24-44-33(38-25)15-10-17-37-36(41)43-3/h8,10,15-16,24,26-32H,4-7,9,11-14,17-23H2,1-3H3,(H,37,41)/b15-10-,16-8-/t26-,27-,28-,29+,30+,31+,32+/m0/s1","[(1S,3R,5R,7R,9R,13S,15S)-3-methoxy-11-oxo-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-7-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate",
1254,CC1CCC(C(C1)O)C(C)C,The molecule is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has a role as a volatile oil component. It is a p-menthane monoterpenoid and a secondary alcohol.,20.2,3.0,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3",5-methyl-2-propan-2-ylcyclohexan-1-ol,[C][C][C][C][C][Branch1][Branch2][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][Branch1][C][C][C]
52922418,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z)-eicosenoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 36:1. It derives from a hexadecanoic acid and an (11Z)-icos-11-enoic acid.",111.0,14.7,"InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,42H,6-19,22-41H2,1-5H3/b21-20-/t42-/m1/s1",[(2R)-3-hexadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,
52928634,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,"The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).",119.0,12.2,"InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1","[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate",
7098621,C([C@@H](C(=O)NCC(=O)[O-])[NH3+])S,"The molecule is the zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a tautomer of a L-cysteinylglycine.",97.9,-3.1,"InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1",2-[[(2R)-2-azaniumyl-3-sulfanylpropanoyl]amino]acetate,[C][Branch1][S][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][NH3+1][S]
114629,CSCC[C@@H]1C(=O)NC(=O)N1,The molecule is a D-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a D-methionine. It is an enantiomer of a (S)-5-[2-(methylthio)ethyl]hydantoin.,83.5,0.0,"InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)/t4-/m1/s1","(5R)-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione",[C][S][C][C][C@@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][#Branch1]
71581128,CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)O)N,The molecule is a ribonucleoside 5'-monophosphate that is wyosine 5'-monophosphate substituted at position 7 by a 3-amino-3-carboxypropyl group. It derives from a guanosine. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.,236.0,-5.4,"InChI=1S/C18H25N6O10P/c1-7-9(4-3-8(19)17(28)29)24-15(27)11-14(22(2)18(24)21-7)23(6-20-11)16-13(26)12(25)10(34-16)5-33-35(30,31)32/h6,8,10,12-13,16,25-26H,3-5,19H2,1-2H3,(H,28,29)(H2,30,31,32)/t8-,10+,12+,13+,16+/m0/s1","(2S)-2-amino-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]butanoic acid",[C][C][=C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][O][N][Branch1][#Branch1][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][N][Branch1][Branch1][C][=N][Ring1][=Branch2][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
118987353,CC(C=C)(C=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+],The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(2-formyl-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione.,209.0,-2.3,"InChI=1S/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/t9-,10-,15?/m0/s1",(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-1-oxobut-3-en-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate,[C][C][Branch1][Ring1][C][=C][Branch1][Ring1][C][=O][S][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
25200461,CC(=CCC1=C(C=C(C2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)[O-])C,The molecule is the oxoanion obtained by selective deprotonation of the 7-hydroxy group of kievitone; major species at pH 7.3. It is a conjugate base of a kievitone.,110.0,4.8,"InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3/p-1","3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate",[C][C][=Branch2][Ring2][#Branch2][=C][C][C][=C][Branch2][Ring2][C][C][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][O][C][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O-1][C]
71728374,CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,The molecule is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate.,125.0,12.1,"InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1","[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate",
85519,CC(=O)OCCCSC,The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has a role as a metabolite. It is an acetate ester and a methyl sulfide. It derives from a 3-methylthiopropanol.,51.6,1.1,"InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3",3-methylsulfanylpropyl acetate,[C][C][=Branch1][C][=O][O][C][C][C][S][C]
51520636,C1[C@@H]([NH+]=C(S1)N)C(=O)[O-],The molecule is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has S-configuration. The major species at pH 7.3. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid.,105.0,0.2,"InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m1/s1","(4S)-2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate",[C][C@@H1][Branch1][=Branch2][NH1+1][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=Branch1][C][=O][O-1]
86289575,CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])[O-])O,The molecule is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleyl-sn-glycero-3-phosphate.,102.0,5.4,"InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h9-10,21-22H,2-8,11-20H2,1H3,(H2,23,24,25)/p-2/b10-9-/t21-/m1/s1",[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] phosphate,
86583463,CCCCCCCC/C=C\\CCCCCCCCCCCCC(C(=O)[O-])O,"The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxynervonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (15Z)-tetracosenoate.",60.4,10.4,"InChI=1S/C24H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h9-10,23,25H,2-8,11-22H2,1H3,(H,26,27)/p-1/b10-9-",(Z)-2-hydroxytetracos-15-enoate,
14355116,C/C=C/CCCCC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O,"The molecule is a member of the class of benzaldehydes that is benzaldehyde substituted by hydroxy groups at positions 3 and 6, a prenyl group at position 5 and a a hept-5-en-1-yl at position 2. Isolated from Chaetomium globosum and other fungal species, it exhibits radical scavenging activities. It has a role as a radical scavenger, a fungal metabolite and a Chaetomium metabolite. It is a member of benzaldehydes and a member of hydroquinones.",57.5,5.8,"InChI=1S/C19H26O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-5,10,12-13,21-22H,6-9,11H2,1-3H3/b5-4+","2-[(E)-hept-5-enyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde",[C][/C][=C][/C][C][C][C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][Ring1][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][C][O]
10053416,C[C@H]1C[C@H](CC(=O)O[C@H](C/C(=C/C=C\\C(=O)O[C@@H](CC2=NC1=CS2)/C=C(\\C)/C=C/C(=C/CN(C)C)/C)/C)C)N,"The molecule is a marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties It has a role as a marine metabolite, an antiviral agent, an antineoplastic agent and a eukaryotic initiation factor 4F inhibitor. It is a member of 1,3-thiazoles, a tertiary amino compound, a primary amino compound, an olefinic compound and a macrodiolide.",123.0,5.7,"InChI=1S/C31H45N3O4S/c1-21(13-14-34(6)7)11-12-23(3)16-27-19-29-33-28(20-39-29)24(4)17-26(32)18-31(36)37-25(5)15-22(2)9-8-10-30(35)38-27/h8-13,16,20,24-27H,14-15,17-19,32H2,1-7H3/b10-8-,12-11+,21-13+,22-9+,23-16+/t24-,25-,26+,27+/m0/s1","(3S,6Z,8E,11S,15R,17S)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trienyl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione",
132282459,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)[O-])O)O,"The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#25.",99.0,5.4,"InChI=1S/C21H38O6/c1-17-18(22)16-19(23)21(27-17)26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20(24)25/h12,14,17-19,21-23H,2-11,13,15-16H2,1H3,(H,24,25)/p-1/b14-12+/t17-,18+,19+,21+/m0/s1","(E)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadec-2-enoate",[C][C@H1][C@@H1][Branch2][Ring1][P][C][C@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1][O][O]
56844015,B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl,"The molecule is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of 2,2'-{2-[(1R)-1-amino-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid. A prodrug for ixazomib that is used in combination therapy for treatment of multiple myeloma. It has a role as a prodrug, a proteasome inhibitor, an orphan drug, an antineoplastic agent and an apoptosis inducer. It is a glycine derivative, a member of benzamides, a dichlorobenzene, an oxo dicarboxylic acid and a 1,3,2-dioxaborolane. It derives from an ixazomib.",168.0,,"InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1","2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid",[B][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][Ring2][O][Ring1][=Branch1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl]
1752,CCCCCCCCCC1=CC=C(C=C1)O,The molecule is a member of the class of phenols that is phenol which is para-substituted with a nonyl group. It has a role as an environmental contaminant.,20.2,5.9,"InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3",4-nonylphenol,[C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]
62887,C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C,"The molecule is a diester that is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium, a quaternary ammonium ion consisting of pentane-1,5-diol with both hydroxy functions bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. The active species in the skeletal muscle relaxant cisatracurium besylate. It has a role as a muscle relaxant and a nicotinic antagonist. It is a diester and a quaternary ammonium ion.",126.0,7.9,"InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1","5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate",[C][N@@+1][Branch2][Ring2][=Branch2][C][C][C][=C][C][=Branch2][Ring1][#C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][N@+1][Branch2][Ring2][=Branch2][C][C][C][=C][C][=Branch2][Ring1][#C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][C][O][C][C]
14079,CC(=O)C1=CC=CN1,"The molecule is a pyrrole carrying an acetyl substituent at the 2-position. It is a member of pyrroles, a methyl ketone and an aromatic ketone.",32.9,0.9,"InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3",1-(1H-pyrrol-2-yl)ethanone,[C][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1]
9548624,CC(C)(C/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O,The molecule is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It derives from an isobutylglucosinolic acid. It is a conjugate acid of a glucoconringiin(1-).,220.0,-1.9,"InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+/t5-,7-,8+,9-,10+/m1/s1","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-methyl-N-sulfooxybutanimidothioate",
24793927,COC1=CC(=CC=C1)OCC2=CC(=NO2)C(=O)N3CCC(CC3)C4=CC=NC=C4,"The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a ring assembly.",77.7,2.8,"InChI=1S/C22H23N3O4/c1-27-18-3-2-4-19(13-18)28-15-20-14-21(24-29-20)22(26)25-11-7-17(8-12-25)16-5-9-23-10-6-16/h2-6,9-10,13-14,17H,7-8,11-12,15H2,1H3","[5-[(3-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone",[C][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][Branch1][=N][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1]
9409,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+],"The molecule is an organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a histological dye, a fluorochrome, a teratogenic agent and a sodium channel blocker. It contains an Evans blue(4-).",404.0,,"InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4","tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate",[C][C][=C][Branch2][=Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch2][Branch1][Ring1][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][P][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][N][=N][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][P][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O].[Na+1].[Na+1].[Na+1].[Na+1]
7518,C1=CC=C(C=C1)NO,The molecule is an N-substituted amine that is a derivative of aniline in which one of the amino hydrogen atoms is replaced with a hydroxy substituent.,32.299,0.8,"InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H",N-phenylhydroxylamine,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][O]
86289672,C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC(=O)O)O)O,The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (7R)-7-hydroxyoctanoic acid. It is a conjugate acid of an ascr#14(1-).,96.2,1.0,"InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)/t9-,10+,11-,12-,14-/m1/s1","(7R)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid",[C][C@H1][C@@H1][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
53297389,C[C@@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O,"The molecule is a methyl ester derived from (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a member of tetracenes, a methyl ester, a tertiary alcohol, a polyketide, a member of tetracenequinones and a member of p-quinones. It is a conjugate acid of a nogalaviketone(1-).",138.0,2.7,"InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1","methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate",[C][C@@][Branch2][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=C][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O][O][O]
91850119,C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O,The molecule is a glycosylglucose consisting of a beta-L-fucosyl residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.,169.0,-4.2,"InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9+,10-,11-,12-/m0/s1","(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol",[C][C@H1][C@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch2][Ring1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O][O][O]
129011071,CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)O)O,"The molecule is a 3-oxo-Delta(4) steroid that is progesterone substituted by hydroxy groups at positions 6, 16 and 17 (6beta,16alpha,17alpha-stereoisomer). It is a 16alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a pregnane.",94.8,1.1,"InChI=1S/C21H30O5/c1-11(22)21(26)18(25)10-15-13-9-17(24)16-8-12(23)4-6-19(16,2)14(13)5-7-20(15,21)3/h8,13-15,17-18,24-26H,4-7,9-10H2,1-3H3/t13-,14+,15+,17-,18-,19-,20+,21-/m1/s1","(6R,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,16,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one",[C][C][=Branch1][C][=O][C@][Branch2][Ring2][Branch2][C@@H1][Branch2][Ring2][Ring1][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C@H1][Branch1][#C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][O][C][O][O]
86290118,CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C,"The molecule is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (S)-enantiomer of paliperidone palmitate. It is an enantiomer of a (R)-paliperidone palmitate.",88.2,10.1,"InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3/t34-/m0/s1","[(9S)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C][N][C][Ring1][=Branch1][=N][C][=Branch2][Ring2][Ring2][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][O][C][=C][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][C]
166589,CCCN[C@H]1CCC2=C(C1)SC(=N2)N.O.Cl.Cl,The molecule is a hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a member of pramipexole hydrochloride anhydrous and a pramipexole(2+).,80.2,,"InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1","(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrate;dihydrochloride",[C][C][C][N][C@H1][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][S][C][=Branch1][Ring2][=N][Ring1][=Branch1][N].[O].[Cl].[Cl]
44575331,C[C@H](CCCC(C)C)COS(=O)(=O)[O-],"The molecule is the (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2R)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl sulfate.",74.8,2.6,"InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/p-1/t9-/m1/s1","[(2R)-2,6-dimethylheptyl] sulfate",[C][C@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
10477690,CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)C,"The molecule is a 3-oxo steroid that is andrastin C in which the acetoxy group at the 3beta position has undergone formal oxidative cleavage to afford the corresponding 3-oxo derivative. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as a Penicillium metabolite and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a 3-oxo steroid, a 15-hydroxy steroid, a 5beta steroid, a 17-oxo steroid, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin D(1-).",80.7,4.3,"InChI=1S/C26H36O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-17,28H,9-12H2,1-8H3/t16-,17+,23-,24+,25+,26-/m1/s1","methyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylate",[C][C][=C][C@H1][C@@][Branch2][Branch1][#Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][C@H1][Ring1][#Branch1][C][C][C@@][Ring1][O][Branch2][Ring1][=N][C@][Branch2][Ring1][Ring1][C@@][Ring1][#C][Branch1][=N][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][Ring1][Branch1][=O][C][O][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C]
49866400,C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O,"The molecule is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-methylthioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, an aryl sulfide and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.",284.0,-3.6,"InChI=1S/C16H23N6O11PS/c1-5(23)7(14(26)27)18-15(28)19-11-8-12(21-16(20-11)35-2)22(4-17-8)13-10(25)9(24)6(33-13)3-32-34(29,30)31/h4-7,9-10,13,23-25H,3H2,1-2H3,(H,26,27)(H2,29,30,31)(H2,18,19,20,21,28)/t5-,6-,7+,9-,10-,13-/m1/s1","(2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-hydroxybutanoic acid",[C][C@H1][Branch2][Branch1][=C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][N][C][=C][C][=Branch1][#Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][S][C][N][Branch1][Branch1][C][=N][Ring1][#Branch2][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][O]
53355455,CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C)C)C,"The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a butyrate ester.",108.0,4.9,"InChI=1S/C29H36O10/c1-9-10-21(31)39-25-15(3)14(2)24(38-16(4)30)17-11-19(32-5)26(33-6)28(34-7)22(17)23-18(25)12-20-27(29(23)35-8)37-13-36-20/h11-12,14-15,24-25H,9-10,13H2,1-8H3/t14-,15+,24+,25+/m0/s1","[(8R,9S,10R,11R)-8-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] butanoate",[C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Branch1][N][C@@H1][Branch2][Branch1][#Branch1][C@H1][Branch2][Ring2][=N][C][=C][C][=Branch2][Ring2][Branch1][=C][Branch2][Ring1][#C][C][=Branch2][Ring1][=Branch2][=C][Ring1][=Branch1][C][=C][Branch1][S][C][=C][Branch1][#Branch1][C][=C][Ring1][S][Ring1][=Branch1][O][C][O][Ring1][#Branch1][O][C][O][C][O][C][O][C][O][C][=Branch1][C][=O][C][C][C]
9802841,COC1=C2C(=C(C=C1)C(=O)N=C3C(=CN(C=C3Cl)O)Cl)C=CC(=N2)C(F)(F)F,"The molecule is an aromatic amide resulting from the formal condensation of the carboxy group of 8-methoxy-2-(trifluoromethyl)quinoline-5-carboxylic acid with the primary amino group of 3,5-dichloropyridin-4-amine 1-oxide. It is a potent inhibitor of phosphodiesterase IV (PDE4). It has a role as a phosphodiesterase IV inhibitor. It is a member of pyridine N-oxides, a chloropyridine, a monocarboxylic acid amide, a member of quinolines, an aromatic ether, an aromatic amide and an organofluorine compound.",75.0,4.3,"InChI=1S/C17H10Cl2F3N3O3/c1-28-12-4-2-9(8-3-5-13(17(20,21)22)23-14(8)12)16(26)24-15-10(18)6-25(27)7-11(15)19/h2-7,27H,1H3","N-(3,5-dichloro-1-hydroxypyridin-4-ylidene)-8-methoxy-2-(trifluoromethyl)quinoline-5-carboxamide",[C][O][C][=C][C][=Branch2][Ring1][N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][C][=Branch1][O][=C][N][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][Cl][C][=C][C][=Branch1][Branch1][=N][Ring2][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F]
5291,CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,"The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an apoptosis inducer, a tyrosine kinase inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of pyridines, a member of benzamides, an aromatic amine and a member of pyrimidines. It derives from a benzamide.",86.3,3.5,"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)",4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide,[C][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1]
11065764,CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C,"The molecule is a tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, a spiro-epoxide and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).",76.1,1.4,"InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1","(1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid",[C][C][Branch2][Ring2][Branch1][C][C@H1][C][=C][Branch2][Ring1][=Branch2][C@H1][C@][Ring1][Branch1][Branch1][Ring2][C][Ring1][Branch2][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][=Branch1][C][=O][O][C]
440405,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,The molecule is a beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.,198.0,-4.2,"InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+/m1/s1","N-[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch1][#C][C@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
122198227,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O,"The molecule is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.",1060.0,-23.9,"InChI=1S/C78H132O66/c79-1-14-27(88)40(101)45(106)67(125-14)120-10-23-29(90)42(103)46(107)68(133-23)121-11-24-30(91)43(104)47(108)69(134-24)122-12-25-31(92)44(105)48(109)70(135-25)123-13-26-39(100)65(144-77-55(116)63(37(98)21(8-86)132-77)142-75-53(114)61(35(96)19(6-84)130-75)140-73-51(112)59(33(94)17(4-82)128-73)138-71-49(110)41(102)28(89)15(2-80)126-71)57(118)78(136-26)143-64-38(99)22(9-87)131-76(56(64)117)141-62-36(97)20(7-85)129-74(54(62)115)139-60-34(95)18(5-83)127-72(52(60)113)137-58-32(93)16(3-81)124-66(119)50(58)111/h14-119H,1-13H2/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+/m1/s1","(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol",[C][Branch3][Ring1][Ring2][=Branch1][C@@H1][C@H1][Branch3][Ring1][Ring1][#C][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][C@H1][C@@H1][Branch3][Ring1][C][=Branch2][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][P][Ring1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][#C][=N][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][=C][#Branch1][C@H1][Branch2][Branch2][O][C@@H1][Branch2][Branch2][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch2][#Branch1][Branch2][C@H1][Branch2][#Branch1][Ring1][C@@H1][Branch2][=Branch1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch2][Branch1][S][C@H1][Branch2][Branch1][O][C@@H1][Branch2][Branch1][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O][O][O][O][O][O][O][C@H1][C@@H1][Branch2][#Branch1][C][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Branch1][N][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O][O][O][O][O]
9679,C1=NC(=C(N1)C(=O)N)N,The molecule is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has a role as a mouse metabolite. It is an aminoimidazole and a monocarboxylic acid amide.,97.8,-0.5,"InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)",4-amino-1H-imidazole-5-carboxamide,[C][=N][C][=Branch1][N][=C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][N][N]
169569,C(=O)([O-])P(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+],"The molecule is the hexahydrate form of trisodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is a hydrate and a one-carbon compound. It contains a trisodium phosphonoformate.",109.0,,"InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2/q;3*+1;;;;;;/p-3",trisodium;phosphonatoformate;hexahydrate,[C][=Branch1][C][=O][Branch1][C][O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[O].[O].[O].[O].[O].[O].[Na+1].[Na+1].[Na+1]
129011042,CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)OS(=O)(=O)O)O)O,The molecule is a beta-D-galactoside that is the methyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-).,247.0,-3.8,"InChI=1S/C13H22O15S/c1-24-12-6(17)8(4(15)3(2-14)25-12)26-13-7(18)9(28-29(21,22)23)5(16)10(27-13)11(19)20/h3-10,12-18H,2H2,1H3,(H,19,20)(H,21,22,23)/t3-,4+,5+,6-,7-,8+,9+,10+,12-,13-/m1/s1","(2S,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid",[C][O][C@H1][C@@H1][Branch2][Branch1][C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring1][N][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O]
14490,C(CCC(=O)O)CCO,"The molecule is an omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position. It has a role as a bacterial xenobiotic metabolite. It is a 6-hydroxy monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-hydroxyhexanoate.",57.5,-0.4,"InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)",6-hydroxyhexanoic acid,[C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][O]
24892749,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(COP(=O)(O)O)COP(=O)(O)OCC(CO)O)O)O)O)O,The molecule is a poly(glycerol phosphate) macromolecule having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units. It is a poly(glycerol phosphate) macromolecule and a glycopolymer macromolecule.,262.0,-6.3,"InChI=1S/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/t6?,7?,8-,9-,10+,11-,12+/m1/s1","2,3-dihydroxypropyl [3-phosphonooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate",[C][Branch2][Branch1][=Branch1][C@@H1][C@H1][Branch2][Ring2][S][C@@H1][Branch2][Ring2][O][C@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][Ring1][C][O][O][O][O][O][O]
44593590,CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C)O)O)C)O,"The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a tetrol and a secondary alpha-hydroxy ketone.",134.0,-1.4,"InChI=1S/C20H26O8/c1-7-4-9(21)15(24)18(2)8(7)5-10-20-6-27-19(3,16(25)11(22)13(18)20)14(20)12(23)17(26)28-10/h4,8,10-16,22-25H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15+,16-,18-,19-,20+/m0/s1","(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione",[C][C][=C][C][=Branch1][C][=O][C@H1][Branch2][Ring2][P][C@][Branch2][Ring2][N][C@H1][Ring1][#Branch1][C][C@@H1][C@][C@@H1][Ring1][=Branch1][C@H1][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][=Branch2][C@][Branch1][#C][C@@H1][Ring1][=Branch1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][O][O][Branch1][Branch1][O][C][Ring1][=N][C][O][O][C][O]
44237331,COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-])O,The molecule is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.,95.9,8.5,"InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+",16-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyhexadecanoate,[C][O][C][=C][Branch2][Ring2][Ring2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O]
86289735,C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)[O-])O)O,"The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin L acid.",80.6,3.5,"InChI=1S/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,15-,16-,17+,18+/m1/s1","(3R,5R)-7-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate",[C][C@@H1][C][C][C@@H1][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C@H1][Branch1][N][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][O]
3316,CCCCCCOC1=CC=CC=C1C(=O)N,The molecule is an arenecarboxamide that is salicylamide in which the phenolic hydroxy group has been converted into the corresponding hexyl ether. It has been used as a topical antifungal agent. It has a role as an antifungal agent. It is an arenecarboxamide and an aromatic ether. It derives from a salicylamide.,52.3,3.2,"InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)",2-hexoxybenzamide,[C][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N]
7009580,C[C@@H](C(=O)[O-])NC(=O)[C@H](CCSC)[NH3+],The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-Ala. It is a tautomer of a Met-Ala.,122.0,-2.8,"InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1",(2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate,[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][NH3+1]
92751,C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O,"The molecule is a nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has a role as a bacterial metabolite, a fungal metabolite and a plant metabolite. It is a pyrimidinemonocarboxylic acid, a member of uridines and a nucleoside.",157.0,-2.6,"InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1","3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid",[C][=C][Branch2][Ring1][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][O][C][=Branch1][C][=O][O]
28241,COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl,"The molecule is a member of the class of aminoacridines that is acridine which is substituted by a methoxy group at position 2, chlorine at position 6, and a {3-[(2-chloroethyl)amino]propyl}amino group at position 9. It has a role as a mutagen. It is a member of aminoacridines, a secondary amino compound, an organochlorine compound and an aromatic ether. It is a conjugate base of an acridine half-mustard(2+).",46.2,5.2,"InChI=1S/C19H21Cl2N3O/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24)","N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][O][C][=C][Ring1][#C][N][C][C][C][N][C][C][Cl]
3085232,CC1=CC2=C(C=C1CSC(=[N+](C)C)N(C)C)N=C(S2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C(=C6)CSC(=[N+](C)C)N(C)C)C,The molecule is an iminium ion that is the cationic component of alcian yellow. It has a role as a histological dye and a fluorochrome. It is an iminium ion and a member of benzothiazoles.,170.0,9.3,"InChI=1S/C40H46N8S4/c1-25-19-35-33(21-29(25)23-49-39(45(3)4)46(5)6)41-37(51-35)27-11-15-31(16-12-27)43-44-32-17-13-28(14-18-32)38-42-34-22-30(26(2)20-36(34)52-38)24-50-40(47(7)8)48(9)10/h11-22H,23-24H2,1-10H3/q+2","[dimethylamino-[[2-[4-[[4-[5-[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-6-methyl-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazol-5-yl]methylsulfanyl]methylidene]-dimethylazanium",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][C][S][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][N][Branch1][C][C][C][N][=C][Branch1][Ring2][S][Ring1][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][S][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][N][Branch1][C][C][C][C]
443588,CN1[C@@H](CSC1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O,"The molecule is a member of the class of thiazolidines that is (4R)-3-methyl-1,3-thiazolidine-4-carboxylic acid which is substituted at position 2 by a (4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A siderophore that is produced by Pseudomonas aeruginosa (via condensation of salicylic acid and two molecules of cysteine) as a mixture of two easily interconvertible diastereoisomers, pyochelin I (major) and pyochelin II (minor). The enantiomeric compounds, enant-pyochelin, are produced by Pseudomonas fluorescens. It has a role as a siderophore and a metabolite. It is a member of phenols, a monocarboxylic acid and a member of thiazolidines.",124.0,-0.3,"InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13?/m1/s1","(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid",[C][N][C@@H1][Branch2][Ring1][Branch2][C][S][C][Ring1][Branch1][C@H1][C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O]
5320844,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"The molecule is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 4'. It has a role as a plant metabolite, an antioxidant and an antineoplastic agent. It is a beta-D-glucoside, a monosaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.",207.0,0.4,"InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1","3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one",[C][=C][C][=Branch2][Ring2][Branch1][=C][Branch2][Ring1][S][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
439701,CC(=O)N1C=C(C2=CC=CC=C21)O,"The molecule is a hydroxyindole that is indoxyl in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylindole, a member of acetamides, a member of hydroxyindoles and a heteroaryl hydroxy compound.",42.2,1.5,"InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3",1-(3-hydroxyindol-1-yl)ethanone,[C][C][=Branch1][C][=O][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O]
10343070,CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C,"The molecule is a pentahydroxyflavone that is flavone substituted with hydroxy groups at positions 3, 5, 7, 3' and 4' and prenyl groups at positions 6 and 5'. Isolated from Broussonetia papyrifera, it exhibits inhibitory activity against phospholipase A2 and tyrosinase. It has a role as a metabolite, an EC 3.1.1.4 (phospholipase A2) inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of flavonols, a pentahydroxyflavone and a 3'-hydroxyflavonoid.",127.0,6.0,"InChI=1S/C25H26O7/c1-12(2)5-7-14-9-15(10-18(27)21(14)28)25-24(31)23(30)20-19(32-25)11-17(26)16(22(20)29)8-6-13(3)4/h5-6,9-11,26-29,31H,7-8H2,1-4H3","2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one",[C][C][=Branch2][Branch1][=Branch2][=C][C][C][=C][Branch2][Ring2][P][C][=Branch2][Ring2][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][Branch1][#C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][C][=C][Branch1][C][C][C][O][O][O][O][C]
3081355,CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C,"The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). It has a role as a CB2 receptor antagonist and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of pyrazoles, a secondary carboxamide, a member of monochlorobenzenes and a bridged compound.",46.9,7.4,"InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1","5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch2][Ring1][P][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C@][Branch1][S][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C]
25203730,CC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O,"The molecule is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as isobutyryl. It has a role as an agrochemical and an insecticide.",77.8,6.0,"InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3","2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propan-1-one",[C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][#C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][C][=C][Branch1][C][C][C][O][C][C][=C][Branch1][C][C][C][O]
256420,COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC,"The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.",90.9,3.0,"InChI=1S/C22H24O9/c1-24-13-10-16(26-3)15(25-2)8-11(13)14-9-12(23)17-18(27-4)20(28-5)22(30-7)21(29-6)19(17)31-14/h8-10H,1-7H3","5,6,7,8-tetramethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one",[C][O][C][=C][C][=Branch2][Ring2][N][=C][Branch2][Ring2][=Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=Branch1][S][=C][Branch1][O][C][=Branch1][=Branch1][=C][Ring1][#Branch1][O][C][O][C][O][C][O][C][O][C][O][C]
193962,CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N,"The molecule is an aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral agent. It is a dinitrile, an organobromine compound, an aminopyrimidine and an aromatic ether.",121.0,4.5,"InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)","4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile",[C][C][=C][C][=Branch2][Ring2][=Branch1][=C][C][=Branch2][Ring1][S][=C][Ring1][=Branch1][O][C][=N][C][=Branch1][#Branch2][=N][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][C][#N]
131801258,CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O,The molecule is an inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) in which the sphingoid base portion contains 18 carbons. It is a conjugate base of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol).,250.0,13.0,"InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/p-1/t40-,41+,42?,43-,44?,45-,46+,47+,48+,49?/m0/s1","[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][P][C@H1][Branch1][=N][C][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][O][O][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O][O]
86289131,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,"The molecule is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-).",303.0,9.3,"InChI=1S/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h18,20,37,40-45,48-50H,3-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1","[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate",
16724520,COC1=CC=CC2=C1C3=C(C=CC=C3OC)N=N2,"The molecule is an azaarene that is benzo[c]cinnoline with methoxy substituents at positions 1 and 10. It is isolated from Streptomyces sp. strain 4849 with pharmaceutical potential as an inhibitor of interleukin-4 receptor (IL-4). It has a role as a metabolite and an antimicrobial agent. It is an azaarene, an aromatic ether and an organic heterotricyclic compound.",44.2,2.5,"InChI=1S/C14H12N2O2/c1-17-11-7-3-5-9-13(11)14-10(16-15-9)6-4-8-12(14)18-2/h3-8H,1-2H3","1,10-dimethoxybenzo[c]cinnoline",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][N][=N][Ring1][N]
70679036,C(CCNC(=O)CNC(=O)CN)C[C@@H](C(=O)O)N,"The molecule is an L-alpha-amino acid consisting of L-lysine, to the epsilon amino group of which is attached a glycylglycine dipeptide through an isopeptide bond.",148.0,-4.5,"InChI=1S/C10H20N4O4/c11-5-8(15)14-6-9(16)13-4-2-1-3-7(12)10(17)18/h7H,1-6,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t7-/m0/s1",(2S)-2-amino-6-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid,[C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
52947716,CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,"The molecule is an oligomycin with formula C45H74011. An inhibitor of mitochondrial F1FO ATP synthase that induces apoptosis in a variety of cell types and exhibits antifungal, antitumour, and nematicidal activities, but its clinical application has been limited by poor solubility in water and other biocompatible solvents. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, an antineoplastic agent and a nematicide. It is a diketone, a pentol, an antibiotic antifungal agent and an oligomycin.",180.0,7.1,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1","(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",
51548329,C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\\C)/C(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a valerenic acid.",40.1,3.9,"InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/p-1/b11-8+/t9-,12+,13-/m1/s1","(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate",
121225546,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O,The molecule is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as stearoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine.,203.0,11.9,"InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/p-1/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1","[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-4-yl] sulfate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][P][C][O][C@H1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@@H1][Branch1][S][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C][O]
21125391,C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3,"The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a lignan, an oxacycle, an aromatic ether, a benzoate ester and an organic heteropentacyclic compound.",81.7,6.1,"InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3/t15-,16-,24+/m0/s1","[(11R,12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate",[C][C@H1][C][C][=C][C][=C][Branch2][Branch1][Ring2][C][=Branch2][Ring2][=C][=C][Ring1][=Branch1][C][=C][Branch2][Ring2][Ring2][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C@@H1][Branch1][Branch1][C@H1][Ring1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring2][Ring1][Ring1][O][C][O][C][O][C][O][Ring2][Ring1][S]
441765,COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,The molecule is an anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a biological pigment and a metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a malvidin.,259.0,,"InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1","(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=C][Branch2][Ring2][Branch2][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
124202403,CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).",402.0,0.0,"InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-14-17-28-29(63-28)18-15-12-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8-9,11-12,14-15,26-30,34-36,40,51-52H,4-7,10,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,14-11-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enethioate",
136165269,C[C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])O)O)O)O)O,The molecule is the organophosphate oxoanion and tetracarboxylic acid anion formed from tatiopterin by loss of a proton from the phospho group and from each of the four carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tetracarboxylic acid anion. It is a conjugate base of a tatiopterin.,502.0,-3.7,"InChI=1S/C38H51N8O22P/c1-15(20-12-40-32-28(42-20)35(60)46-38(39)45-32)41-17-4-2-16(3-5-17)10-21(47)29(55)22(48)13-65-37-31(57)30(56)24(67-37)14-66-69(63,64)68-23(7-9-26(51)52)34(59)43-18(6-8-25(49)50)33(58)44-19(36(61)62)11-27(53)54/h2-5,12,15,18-19,21-24,29-31,37,41,47-48,55-57H,6-11,13-14H2,1H3,(H,43,59)(H,44,58)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H3,39,40,45,46,60)/p-5/t15-,18+,19+,21+,22-,23+,24-,29+,30-,31-,37+/m1/s1","(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-carboxylatobutanoyl]amino]-4-carboxylatobutanoyl]amino]butanedioate",[C][C@H1][Branch2][Ring1][#Branch1][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][Branch2][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@@H1][Branch2][#Branch1][Ring2][C@@H1][Branch2][=Branch1][#C][C@@H1][Branch2][=Branch1][#Branch2][C][O][C@@H1][C@@H1][Branch2][=Branch1][C][C@@H1][Branch2][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][O][O][O][O][O]
102304306,CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O,"The molecule is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2-oxopropyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a hexaketide, a member of isocoumarins, a methyl ketone and a member of phenols.",83.8,1.4,"InChI=1S/C12H10O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-5,14-15H,2H2,1H3","6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one",[C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][S][=C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][O][O]
357,C1=C(C(C=C(C1Cl)Cl)Cl)Cl,"The molecule is a chloroolefin that is cyclohexa-1,4-diene substituted by chloro groups at positions 1, 3, 4 and 6. It is a chloroolefin and a cyclohexadiene. It derives from a hydride of a cyclohexa-1,4-diene.",0.0,3.2,"InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H","1,3,4,6-tetrachlorocyclohexa-1,4-diene",[C][=C][Branch1][=C][C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][Ring1][=Branch1][Cl][Cl][Cl][Cl]
13520,[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O,"The molecule is a lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It contains a citrate(3-).",141.0,,"InChI=1S/C6H8O7.3Li/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3","trilithium;2-hydroxypropane-1,2,3-tricarboxylate",[Li+1].[Li+1].[Li+1].[C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O]
10385447,COC1=CC(=CC(=C1O)/C(=C\\C2=CC(=C(C=C2)O)OC)/C(=O)O)/C=C/C(=O)O,"The molecule is a polyphenol composed of two molecules of ferulic acid joined by a bond between positions 8 and 5'. It has a role as a plant metabolite and an Aspergillus metabolite. It is a polyphenol, a member of methoxybenzenes, a dicarboxylic acid and an olefinic compound. It derives from a ferulic acid.",134.0,2.7,"InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8+",(E)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid,
52921817,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)O,"The molecule is an omega-3 fatty acid that is tetratriacontahexaenoic acid having six double bonds located at positions 16, 19, 22, 25 ,28 and 31 (the 16Z,19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid, a tetratriacontahexaenoic acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoate.",37.3,12.5,"InChI=1S/C34H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-33H2,1H3,(H,35,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-","(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoic acid",
71464612,C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@@H](CO)C(=O)O,"The molecule is a tetrapeptide composed of two L-asparagine units, L-proline and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-proline and a L-serine.",248.0,-9.1,"InChI=1S/C16H26N6O8/c17-7(4-11(18)24)13(26)20-8(5-12(19)25)15(28)22-3-1-2-10(22)14(27)21-9(6-23)16(29)30/h7-10,23H,1-6,17H2,(H2,18,24)(H2,19,25)(H,20,26)(H,21,27)(H,29,30)/t7-,8-,9-,10-/m0/s1","(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid",[C][C][C@H1][Branch2][Ring2][Ring1][N][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
10368709,C[C@]12CC[C@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C)O,"The molecule is a tetracyclic triterpenoid that is lanosta-7,9(11)-dien-21-oic acid substituted by hydroxy groups at positions 3, 16 and 25 and a methylidene group at position 24. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a secondary alcohol, a tertiary alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.",98.0,4.9,"InChI=1S/C31H48O5/c1-18(28(4,5)36)9-10-19(26(34)35)25-22(32)17-31(8)21-11-12-23-27(2,3)24(33)14-15-29(23,6)20(21)13-16-30(25,31)7/h11,13,19,22-25,32-33,36H,1,9-10,12,14-17H2,2-8H3,(H,34,35)/t19-,22-,23+,24-,25+,29-,30-,31+/m1/s1","(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid",[C][C@][C][C][C@H1][Branch2][Branch1][#C][C][Branch2][Branch1][#Branch1][C@@H1][Ring1][=Branch1][C][C][=C][C][Ring1][#Branch2][=C][C][C@][Branch2][Ring2][#Branch1][C@][Ring1][=Branch1][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][#Branch2][C@@H1][Ring1][Branch1][C@@H1][Branch1][#C][C][C][C][=Branch1][C][=C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][O][C][C][Branch1][C][C][C][O]
101602538,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C,"The molecule is a bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is a bile acid glycine conjugate, a 12alpha-hydroxy steroid and a steroid sulfate. It derives from a glycodeoxycholic acid.",159.0,3.9,"InChI=1S/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1","2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid",[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][P][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@H1][C@@][Ring1][=Branch1][Branch2][Ring1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][O][C]
158899,C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O,The molecule is the N-benzoyl-4-hydroxy derivative of anthranilic acid. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoyl-4-hydroxyanthranilate.,86.6,3.2,"InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)",2-benzamido-4-hydroxybenzoic acid,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch2][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O]
44191464,C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C1)CCO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"The molecule is a diterpene glycoside that is isopimar-7-en-19-oic acid attached to a alpha-D-mannopyranosyloxy residue at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid, a monosaccharide derivative, a monocarboxylic acid and a diterpene glycoside. It derives from an alpha-D-mannose. It derives from a hydride of an isopimarane.",137.0,2.6,"InChI=1S/C26H42O8/c1-24(11-12-33-22-21(30)20(29)19(28)17(14-27)34-22)10-7-16-15(13-24)5-6-18-25(16,2)8-4-9-26(18,3)23(31)32/h5,16-22,27-30H,4,6-14H2,1-3H3,(H,31,32)/t16-,17+,18+,19+,20-,21-,22-,24+,25+,26-/m0/s1","(1S,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid",[C][C@@][Branch2][Ring2][Ring1][C][C][C@H1][C][=Branch2][Ring1][Branch2][=C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][C][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
2723628,C1C(=O)NC(=S)NC1=O,"The molecule is a barbiturate, the structure of which is that of barbituric acid in which the oxygen at C-2 is replaced by sulfur. It has a role as a reagent and an allergen.",90.3,-0.9,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)","2-sulfanylidene-1,3-diazinane-4,6-dione",[C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][Branch2][=O]
7257940,C/C(=C\\C(=O)[O-])/C(=O)[O-],The molecule is a dicarboxylic acid dianion that is the conjugate base of mesaconic acid. It has a role as a human metabolite and a plant metabolite. It derives from a fumarate(2-). It is a conjugate base of a mesaconic acid.,80.3,1.2,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+",(E)-2-methylbut-2-enedioate,
441586,CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC,"The molecule is a phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is a phenethylamine alkaloid, a dimethoxybenzene, a monomethoxybenzene and a tertiary amino compound.",30.9,3.6,"InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3","N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine",[C][N][Branch1][#C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][C]
18411366,NP(=N)=N,The molecule is a phosphorus molecular entity that is phosphine in which the hydrogens are substituted by two imino groups and an amino group. It is a phosphorus molecular entity and a nitrogen molecular entity.,73.7,1.0,"InChI=1S/H4N3P/c1-4(2)3/h(H4,1,2,3)",,[N][P][=Branch1][C][=N][=N]
70804,C1CCC2=C(C1)C=CC(=C2)C(=O)O,"The molecule is a monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group. It is a member of tetralins and a monocarboxylic acid.",37.3,2.8,"InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)","5,6,7,8-tetrahydronaphthalene-2-carboxylic acid",[C][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
71581051,CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of alpha-linolenoyl-CoA. It is a conjugate base of an alpha-linolenoyl-CoA.,400.0,0.1,"InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
74822,CCCCCCCCCCCCCCCCCCCCCCCCCCCO,"The molecule is a very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a plant metabolite, a marine metabolite and an algal metabolite.",20.2,13.3,"InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3",heptacosan-1-ol,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
24850702,C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)[C@]3(CC2)C)C)(C)C(=O)O,"The molecule is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid. It is isolated from the stems of Lagenaria siceraria and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, a monocarboxylic acid and a cinnamate ester. It derives from a trans-4-coumaric acid and a D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid.",83.8,9.2,"InChI=1S/C39H52O5/c1-34(2)29-14-13-28-27(37(29,5)18-17-31(34)44-32(41)15-10-25-8-11-26(40)12-9-25)16-19-39(7)30-24-36(4,33(42)43)21-20-35(30,3)22-23-38(28,39)6/h8-13,15-16,29-31,40H,14,17-24H2,1-7H3,(H,42,43)/b15-10+/t29-,30+,31-,35+,36+,37+,38+,39-/m0/s1","(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid",[C][C@][C][C][C@@][Branch2][=Branch1][Branch1][C][C@H1][Ring1][=Branch1][C@@][Branch2][Branch1][N][C][C][=C][C][=Branch2][Ring2][=Branch2][=C][C][C@@H1][C@@][Ring1][=Branch1][Branch2][Ring1][#C][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C@][Ring2][Ring1][=N][Branch1][=Branch1][C][C][Ring2][Ring2][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
9543153,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O,The molecule is the S-(3-oxoadipyl) derivative of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxoadipic acid. It is a conjugate acid of a 3-oxoadipyl-CoA(5-).,443.0,-6.4,"InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1","6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4,6-dioxohexanoic acid",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][O]
156228,CC1(CC1(C)C(=O)O)C(=O)NC2=CC(=CC(=C2)Cl)Cl,"The molecule is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by methyl groups at positions 1 and 2 and a 3,5-dichlorophenylcarbamoyl group at position 2. It is an anilide, a dichlorobenzene, a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.",66.4,2.7,"InChI=1S/C13H13Cl2NO3/c1-12(6-13(12,2)11(18)19)10(17)16-9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19)","2-[(3,5-dichlorophenyl)carbamoyl]-1,2-dimethylcyclopropane-1-carboxylic acid",[C][C][Branch1][=N][C][C][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl]
46173753,C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C,"The molecule is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine and in which the muramoyl residue is glucosaminyl-substituted at O-4. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-).",562.0,9.5,"InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1","(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[hydroxy-[hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid",
138911135,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC(=C(C(=C4)O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O,The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid ring of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in Fig. S21 peak 2 of PMID:29967287. It is a conjugate base of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].,318.0,1.4,"InChI=1S/C36H36O19/c1-13-25(43)30(48)34(55-35-31(49)29(47)27(45)22(53-35)12-50-23(42)7-4-14-2-5-16(37)6-3-14)36(51-13)54-33-28(46)24-18(39)10-17(38)11-21(24)52-32(33)15-8-19(40)26(44)20(41)9-15/h2-11,13,22,25,27,29-31,34-41,43-45,47-49H,12H2,1H3/p-2/b7-4+/t13-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1","3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,5-dihydroxy-4-oxidophenyl)-7-hydroxy-4-oxochromen-5-olate",[C][C@H1][C@@H1][Branch2][Branch2][Ring2][C@H1][Branch2][#Branch1][#C][C@H1][Branch2][Ring2][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O-1][O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O-1][O][O][C@H1][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][O]
71366338,C(CC(=O)NCCCN=[N+]=[N-])CC(=O)O,"The molecule is an oxo monocarboxylic acid in which pentanoic acid is substituted at C-5 with an oxo group and a 3-azidopropylamino group. It is an oxo monocarboxylic acid, an azide and a secondary carboxamide.",80.8,0.6,"InChI=1S/C8H14N4O3/c9-12-11-6-2-5-10-7(13)3-1-4-8(14)15/h1-6H2,(H,10,13)(H,14,15)",5-(3-azidopropylamino)-5-oxopentanoic acid,[C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][N][=N+1][=N-1][C][C][=Branch1][C][=O][O]
11160025,C[C@@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C,"The molecule is a member of the class of octahydronahthalenes that is (-)-eremophilene in which the carbon bearing the methyl group at position 4 (i.e. the methyl group furthest from the isopropenyl group) has R configuration instead of S. It is a carbobicyclic compound, a sesquiterpene and a member of octahydronaphthalenes.",0.0,5.2,"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15-/m1/s1","(3R,4aR,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene",[C][C@@H1][C][C][C][=C][C@@][Ring1][=Branch1][Branch1][=C][C][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=C][C][C]
86289357,CCCCCCCCCCCCCCCCOC[C@H](CO)[NH3+],The molecule is an organic cation obtained by protonation of the amino group of 1-hexadecyl-2-amino-2-deoxy-sn-glycerol; major species at pH 7.3. It is an organic cation and a primary ammonium ion.,57.1,6.3,"InChI=1S/C19H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(20)17-21/h19,21H,2-18,20H2,1H3/p+1/t19-/m0/s1",[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]azanium,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch1][Ring1][C][O][NH3+1]
50909834,C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])[NH3+],"The molecule is a peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid.",234.0,-5.0,"InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8-,9+,10+/m0/s1","(2S,6R)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate",[C][C@@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][NH3+1]
86289946,C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH2+]CCCN,The molecule is an organic cation obtained by protonation of four of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a caldopentamine(5+). It is a conjugate acid of a caldopentamine.,104.0,-1.5,"InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+4",3-aminopropyl-[3-[3-(3-azaniumylpropylazaniumyl)propylazaniumyl]propyl]azanium,[C][Branch1][Ring1][C][NH3+1][C][NH2+1][C][C][C][NH2+1][C][C][C][NH2+1][C][C][C][N]
126456528,CCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-octadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 5-hydroxyoctadecanoic acid and an oleic acid. It is a conjugate acid of a 5-[(9Z)-octadecenoyloxy]octadecanoate.,63.6,14.5,"InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/b17-16-",5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid,
45480577,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)[C@H](CO)O)O)[C@H](CO)O)O)O)CO)O)O,"The molecule is a trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties. It has a role as an antigen.",318.0,-7.0,"InChI=1S/C22H39NO18/c1-5(27)23-9-11(31)10(30)8(4-26)37-21(9)41-19-13(33)12(32)16(6(28)2-24)39-22(19)40-18-14(34)17(7(29)3-25)38-20(36)15(18)35/h6-22,24-26,28-36H,2-4H2,1H3,(H,23,27)/t6-,7-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17+,18-,19-,20-,21+,22+/m0/s1","N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2-[(2R,3R,4S,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][Ring1][C@@H1][Branch2][Branch1][=C][C@H1][Branch2][Branch1][Branch2][O][C@@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][=N][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch2][Ring1][=C][O][C@@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][#Branch2][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C@H1][Branch1][Ring1][C][O][O][O][C@H1][Branch1][Ring1][C][O][O][O][O][C][O][O][O]
92746,C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,"The molecule is a cholestanoid and a 3beta-sterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.",20.2,7.5,"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1","(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",[C][C@H1][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=Branch2][C][C][C][=C][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C]
11693711,CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C,"The molecule is a pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has a role as a herbicide, a carotenoid biosynthesis inhibitor, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and an agrochemical. It is a pyrazole pesticide, an aromatic ketone, a sulfone and a member of (trifluoromethyl)benzenes.",91.9,2.0,"InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,18H,1-3H3","2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one",[C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring2][N][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C]
25202130,CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)([O-])O[C@@H]6[C@@H]([C@H]([C@H](CO6)[NH3+])O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,The molecule is a lipid A oxoanion obtained by deprotonation of the phosphate and carboxy groups and protonation of the free amino groups of (beta-L-Ara4N)2-(KDO)2-lipid A; major species at pH 7.3. It is a carbohydrate acid derivative anion and a lipid A oxoanion. It is a conjugate base of a (beta-L-Ara4N)2-(KDO)2-lipid A.,782.0,15.7,"InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-2/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-azaniumyl-3,4-dihydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3R,4S,5S)-5-azaniumyl-3,4-dihydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@H1][Branch2][=N][#C][C@@H1][Branch2][#Branch1][P][O][C@@H1][Branch2][Ring1][=C][C@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][NH3+1][O][O][C][O][C@@][Branch2][Branch1][Ring2][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C@@][Branch2][Ring1][=Branch1][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][O][C][C@@H1][C@H1][Branch2][#Branch1][Ring1][C@@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Ring1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][NH3+1][O][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
45266521,C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C[C@H](C(=O)O)O,The molecule is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-3-(5-benzyloxyindol-3-yl)lactate.,82.6,3.2,"InChI=1S/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/t17-/m1/s1",(2R)-2-hydroxy-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Ring1][#Branch1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
59768,CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O,"The molecule is a methyl ester that is methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenolic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group. It is an aromatic ether, a member of ethanolamines, a methyl ester, a secondary alcohol and a secondary amino compound. It derives from a 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid.",67.8,1.9,"InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3",methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate,[C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][O]
2097,CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O,"The molecule is a substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid, a substituted aniline, an amino acid and a secondary amino compound.",49.3,3.2,"InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)",2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid,[C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=C][C][C][=Branch1][C][=O][O]
86290135,CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O,The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-acetyl-ADP-D-ribose.,303.0,-5.7,"InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1","[[(2R,3R,4R)-4-acetyloxy-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate",[C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Branch1][=N][C@H1][Branch1][=Branch1][O][C][Ring1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][O]
6475988,CCC/C=C/CCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)O)O,"The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a undec-7-en-1-yl group at position 6. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.",107.0,11.8,"InChI=1S/C35H52O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h6-7,22-26,32,36-39H,3-5,8-21H2,1-2H3/b7-6+","11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate",[C][C][C][/C][=C][/C][C][C][C][C][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][O][C][Branch1][Ring2][C][C][C][C][C][C][C][C][C][C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O]
25244549,CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C,"The molecule is a phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a desmethylxanthohumol.",101.0,5.4,"InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/p-1/b10-6+","3,5-dihydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-enyl)phenolate",[C][C][=Branch2][Ring2][=Branch1][=C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O-1][C]
23725625,C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F,"The molecule is a member of the class of N-acylpiperazines obtained by formal condensation of the carboxy group of 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid with the free amino group of N-(cyclpropylcarbonyl)piperazine; used to treat advanced ovarian cancer. It has a role as an antineoplastic agent, an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an apoptosis inducer. It is a N-acylpiperazine, a member of cyclopropanes, a member of monofluorobenzenes and a member of phthalazines.",82.1,1.9,"InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)",4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one,[C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][F]
65478,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+],The molecule is an organic sodium salt that is the disodium salt of betamethasone phosphate. It is an organic sodium salt and a tertiary alpha-hydroxy ketone. It contains a betamethasone phosphate(2-).,147.0,,"InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1","disodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate",[C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch2][Ring2][#Branch2][C@][Ring1][O][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=C][C][C@@][Ring1][#C][Branch2][Ring1][=Branch1][C@][Ring2][Ring1][C][Branch1][#C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][O][F][C].[Na+1].[Na+1]
11234718,CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N,"The molecule is a tripeptide composed of L-leucine, L-proline and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-proline and a L-tyrosine.",133.0,-1.6,"InChI=1S/C20H29N3O5/c1-12(2)10-15(21)19(26)23-9-3-4-17(23)18(25)22-16(20(27)28)11-13-5-7-14(24)8-6-13/h5-8,12,15-17,24H,3-4,9-11,21H2,1-2H3,(H,22,25)(H,27,28)/t15-,16-,17-/m0/s1",(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid,[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][N]
5282869,CCCCC[C@@H](/C=C/C=C\\CCCCCCCCCC(=O)O)OO,"The molecule is a hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.",66.8,6.5,"InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/b11-9-,17-14+/t19-/m0/s1","(11Z,13E,15S)-15-hydroperoxyicosa-11,13-dienoic acid",
5281635,C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.",87.0,2.4,"InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H","1,3,7-trihydroxyxanthen-9-one",[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][=C][O][O]
5281604,COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O,"The molecule is a monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin.",116.0,1.3,"InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3","2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one",[C][O][C][=C][C][=Branch2][Ring2][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch2][Ring1][Branch1][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O]
440216,C=C(C[C@@H](C(=O)O)N)Cl,The molecule is an alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration. It is an organochlorine compound and a non-proteinogenic L-alpha-amino acid. It derives from a pent-4-enoic acid. It is a conjugate base of a L-2-amino-4-chloropent-4-enoate. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid zwitterion.,63.3,-1.8,"InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1",(2S)-2-amino-4-chloropent-4-enoic acid,[C][=C][Branch1][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Cl]
91828252,CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[NH+]C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(CC)CC.[Cl-],"The molecule is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a night blue(1+).",20.4,,"InChI=1S/C37H39N3.ClH/c1-5-39(6-2)31-22-18-28(19-23-31)37(29-20-24-32(25-21-29)40(7-3)8-4)35-26-27-36(34-17-13-12-16-33(34)35)38-30-14-10-9-11-15-30;/h9-27H,5-8H2,1-4H3;1H",[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium;chloride,[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch2][=C][C][=C][C][=Branch1][#Branch2][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][C].[Cl-1]
14228,CCCCCCCC(=O)OCCCCCC,The molecule is an octanoate ester obtained by the formal condensation of octanoic acid with hexan-1-ol. It has a role as a plant metabolite. It derives from a hexan-1-ol.,26.3,5.3,"InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3",hexyl octanoate,[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C]
441284,CN1CCC[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34,The molecule is an ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline. It derives from a hydride of an ergoline.,19.0,2.7,"InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1","(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline",[C][N][C][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][N][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch2][Ring1][=Branch1]
10410732,C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=CC(=O)C(=CC3=O)NCCS(=O)(=O)O)CCC=C2C)C,"The molecule is a sesquiterpenoid with a quinone and taurine functionality. It is isolated from the sponge Dysidea avara, and exhibits inhibitory activity against tyrosine kinase. It has a role as a metabolite and a tyrosine kinase inhibitor. It is an amino sulfonic acid, a sesquiterpenoid, a member of 1,4-benzoquinones and a member of octahydronaphthalenes. It derives from a taurine.",109.0,4.4,"InChI=1S/C23H33NO5S/c1-15-6-5-7-21-22(15,3)9-8-16(2)23(21,4)14-17-12-20(26)18(13-19(17)25)24-10-11-30(27,28)29/h6,12-13,16,21,24H,5,7-11,14H2,1-4H3,(H,27,28,29)/t16-,21+,22+,23+/m0/s1","2-[[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]ethanesulfonic acid",[C][C@H1][C][C][C@][Branch2][Ring2][=N][C@H1][Branch2][Ring1][P][C@][Ring1][=Branch1][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][=C][Ring2][Ring1][Branch2][C][C]
91850697,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O,The molecule is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.,286.0,-6.9,"InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,22+/m1/s1","N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][S][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@@H1][Ring1][=Branch1][O][C][O][O][C@@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O]
231352,CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)O)C)O,"The molecule is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo groups at positions 3 and 20, hydroxy groups at positions 11 and 17 and a fluoro group at position 6. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.",101.0,1.9,"InChI=1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1","[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@][Branch2][Ring2][Branch2][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=C][C][C@@H1][Branch2][Ring1][Branch2][C@H1][C@H1][Ring1][=Branch1][C][C@@H1][Branch1][#C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][F][O][C][O]
5775,CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O,"The molecule is a substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has a role as an alpha-adrenergic antagonist and a vasodilator agent. It is a member of imidazoles, a member of phenols, a tertiary amino compound and a substituted aniline.",47.9,2.6,"InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)","3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O]
16667369,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O,The molecule is a UDP-amino sugar having alpha-D-kanosamine as the amino sugar component. It derives from an alpha-D-kanosamine. It is a conjugate acid of an UDP-alpha-D-kanosamine(1-).,297.0,-8.9,"InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1","[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch2][Branch1][Ring1][C@@H1][Branch2][Ring2][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][N][O][O][O]
70679218,C[C@H](CC/C=C(\\C)/CCC=C(C)C)/C=C/[C@@](C)(CC/C=C(\\C)/CCC(C)C(=C)C)C=C,The molecule is a triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a C30 botryococcene.,0.0,12.3,"InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31-/m1/s1","(6E,10S,11E,13R,16E)-10-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene",
129011067,CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O,The molecule is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-).,114.0,13.0,"InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)44-37-39-50-52(47,48)51-41-42(45)40-49-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,38,42,45H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41H2,1-2H3,(H,44,46)(H,47,48)/b13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1","[(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propyl] 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl hydrogen phosphate",
71298138,CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4NC(=O)C)O)CO)O)NC(=O)C)CO)O)CO)O)O,"The molecule is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and 2-acetamido-2-deoxy-D-galactopyranoyl residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.",374.0,-7.4,"InChI=1S/C30H51N3O21/c1-8(38)31-15-22(45)18(41)11(4-34)49-28(15)54-26-21(44)14(7-37)51-30(23(26)46)53-25-17(33-10(3)40)29(50-13(6-36)20(25)43)52-24-16(32-9(2)39)27(47)48-12(5-35)19(24)42/h11-30,34-37,41-47H,4-7H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21+,22-,23-,24-,25-,26+,27?,28-,29+,30+/m1/s1","N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch1][Branch2][C@H1][Branch2][#Branch1][Ring1][C@H1][Branch2][=Branch1][=N][O][C@@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][N][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][Ring2][Branch2][C@@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][#C][O][C][Branch1][#Branch2][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][O][O][N][C][=Branch1][C][=O][C][C][O][O][C][O][O][O]
23314576,CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-],"The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a pentacosanoic acid.",40.1,11.9,"InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)/p-1",pentacosanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
3246373,CN(C)C1=CC2=C(C=C1)[NH+]=C3C(=CC(=O)C(=C3O2)O)C(=O)O,"The molecule is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carboxy and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'gallocyanin'. It has a role as a fluorochrome and a histological dye.",101.0,1.2,"InChI=1S/C15H12N2O5/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19/h3-6,19H,1-2H3,(H,20,21)/p+1",7-(dimethylamino)-4-hydroxy-3-oxophenoxazin-10-ium-1-carboxylic acid,[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][NH1+1][=C][C][=Branch1][S][=C][C][=Branch1][C][=O][C][=Branch1][#Branch1][=C][Ring1][#Branch1][O][Ring1][=N][O][C][=Branch1][C][=O][O]
1355,C1CN(CCN1)C2=CC(=CC=C2)Cl,"The molecule is a N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has a role as a drug metabolite, a serotonergic agonist, an environmental contaminant and a xenobiotic. It is a N-arylpiperazine and a member of monochlorobenzenes.",15.3,1.7,"InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2",1-(3-chlorophenyl)piperazine,[C][C][N][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][Cl]
135883865,CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C,"The molecule is a tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide, a carbohydrazide, a monoazo compound and an organoarsenic compound.",257.0,,"InChI=1S/C26H34AsN7O10/c1-15(35)30-20(24(39)29-13-22(37)28-14-23(38)33-34-25(40)44-26(2,3)4)12-16-5-10-21(36)19(11-16)32-31-18-8-6-17(7-9-18)27(41,42)43/h5-11,20,36H,12-14H2,1-4H3,(H,28,37)(H,29,39)(H,30,35)(H,33,38)(H,34,40)(H2,41,42,43)/t20-/m0/s1",[4-[[5-[(2S)-2-acetamido-3-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2-hydroxyphenyl]diazenyl]phenyl]arsonic acid,[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][Ring1][C][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][N][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][As][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
119058194,CCCCC[C@H]1[C@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO,"The molecule is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate.",79.3,4.3,"InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/b7-5-,8-6-,13-11+/t17-,18+,19-/m1/s1","(5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,10-trienoic acid",
91826582,CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O,The molecule is a member of the class of lipid As that is lipid IIA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IIA. It is a conjugate acid of a lipid IIB(2-).,464.0,17.7,"InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-121(108,109)119-89-83(104)81(102)71(90)65-110-89)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(84(72(64-93)113-87)117-120(105,106)107)116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1","[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch2][P][C@@H1][Branch2][Branch2][N][C@H1][Branch2][Ring1][#C][O][C@@H1][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C][O][Ring1][=Branch1][N][O][O][C][O][C@H1][C@@H1][Branch2][Ring2][=C][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O]
108185,CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl,"The molecule is a biphenylyltetrazole that is losartan with the hydroxymethyl group at position 5 on the imidazole ring replaced with a carboxylic acid. It has a role as a metabolite. It is a biphenylyltetrazole, a member of imidazoles and an organochlorine compound. It derives from a losartan.",110.0,5.0,"InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)",2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid,[C][C][C][C][C][=N][C][=Branch2][Ring2][#Branch1][=C][Branch2][Ring1][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][O][Cl]
9546817,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups specified at position 1 and 2 are palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.",134.0,10.5,"InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,41H,3-10,12,14-16,19,22-23,25,27-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-/t41-/m1/s1","[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate",
447123,C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,The molecule is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a S-(hydroxymethyl)glutathione(1-).,204.0,-4.7,"InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1",(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid,[C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][S][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
10355545,C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=C(C=C(C=C3)O)O,"The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2,4-dihydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of resorcinols.",53.6,4.3,"InChI=1S/C17H14O3/c1-2-3-11-4-7-16-12(8-11)9-17(20-16)14-6-5-13(18)10-15(14)19/h2-10,18-19H,1H3/b3-2+","4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]benzene-1,3-diol",[C][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
69867,C1=CC=C2C(=C1)C(=CN2)C(=O)O,The molecule is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.,53.1,2.0,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",1H-indole-3-carboxylic acid,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][O]
641012,CC[C@H](CO)O,"The molecule is a butane-1,2-diol of R-configuration. It is an enantiomer of a (S)-butane-1,2-diol. It derives from a hydride of a butane.",40.5,-0.2,"InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1","(2R)-butane-1,2-diol",[C][C][C@H1][Branch1][Ring1][C][O][O]
487,CC(C(=O)O)C(=O)O,The molecule is a dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of a methylmalonate(1-).,74.6,0.1,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",2-methylpropanedioic acid,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
91851496,C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,The molecule is a glycosylarabinose consisting of beta-D-glucopyranose and alpha-L-arabinopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.,169.0,-4.1,"InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4+,5-,6+,7+,8-,9-,10-,11+/m1/s1","(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol",[C][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
10290858,C(C(=O)NC(=O)N)C(=O)O,The molecule is the ureido derivative of malonic acid. It derives from a malonic acid. It is a conjugate acid of a 3-oxo-3-ureidopropanoate.,110.0,-1.0,"InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)",3-(carbamoylamino)-3-oxopropanoic acid,[C][Branch1][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O]
10604975,C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,"The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of (-)-epicatechin-(4alpha->8)-(-)-epicatechin. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin-(4alpha->8)-(-)-epicatechin and a gallic acid.",288.0,3.5,"InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33-,34-,35-/m1/s1","[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate",[C][C@H1][Branch2][=Branch1][#C][C@H1][Branch2][Branch1][=N][O][C][=C][Ring1][=Branch1][C][=Branch2][Branch1][Ring1][=C][C][=Branch2][Ring2][=N][=C][Ring1][=Branch1][C@H1][C@H1][Branch2][Ring2][Ring2][C@H1][Branch2][Ring1][C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O]
14152391,CN(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O,"The molecule is a nucleotide-(amino alcohol) that is the N,N-dimethyl derivative of CDP-ethanolamine. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N,N-dimethylethanolamine(1-).",214.0,-6.2,"InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/t8-,10-,11-,12-/m1/s1","[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(dimethylamino)ethyl hydrogen phosphate",[C][N][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][O][O]
53477673,N.N.N.N.N.N.[Cl-].[Cl-].[Cl-].[Co+3],The molecule is a cobalt coordination entity consisting of a hexaamminecobalt(III) cation in association with three chloride anions as counterions. It contains a hexaamminecobalt(3+).,6.0,,InChI=1S/3ClH.Co.6H3N/h3*1H;;6*1H3/q;;;+3;;;;;;/p-3,azane;cobalt(3+);trichloride,[N].[N].[N].[N].[N].[N].[Cl-1].[Cl-1].[Cl-1].[Co+3]
122164838,COC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-],"The molecule is a phenyl sulfate oxoanion that is the conjugate base of methyl-4-hydroxybenzoate O-sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It is a conjugate base of a methyl-4-hydroxybenzoate O-sulfate.",101.0,1.3,"InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1",(4-methoxycarbonylphenyl) sulfate,[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
23392,C1=CC=NC(=C1)CCl.Cl,The molecule is a hydrochloride obtained by combining 2-(chloromethyl)pyridine with one molar equivalent of hydrochloric acid. It is a hydrochloride and a pyridinium salt. It contains a 2-(chloromethyl)pyridinium.,12.9,,"InChI=1S/C6H6ClN.ClH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H",2-(chloromethyl)pyridine;hydrochloride,[C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Cl].[Cl]
11148,CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by myristic (tetradecanoic) acid. It is a triglyceride and a tetradecanoate ester.,78.9,18.7,"InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3","2,3-di(tetradecanoyloxy)propyl tetradecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
76958645,CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,"The molecule is an oligomycin with formula C45H72O12 that is oligomycin A in which the spirocyclic ring bearing the 2-hydroxypropyl substituent has been substituted by an oxo group at the carbon which is directly attached to the spirocentre. It is a nonselective inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a triketone and a pentol.",197.0,6.1,"InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m0/s1","(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27S,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone",
25244126,CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)C,The molecule is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as heptaprenyl. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate.,66.8,14.1,"InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+","3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-4-hydroxy-5-methoxybenzoic acid",[C][C][=Branch2][=Branch1][#Branch2][=C][C][C][/C][=Branch2][=Branch1][C][=C][/C][C][/C][=Branch2][Branch1][#Branch2][=C][/C][C][/C][=Branch2][Branch1][C][=C][/C][C][/C][=Branch2][Ring2][#Branch2][=C][/C][C][/C][=Branch2][Ring2][C][=C][/C][C][/C][=Branch2][Ring1][#Branch2][=C][/C][C][=C][Branch2][Ring1][C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][O][/C][/C][/C][/C][/C][/C][C]
129626798,CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)OO2)O,"The molecule is a prostanoid-LPC that is the ammonium betaine of a 2-(prostaglandin H2)-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH group; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a secondary allylic alcohol and a prostanoid. It derives from a prostaglandin H2.",144.0,2.2,"InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26-19-27(25)39-38-26)13-10-7-8-11-14-28(32)37-23(20-30)21-36-40(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30-31H,5-6,8-9,11-14,17-21H2,1-4H3/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1","[(2R)-3-hydroxy-2-[(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
71420,CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4.Cl,"The molecule is a hydrochloride obtained by combining loperamide with one equivalent of hydrochloric acid. Used for treatment of diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has a role as a mu-opioid receptor agonist, an antidiarrhoeal drug and an anticoronaviral agent. It contains a loperamide(1+).",43.8,,"InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;/h3-16,34H,17-22H2,1-2H3;1H","4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;hydrochloride",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl]
49852330,CC1=C(C(=C(C=C1O)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is a polyprenylhydroquinone and a member of hydroquinones.,49.7,16.5,"InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+","5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,4-diol",
6921809,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)[NH3+],The molecule is the conjugate acid of L-tryptophanamide arising from protonation of the alpha-amino group; major species at pH 7.3. It is a conjugate acid of a L-tryptophanamide.,86.5,0.6,"InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/t9-/m0/s1",[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][N][Ring1][=Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][N][NH3+1]
91857703,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O,"The molecule is a branched amino hexasaccharide comprising a linear pentasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.",533.0,-12.2,"InChI=1S/C42H71N3O31/c1-10(51)43-19-26(58)33(16(7-49)71-38(19)66-9-18-25(57)35(21(37(65)67-18)45-12(3)53)75-41-31(63)29(61)23(55)14(5-47)69-41)74-42-32(64)36(24(56)15(6-48)70-42)76-39-20(44-11(2)52)27(59)34(17(8-50)72-39)73-40-30(62)28(60)22(54)13(4-46)68-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+/m1/s1","N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][#Branch2][Branch2][C@@H1][Branch2][Branch1][N][C@H1][Branch2][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][C@@H1][C@@H1][Branch2][Ring2][#Branch2][C@@H1][Branch1][P][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][O][O][C@H1][C@@H1][Branch2][=Branch1][C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][O]
11053,C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)O,"The molecule is a member of the class of hydroxyindoles resulting from the formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 5-hydroxy-1H-indol-3-yl group, where the newly-formed double bond has E configuration. It is a purple chromobacterial pigment that has antibacterial, antifungal, antiprotozoan, and anticancer properties. It has a role as a bacterial metabolite, an antineoplastic agent, an apoptosis inducer, an antibacterial agent and an antifungal agent. It is a member of hydroxyindoles, a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a proviolacein.",102.0,2.7,"InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,23-25H",3-[2-hydroxy-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrol-3-yl]indol-2-one,[C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][Ring2][=C][Ring1][Branch1][C][=C][N][C][=C][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
45266885,CCC[N+](CC)(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,The molecule is a carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component.,26.3,5.1,"InChI=1S/C23H32NO2/c1-4-17-24(5-2,6-3)18-19-26-23(25)22(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22H,4-6,17-19H2,1-3H3/q+1","2-(2,2-diphenylacetyl)oxyethyl-diethyl-propylazanium",[C][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
53239770,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O,"The molecule is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.",345.0,-7.4,"InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-14(30-9(3)35)18(39)16(37)10(4-31)46-26)17(38)11(5-32)47-28(24)48-22-12(6-33)45-25(43)13(19(22)40)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1","N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch2][#Branch1][O][C@H1][Branch2][#Branch1][=Branch1][C@@H1][Branch2][=Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][#C][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][O]
11988287,[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O,The molecule is the L-enantiomer of altrarate(2-). It is a conjugate base of a L-altrarate(1-). It is an enantiomer of a D-altrarate(2-).,161.0,-1.8,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m1/s1","(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate",[C@@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O]
135563767,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)N,The molecule is an adenosine and a guanosine connected by a 3'->5 phosphate linkage; major species at pH 7.3.; major species at pH 7.3. It is a member of adenosines and a member of guanosines.,313.0,-5.9,"InChI=1S/C20H25N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(34)13(6(1-31)39-19)41-42(36,37)38-2-7-10(32)11(33)18(40-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H2,21,23,24)(H3,22,27,28,35)/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1","[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate",[C][=N][C][=Branch2][=Branch1][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Branch1][Branch2][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][O][O][O][N]
4108,COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC,"The molecule is a tetramine that is N,N'-bis(6-aminohexyl)octane-1,8-diamine where the primary amino groups both carry 2-methoxybenzyl substituents. It has a role as a muscarinic antagonist. It is a tetramine and an aromatic ether. It is a conjugate base of a methoctramine(4+).",66.6,6.8,"InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3","N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][C][C][N][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
13801083,CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)O,"The molecule is a HOME in which the hydroxy group is located at position 10 with the double bond at position 8 (the 8E,10S-isomer). It is a conjugate acid of an (8E,10S)-10-hydroxy-8-octadecenoate.",57.5,5.8,"InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1","(E,10S)-10-hydroxyoctadec-8-enoic acid",[C][C][C][C][C][C][C][C][C@@H1][Branch1][=C][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O][O]
5095,CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,"The molecule is a member of indolones and a tertiary amine. It has a role as a dopamine agonist, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent.",32.299,2.7,"InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)","4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one",[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2]
71306329,C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)O)C(=C)C(=O)O2,"The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.",110.0,1.8,"InChI=1S/C20H28O7/c1-10(2)8-15(22)27-18-17(23)16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(18,5)25/h6-7,10-11,13,16-18,23,25H,4,8-9H2,1-3,5H3/b7-6-/t11-,13+,16-,17-,18+,20+/m0/s1","[(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate",[C][C@@H1][C][C@@H1][C@@H1][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=C][C@H1][Branch1][S][C@][Branch1][=Branch2][C][=Branch1][C][=O][/C][=C][/-Ring1][O][Branch1][C][C][O][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][O][C][=Branch1][C][=C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2]
9727,CNCCC1=CC=C(C=C1)O,The molecule is a member of tyramines. It has a role as a mouse metabolite. It is a conjugate base of a N-methyltyraminium.,32.299,1.6,"InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3",4-[2-(methylamino)ethyl]phenol,[C][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]
25128979,CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCCCCC(=O)O)S(=O)(=O)[O-],The molecule is a sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm. It has a role as a fluorochrome.,173.0,3.0,"InChI=1S/C33H41N3O8S2/c1-5-35(6-2)23-13-16-26-29(20-23)44-30-21-24(36(7-3)8-4)14-17-27(30)33(26)28-18-15-25(22-31(28)46(41,42)43)45(39,40)34-19-11-9-10-12-32(37)38/h13-18,20-22,34H,5-12,19H2,1-4H3,(H-,37,38,41,42,43)",5-(5-carboxypentylsulfamoyl)-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate,[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][O][Ring1][P][C][=C][Branch2][Ring1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
6419961,C1[C@@H]([C@H]1N)C2=CC=CC=C2.Cl,"The molecule is a hydrochloride obtained by combining (1S,2R)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine hydrochloride.",26.0,,"InChI=1S/C9H11N.ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m1./s1","(1S,2R)-2-phenylcyclopropan-1-amine;hydrochloride",[C][C@@H1][Branch1][Branch1][C@H1][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl]
7249,CC1=C(C=C(C=C1)O)C,The molecule is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene.,20.2,2.2,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3","3,4-dimethylphenol",[C][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C]
134692038,C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)O)O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/O)C,"The molecule is an organic heterotricyclic compound and tetramic acid derivative isolated from a mutant strain of Saccharothrix syringae. Nocamycin E exhibits considerably lower antibacterial activity than the corresponding methyl ester, nocamycin I. It has a role as a bacterial metabolite. It is a gamma-lactam, an enol, a monocarboxylic acid, an olefinic compound, an organic heterotricyclic compound, a spiroketal and a member of tetramic acids. It is a conjugate acid of a nocamycin E(2-).",149.0,2.0,"InChI=1S/C25H31NO9/c1-11(6-7-15(27)18-17(29)10-26-22(18)30)8-12(2)20-13(3)21-16(28)9-24(5)25(34-20,35-21)19(23(31)32)14(4)33-24/h6-8,12-14,19-21,27H,9-10H2,1-5H3,(H,26,30)(H,31,32)/b7-6+,11-8+,18-15+/t12-,13-,14-,19-,20-,21+,24+,25+/m1/s1","(1S,2S,3R,5S,8S,9R,10R)-10-[(2R,3E,5E,7E)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylic acid",
30082,CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)[O-])N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])O.[Na+].[Na+],"The molecule is an azo compound having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene. It has a role as a dye. It is an azo compound, a sulfone and an organic sodium salt. It contains a remazole orange-3R(2-).",257.0,,"InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2",disodium;6-acetamido-4-hydroxy-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O].[Na+1].[Na+1]
25203316,C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,The molecule is a N-acylglycinate that is the conjugate base of glycodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a glycodeoxycholic acid.,110.0,4.9,"InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1","2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate",[C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C][C@H1][C@H1][Ring1][=Branch1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][C]
57328746,C([C@@H](C(=O)O)N)ONC(=O)N,"The molecule is a serine derivative that is L-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-serine. It is a tautomer of an O-ureido-L-serine zwitterion.",128.0,-4.6,"InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1",(2S)-2-amino-3-(carbamoylamino)oxypropanoic acid,[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][O][N][C][=Branch1][C][=O][N]
86290186,CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O,"The molecule is a cardiolipin 72:7(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin.",243.0,24.5,"InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-40,75-77,82H,5-20,24,28-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,40-36-/t75?,76-,77-/m1/s1","[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate",
33005,C(=O)(C(=O)[O-])[O-].[Ca+2],"The molecule is the calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones). It contains an oxalate(2-).",80.3,,"InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2",calcium;oxalate,[C][=Branch1][C][=O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O-1].[Ca+2]
6568,CCC(C)O,The molecule is a secondary alcohol that is butane substituted by a hydroxy group at position 2. It derives from a hydride of a butane.,20.2,0.6,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",butan-2-ol,[C][C][C][Branch1][C][C][O]
1570,C1=CC(=S)N(C=C1)O,The molecule is a pyridinethione that is pyridine-2(1H)-thione in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a Zn(2+) ionophore; the zinc salt is used as an antifungal and antibacterial agent. It has a role as an ionophore. It is a pyridinethione and a monohydroxypyridine. It is a tautomer of a pyridine-2-thiol N-oxide.,55.6,0.5,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",1-hydroxypyridine-2-thione,[C][=C][C][=Branch1][C][=S][N][Branch1][Branch1][C][=C][Ring1][#Branch1][O]
11966110,CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,The molecule is an acyl-CoA having trans-dodec-2-enoyl as the S-acyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a trans-2-enoyl-CoA and a dodecenoyl-CoA. It derives from a coenzyme A and a trans-2-dodecenoic acid. It is a conjugate acid of a trans-dodec-2-enoyl-CoA(4-).,389.0,-0.6,"InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-dodec-2-enethioate",[C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
45480555,CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-],The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide. It is a conjugate base of a cefpiramide.,262.0,0.5,"InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/p-1/t17-,18-,23-/m1/s1","(6R,7R)-7-[[(2R)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",[C][C][=C][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C@H1][C@@H1][N][Branch1][Branch1][C][Ring1][Ring2][=O][C][=Branch2][Ring1][C][=C][Branch1][Branch1][C][S][Ring1][Branch2][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][O-1]
10494,C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O,The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It is a conjugate acid of an oleanolate. It derives from a hydride of an oleanane.,57.5,7.5,"InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1","(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",[C][C@][C][C][C@@H1][Branch2][Branch1][=Branch2][C][Branch2][Ring2][P][C@@H1][Ring1][=Branch1][C][C][C@@][Branch2][Ring2][#Branch1][C@@H1][Ring1][#Branch2][C][C][=C][C@][Ring1][=Branch1][Branch2][Ring1][#Branch2][C][C][C@@][Branch1][S][C@H1][Ring1][=Branch1][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][O]
72715771,C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)[NH3+])OS(=O)(=O)[O-])O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)[O-])O)Cl)[O-])OC2=C(C=C1C=C2)Cl,"The molecule is an organic anion obtained by deprotonation of the carboxy, sulfo and one of the hydroxy groups as well as protonation of the amino group of A47934; major species at pH 7.3. It is a conjugate base of an A47934.",469.0,1.9,"InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-2/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1","(1S,2R,19S,22R,34S,37R,40R,52R)-22-azaniumyl-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-oxido-21,35,38,54,56,59-hexaoxo-26-sulfonatooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate",[C][C@H1][C][=Branch1][C][=O][N][C@@H1][Branch2][Branch1][C][C][=C][C][=Branch2][Ring2][O][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][NH3+1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=Branch2][Branch2][C][=C][Branch2][#Branch1][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][Branch2][=Branch1][S][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch2][=Branch1][Ring1][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring2][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][C][=C][Branch2][Ring1][=C][C][=Branch2][Ring1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][N][C][Ring2][Ring2][Branch2][=O][Cl][O][C][=Branch1][C][=O][O-1][O][Cl][O-1][O][C][=C][Branch1][#Branch2][C][=C][Ring2][#Branch1][#Branch1][C][=C][Ring1][=Branch1][Cl]
40565475,CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O,"The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-oxoprostaglandin E1.",94.5,3.8,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,19-/m1/s1","7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoate",[C][C][C][C][C][C][=Branch1][C][=O][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O]
252379,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO,"The molecule is a 19-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a mouse metabolite.",54.4,1.5,"InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1","(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][S][Ring1][#Branch1][C][O]
7058055,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N,The molecule is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three diphosphate OH groups of adenosine 5'-diphosphate (ADP); major species present at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of an ADP and an ADP(2-).,241.0,-4.9,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate",[C][=N][C][=Branch2][Branch1][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][N]
52923860,CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC,"The molecule is a phosphatidylcholine O-42:2 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-42:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.",94.1,17.6,"InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,49H,6-13,15,17-19,21,23-48H2,1-5H3/b16-14-,22-20-/t49-/m1/s1","[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
94204,C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C,"The molecule is a pentacyclic triterpenoid that is (9beta)-24-methylene-9,19-cyclolanostane which carries a hydroxy group at position 3beta. It is isolated from several plant species including Euphorbia, Epidendrum, Psychotria and Sideritis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a 3beta-hydroxy steroid. It derives from a hydride of a cycloartane.",20.2,10.3,"InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1","(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol",[C][C@H1][Branch1][N][C][C][C][=Branch1][C][=C][C][Branch1][C][C][C][C@H1][C][C][C@@][Branch2][Ring2][=Branch1][C@@][Ring1][Branch1][Branch2][Ring1][#C][C][C][C@][C@H1][Ring1][=Branch1][C][C][C@@H1][C@][Ring1][=Branch1][Branch1][Ring2][C][Ring1][#Branch1][C][C][C@@H1][Branch1][Branch2][C][Ring1][#Branch1][Branch1][C][C][C][O][C][C]
71296178,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O,"The molecule is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4), to each N-acetyl-beta-D-glucosamine residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.",629.0,-13.1,"InChI=1S/C51H85N3O37/c1-12-26(65)31(70)33(72)46(79-12)85-37-21(10-58)81-44(76)24(53-15(4)61)40(37)87-48-35(74)42(29(68)19(8-56)82-48)89-45-25(54-16(5)62)41(38(22(11-59)84-45)86-47-34(73)32(71)27(66)13(2)80-47)88-49-36(75)43(30(69)20(9-57)83-49)91-51(50(77)78)6-17(63)23(52-14(3)60)39(90-51)28(67)18(64)7-55/h12-13,17-49,55-59,63-76H,6-11H2,1-5H3,(H,52,60)(H,53,61)(H,54,62)(H,77,78)/t12-,13-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,51-/m0/s1","(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C@H1][C@H1][Branch2][N][P][C@H1][Branch2][N][N][C@@H1][Branch2][N][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][O][=Branch2][O][C@H1][Branch2][O][Ring1][C@@H1][Branch2][#Branch2][=Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][=Branch2][#C][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Branch2][Ring2][C@H1][Branch2][Ring1][P][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][Branch1][=Branch2][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@@][Branch2][Ring1][S][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][O][O][N][C][=Branch1][C][=O][C][O][N][C][=Branch1][C][=O][C][O][C][O][O][O][O]
71668261,C1=CC(=C(C(=C1)Cl)COCCOCCCCCC[NH2+]C[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl,"The molecule is an organic cation that is the conjugate acid of vilanterol, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vilanterol.",95.8,3.8,"InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/p+1/t24-/m0/s1","6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]azanium",[C][=C][C][=Branch2][Ring2][O][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][O][C][C][O][C][C][C][C][C][C][NH2+1][C][C@@H1][Branch1][S][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][O][Cl]
118797956,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCCN=C(N)N)N)O)N,"The molecule is an L-arginyl ester obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-arginine ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.",283.0,-6.9,"InChI=1S/C16H26N9O8P/c17-7(2-1-3-21-16(19)20)15(27)33-11-8(4-31-34(28,29)30)32-14(10(11)26)25-6-24-9-12(18)22-5-23-13(9)25/h5-8,10-11,14,26H,1-4,17H2,(H2,18,22,23)(H4,19,20,21)(H2,28,29,30)/t7-,8+,10+,11+,14+/m0/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate",[C][=N][C][=Branch2][Branch1][#Branch2][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][O][N]
6324616,C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C,"The molecule is a member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has a role as a bacterial metabolite, an antimicrobial agent and an antitubercular agent. It is a member of rifamycins, an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and an organic heterotetracyclic compound. It is a conjugate acid of a rifamycin SV(1-).",201.0,4.9,"InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1","[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",
67550006,C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)CO)O)O,"The molecule is a brassinosteroid that is brassinolide carrying an additional hydroxy substituent at position 26. It has a role as an Arabidopsis thaliana metabolite. It is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 26-hydroxy steroid. It derives from a brassinolide.",127.0,3.6,"InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1","(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one",[C][C@@H1][Branch2][Ring2][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][S][C][C][C@H1][C@H1][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C@@H1][C@@][Ring1][Branch2][Branch1][=N][C][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][O][C][C][C@H1][Branch1][#C][C@@H1][Branch1][O][C@@H1][Branch1][C][C][C][Branch1][C][C][C][O][O][O]
6971029,C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)[O-])[NH3+])N,The molecule is zwitterionic form of L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-kynurenine.,111.0,-1.4,"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1",(2S)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate,[C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][N]
45266513,CC(C)(C1CC2=C(C=C3C(=C2O1)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)OC)O,The molecule is a a methoxyisoflavone that is a 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from a luteone.,105.0,2.4,"InChI=1S/C21H20O7/c1-21(2,25)17-7-12-15(26-3)8-16-18(20(12)28-17)19(24)13(9-27-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-23,25H,7H2,1-3H3","8-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[2,3-f]chromen-9-one",[C][C][Branch1][C][C][Branch2][Ring2][=C][C][C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][O][Ring1][=Branch2][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C][O]
1058,OP(=O)(O)OP(=O)(O)[O-],The molecule is a monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-).,127.0,-3.3,"InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1",phosphono hydrogen phosphate,[O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O-1]
24778759,CCCCCCCCCCCCC/C=C\\C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC,The molecule is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (2Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.,111.0,13.5,"InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,40H,6-19,22-31,33,35-39H2,1-5H3/b21-20-,34-32-/t40-/m1/s1",[(2R)-3-[(Z)-hexadec-2-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,
72551546,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)O,"The molecule is a single-stranded DNA oligonucleotide consisting of five deoxyguanosine, six deoxycytidine, two deoxyadenosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence T-C-G-A-G-C-T-G-C-C-T-T-C-A-G-T-C-G-T. When part of a longer DNA sequence it can exist in a hairpin structure, with hydrogen bonding linking the six complementary base pairs C(2)-G(18), G(3)-C(17), A(4)-T(15), C(6)-G(15), T(6)-A(14) and G(8)-C(13). It has a role as an epitope.",2430.0,-38.6,"InChI=1S/C184H235N65O116P18/c1-72-38-237(179(269)225-157(72)252)122-19-78(251)98(330-122)45-311-366(275,276)359-92-33-136(245-67-204-143-152(245)215-168(193)220-163(143)258)343-111(92)58-324-372(287,288)354-85-26-128(236-18-12-121(190)214-178(236)268)334-102(85)49-315-375(293,294)356-87-28-131(240-41-75(4)160(255)228-182(240)272)340-108(87)55-321-380(303,304)364-95-36-139(248-70-207-146-155(248)218-171(196)223-166(146)261)347-115(95)62-328-381(305,306)360-90-31-134(243-65-202-141-148(191)198-63-200-150(141)243)341-109(90)56-322-371(285,286)353-84-25-127(235-17-11-120(189)213-177(235)267)333-101(84)48-314-374(291,292)355-86-27-130(239-40-74(3)159(254)227-181(239)271)339-107(86)54-320-376(295,296)357-88-29-132(241-42-76(5)161(256)229-183(241)273)337-105(88)52-318-369(281,282)350-82-23-125(233-15-9-118(187)211-175(233)265)332-100(82)47-313-368(279,280)349-81-22-124(232-14-8-117(186)210-174(232)264)335-103(81)50-316-378(299,300)362-93-34-137(246-68-205-144-153(246)216-169(194)221-164(144)259)345-113(93)60-326-377(297,298)358-89-30-133(242-43-77(6)162(257)230-184(242)274)338-106(89)53-319-370(283,284)351-83-24-126(234-16-10-119(188)212-176(234)266)336-104(83)51-317-379(301,302)363-94-35-138(247-69-206-145-154(247)217-170(195)222-165(145)260)346-114(94)61-327-382(307,308)361-91-32-135(244-66-203-142-149(192)199-64-201-151(142)244)342-110(91)57-323-383(309,310)365-96-37-140(249-71-208-147-156(249)219-172(197)224-167(147)262)344-112(96)59-325-373(289,290)352-80-21-123(231-13-7-116(185)209-173(231)263)331-99(80)46-312-367(277,278)348-79-20-129(329-97(79)44-250)238-39-73(2)158(253)226-180(238)270/h7-18,38-43,63-71,78-115,122-140,250-251H,19-37,44-62H2,1-6H3,(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H2,185,209,263)(H2,186,210,264)(H2,187,211,265)(H2,188,212,266)(H2,189,213,267)(H2,190,214,268)(H2,191,198,200)(H2,192,199,201)(H,225,252,269)(H,226,253,270)(H,227,254,271)(H,228,255,272)(H,229,256,273)(H,230,257,274)(H3,193,215,220,258)(H3,194,216,221,259)(H3,195,217,222,260)(H3,196,218,223,261)(H3,197,219,224,262)/t78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+/m0/s1","[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate",[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C][C@@H1][Branch3][Ring2][#Branch2][C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring2][#Branch1][#Branch2][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring2][Branch1][=Branch2][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring2][Ring1][Branch1][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring1][S][#C][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring1][=C][#Branch2][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring1][N][=Branch2][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring1][#Branch2][Branch1][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring1][#Branch1][P][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring1][Branch1][S][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring1][Ring1][#C][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][P][#Branch2][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][#C][#Branch1][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][=N][#Branch1][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][O][C][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][Branch2][=C][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][=Branch1][=Branch2][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][Ring2][=Branch2][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch1][#Branch1][O][C@@H1][Ring1][Branch1][C][O][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][O]
23668197,[O-]Cl=O.[Na+],The molecule is an inorganic sodium salt in which chlorite is the counterion. It has a role as an oxidising agent. It is an inorganic sodium salt and a chlorite salt.,40.1,,"InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1",sodium;chlorite,
213031,CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,"The molecule is an aromatic amide resulting from the formal condensation of the carboxy group of 1-methylcyclohexanecarboxylic acid with the amino group of 4-amino-2,3-dichlorophenol. It has a role as an EC 1.14.13.72 (methylsterol monooxygenase) inhibitor, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, a member of phenols, an aromatic amide, a dichlorobenzene and an anilide fungicide.",49.3,4.4,"InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)","N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide",[C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][Cl][Cl]
120282,C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)N,"The molecule is an aromatic amide that is phenazine substituted at C-1 with a carbamoyl group. It is a member of phenazines, an aromatic amide and a monocarboxylic acid amide.",68.9,1.5,"InChI=1S/C13H9N3O/c14-13(17)8-4-3-7-11-12(8)16-10-6-2-1-5-9(10)15-11/h1-7H,(H2,14,17)",phenazine-1-carboxamide,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N]
70678657,C1CN(CC2=CC=CC=C21)/C(=N/O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/N,The molecule is a glucosiduronic acid that is the O-beta-D-glucuronide conjugate of N-hydroxydebrisoquine. It is a glucosiduronic acid and a member of guanidines. It derives from a debrisoquin.,158.0,-0.6,"InChI=1S/C16H21N3O7/c17-16(19-6-5-8-3-1-2-4-9(8)7-19)18-26-15-12(22)10(20)11(21)13(25-15)14(23)24/h1-4,10-13,15,20-22H,5-7H2,(H2,17,18)(H,23,24)/t10-,11-,12+,13-,15-/m0/s1","(2S,3S,4S,5R,6S)-6-[(E)-[amino(3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][/C][=Branch2][Ring1][N][=N][/O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][/N]
91828275,C(CC(=O)[O-])[C@@H](CC(=O)C(=O)[O-])O,The molecule is a 4-hydroxy-2-oxoheptanedioate obtained by deprotonation of both carboxy groups of (S)-4-hydroxy-2-oxoheptanedioic acid; major species at pH 7.3. It is a conjugate base of a (S)-4-hydroxy-2-oxoheptanedioic acid.,118.0,0.1,"InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2/t4-/m0/s1",(4S)-4-hydroxy-2-oxoheptanedioate,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][O]
9294,C[C@@H]([C@@H](C1=CC=CC=C1)O)NC,"The molecule is a phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively. It has a role as a nasal decongestant, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a bacterial metabolite. It is a member of phenylethanolamines and a phenethylamine alkaloid. It is a conjugate base of a (-)-ephedrinium.",32.299,0.9,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1","(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol",[C][C@@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C]
5282075,COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O,"The molecule is a methoxyisoflavone in which the methoxy group is located at position 4' together with three additional hydroxy substituents at positions 2' 5 and 7. It has a role as a plant metabolite and an apoptosis inducer. It is a methoxyisoflavone, a member of 7-hydroxyisoflavones, a member of 2'-hydroxyisoflavones and a member of 4'-methoxyisoflavones.",96.2,2.6,"InChI=1S/C16H12O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-7,17-19H,1H3","5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)chromen-4-one",[C][O][C][=C][C][=Branch2][Ring1][=N][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][O]
440233,C[C@H](CN)OP(=O)(O)O,The molecule is a 1-aminopropan-2-yl phosphate. It is a conjugate acid of a (R)-1-ammoniopropan-2-yl phosphate(1-). It is an enantiomer of a (S)-1-aminopropan-2-yl phosphate.,92.8,-4.3,"InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1",[(2R)-1-aminopropan-2-yl] dihydrogen phosphate,[C][C@H1][Branch1][Ring1][C][N][O][P][=Branch1][C][=O][Branch1][C][O][O]
11657899,COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F,"The molecule is a sulfonamide that is benzenesulfonamide substituted by a trifluoromethyl group at position 2 and a [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of 1,3,5-triazines, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of ureas.",132.0,3.1,"InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)","1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea",[C][O][C][=N][C][=Branch2][Ring2][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
51351777,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)[O-],The molecule is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy group of N(alpha)-acetyl-L-arginine; major species at pH 7.3. It is a conjugate base of a N(alpha)-acetyl-L-arginine.,134.0,-1.0,"InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/p-1/t6-/m0/s1",(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][O-1]
10624721,CC1([C@H]([C@H](CO1)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)OC(=O)/C=C/C5=CC=CC=C5)C,"The molecule is a monohydroxyflavanone that is (2S)-7-hydroxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2 and a cinnamoyloxy group at position 3. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a cinnamate ester, a monohydroxyflavanone and a member of oxolanes.",82.1,4.9,"InChI=1S/C30H28O6/c1-30(2)29(36-26(33)16-13-19-9-5-3-6-10-19)22(18-34-30)27-23(31)15-14-21-24(32)17-25(35-28(21)27)20-11-7-4-8-12-20/h3-16,22,25,29,31H,17-18H2,1-2H3/b16-13+/t22-,25+,29+/m1/s1","[(3S,4S)-4-[(2S)-7-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] (E)-3-phenylprop-2-enoate",[C][C][Branch2][Branch1][Branch2][C@H1][Branch2][Ring2][Branch1][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C]
133019,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CC[C@@H](C4)O)C)N)C,"The molecule is a 3beta-sterol that is cholesterol substituted at position 7 by an amino group. It has a role as an antibacterial agent. It is a cholestanoid, a 3beta-sterol, a primary amino compound and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.",46.2,7.2,"InChI=1S/C27H47NO/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(29)15-19(26)16-24(25)28/h16-18,20-25,29H,6-15,28H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1","(3S,8S,9S,10R,13R,14S,17R)-7-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",[C][C@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C@H1][C@H1][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][N][C]
90657282,C1=C(C(=O)NC(=O)C1=O)O,"The molecule is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by hydroxy groups. A metabolite of the agrochemical, chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a hydroxypyridine, a pyridone and an enol. It is a conjugate acid of a 3,6-dihydroxypyridine-2,5-dione(1-).",83.5,-1.0,"InChI=1S/C5H3NO4/c7-2-1-3(8)5(10)6-4(2)9/h1,7H,(H,6,9,10)","5-hydroxypyridine-2,3,6-trione",[C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][=O][O]
20056425,CCOCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,The molecule is a 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-haloxyfop-etotyl.,66.9,4.7,"InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3/t12-/m1/s1",2-ethoxyethyl (2R)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate,[C][C][O][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][Cl]
10073180,CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O[C@H]5C[C@H]([C@H]([C@@H](O5)C)O)N)O,"The molecule is a carbopolycyclic compound that is (3S)-3-ethyl-6,8-dihydroxy-3,4-dihydrotetraphene-1,7,12(2H)-trione substituted at position 8 by a 3-amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl group. It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a member of phenols, an aminoglycoside, a deoxy hexoside, a carbopolycyclic compound and a member of p-quinones.",136.0,3.2,"InChI=1S/C26H27NO7/c1-3-12-7-13-9-17(29)22-23(20(13)16(28)8-12)25(31)14-5-4-6-18(21(14)26(22)32)34-19-10-15(27)24(30)11(2)33-19/h4-6,9,11-12,15,19,24,29-30H,3,7-8,10,27H2,1-2H3/t11-,12-,15+,19-,24-/m0/s1","(3S)-8-[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-hydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione",[C][C][C@H1][C][C][=C][C][=Branch2][Branch1][Branch1][=C][C][=Branch1][O][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][O][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O][C@H1][C][C@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][N][O]
54711003,C1=NN(C(=O)C(=C1N)Cl)C(=O)/C(=C/C=C/C(=O)O)/O,The molecule is an organochlorine compound and a pyridazinone. It derives from a muconic acid. It is a conjugate acid of a 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-).,133.0,-0.1,"InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/b3-1+,6-2-","(2E,4Z)-6-(4-amino-5-chloro-6-oxopyridazin-1-yl)-5-hydroxy-6-oxohexa-2,4-dienoic acid",[C][=N][N][Branch1][=N][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][Ring1][#Branch1][N][Cl][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][/C][=C][/C][=Branch1][C][=O][O][/O]
5702609,CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O)/C)O)(C)C,The molecule is a 2-trans-abscisic acid with (S)-configuration at the chiral centre. It is a conjugate acid of a (S)-2-trans-abscisate. It is an enantiomer of a (R)-2-trans-abscisic acid.,74.6,1.6,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1","(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid",[C][C][=C][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C@][Ring1][#Branch1][Branch1][=N][/C][=C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O][/C][O][Branch1][C][C][C]
91825629,CCCCCCC(C)CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O,The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxononadecyl group.,63.6,8.4,"InChI=1S/C25H42O4/c1-3-4-5-12-15-21(2)16-13-10-8-6-7-9-11-14-17-22(26)18-24-19-23(27)20-25(28)29-24/h19-21,27H,3-18H2,1-2H3",4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one,[C][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][C][=O][O][Ring1][#Branch1][O]
71297545,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O,"The molecule is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are connected branches consisting of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl via (1->3) and (1->6) linkages respectively. It is an amino sugar, an amino oligosaccharide and a glucosamine oligosaccharide.",700.0,-16.0,"InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49?,50+,51+,52+,53+,54+,55+,56-/m1/s1","N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=N][Ring2][C@@H1][Branch2][N][#C][C@H1][Branch2][N][=Branch2][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][O][=C][C@@H1][Branch2][O][=Branch2][C@H1][Branch2][O][Ring1][O][C@@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][#Branch2][Branch2][C@H1][Branch2][Branch1][N][O][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][Ring2][N][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][C][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][O][C][O][O][O]
5312351,CCCCC/C=C\\CCC(=O)O,The molecule is a decenoic acid having a cis- double bond at position 4. It is a decenoic acid and an omega-6 fatty acid. It is a conjugate acid of a cis-obtusilate.,37.3,3.1,"InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-",(Z)-dec-4-enoic acid,
5365371,CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N,"The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of erucic acid with ammonia. It is commonly used as a slip additive in the plastic manufacturing industry. It has a role as a human metabolite, a rat metabolite, a mammalian metabolite, a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from an erucic acid.",43.1,8.8,"InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-",(Z)-docos-13-enamide,
126456511,CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-octadecenoyloxy]octadecanoic acid.",66.4,15.0,"InChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/p-1/b14-13-",12-[(Z)-octadec-9-enoyl]oxyoctadecanoate,
24779116,CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC,The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are docosanoyl and (11Z)-eicosenoyl respectively. It derives from a docosanoic acid and an (11Z)-icos-11-enoic acid.,111.0,17.9,"InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h21,23,48H,6-20,22,24-47H2,1-5H3/b23-21-/t48-/m1/s1",[(2R)-3-docosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,
15385440,CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O,The molecule is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin.,208.0,,"InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1","[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate",[C][C][=Branch1][C][=O][O][C][C@@H1][C@H1][Branch2][Branch1][=Branch2][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring2][#C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][S][C][=C][Branch2][Ring1][#Branch2][C][=C][Ring1][=Branch1][O+1][=C][Ring1][#Branch2][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][O][O][O][O][O][O][O]
25200933,C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)[O-])O)O)O)O)O,The molecule is trianion of UDP-6-sulfoquinovose arising from deprotonation of diphosphate and sulfonate OH groups; major species at pH 7.3. It derives from a quinovose. It is a conjugate base of an UDP-6-sulfoquinovose.,343.0,-7.9,"InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1","[(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonate",[C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C@@H1][Branch2][Branch1][N][C@@H1][Branch2][Branch1][#Branch1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][O][O][O]
12228,CN=C=O,The molecule is the isocyanate that is methane modified by a single isocyanato substituent. It has a role as an apoptosis inducer and an allergen.,29.4,1.1,InChI=1S/C2H3NO/c1-3-2-4/h1H3,methylimino(oxo)methane,[C][N][=C][=O]
56927956,C1=CC=C2C(C3=C(C(C2=C1)O)C(=CC(=C3N)S(=O)(=O)[O-])NC4=CC(=C(C=C4)S(=O)(=O)[O-])NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)[O-])Cl)O,"The molecule is the organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5 quinol form.",338.0,2.3,"InChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3","1-amino-4-[3-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfonatoanilino]-9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonate",[C][=C][C][=C][C][Branch2][#Branch1][=Branch2][C][=C][Branch1][O][C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][=Branch1][P][=C][C][=Branch1][Branch1][=C][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][C][=C][C][=Branch1][S][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][N][C][=N][C][=Branch2][Ring1][O][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][Cl][O]
74989,C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O,"The molecule is a naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has a role as an antimalarial, an antifungal agent, an EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and an EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor. It is a member of monochlorobenzenes and a hydroxy-1,4-naphthoquinone.",54.4,5.2,"InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2","3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione",[C][C][C][Branch1][P][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=O][O]
160453,C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O)O,The molecule is a glutamic acid derivative that is L-glutamic acid in which the two hydrogens on the amino group are substituted by a phthaloyl group. It is a member of phthalimides and a L-glutamic acid derivative. It derives from a phthalimide.,112.0,0.4,"InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/t9-/m0/s1","(2S)-2-(1,3-dioxoisoindol-2-yl)pentanedioic acid",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
50900596,CCO[C@H]1[C@]23CCC[C@@]([C@@H]2CC(=O)C4=CC(=C(C=C34)O)C(C)C)(CO1)C,"The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether, a tetracyclic diterpenoid and a cyclic terpene ketone.",55.8,4.2,"InChI=1S/C22H30O4/c1-5-25-20-22-8-6-7-21(4,12-26-20)19(22)11-18(24)15-9-14(13(2)3)17(23)10-16(15)22/h9-10,13,19-20,23H,5-8,11-12H2,1-4H3/t19-,20+,21+,22-/m0/s1","(1R,10S,11S,14R)-14-ethoxy-4-hydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-8-one",[C][C][O][C@H1][C@][C][C][C][C@@][Branch2][Ring1][=N][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][#C][Ring1][=Branch1][O][C][Branch1][C][C][C][Branch1][=Branch1][C][O][Ring2][Ring1][=Branch1][C]
115254,CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,The molecule is pantetheine 4'-phosphate with D (R) configuration at the 2' position. It has a role as a prosthetic group. It is a conjugate acid of a D-pantetheine 4'-phosphate(2-).,146.0,-2.1,"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1","[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate",[C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][O]
16069997,CC/C=C\\C[C@H]1C(=C/C=C\\CCCCCCCC(=O)[O-])O1,"The molecule is an unsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a 9,11,15-octadecatrienoate. It is a conjugate base of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid.",52.7,5.7,"InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14?/t16-/m0/s1",(Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate,
56927836,CC(C)CCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O,"The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methylpentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.",306.0,0.8,"InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/b15-13+/t22-,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1","(E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enamide",[C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][N][C@H1][Branch2][=Branch1][#Branch1][C@H1][Branch2][Ring1][S][O][C@H1][Ring1][=Branch1][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][O][O][O][O][O]
16498,CC(C)C1=C(C(=CC=C1)O)O,The molecule is a member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group.,40.5,2.3,"InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3","3-propan-2-ylbenzene-1,2-diol",[C][C][Branch1][C][C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][O]
53477667,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@H]5[C@H]([C@H]([C@H]6[C@H](O5)COC(O6)(C)C(=O)[O-])O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is an organophosphate oxoanion that is the tetra-anion of 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and both of the carboxy groups; major species at pH 7.3. It is a conjugate base of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.",553.0,9.9,"InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1","(4aR,6S,7S,8R,8aS)-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[oxido-[oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate",
5352001,COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC,"The molecule is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4' have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including Tanacetum microphyllum. It has a role as an anti-inflammatory agent, an antimycobacterial drug, an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a kaempferol.",85.2,2.5,"InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3","5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O][O][C]
90659817,C[C@H]([C@H](C(=O)N(CCC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN(C=O)[O-])N)[O-])NC(=O)[C@@H](CCCN(C=O)[O-])N)O,The molecule is a hydroxamic acid anion obtained by deprotonation of the three hydroxamic acid groups of coelichelin. It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of a coelichelin.,298.0,-6.8,"InChI=1S/C21H36N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/q-3/t13-,14-,15-,16+,17-/m1/s1","(2S)-2-[[(2R)-2-amino-5-[formyl(oxido)amino]pentanoyl]amino]-5-[[(2R,3R)-2-[[(2R)-2-amino-5-[formyl(oxido)amino]pentanoyl]amino]-3-hydroxybutanoyl]-oxidoamino]pentanoic acid",[C][C@H1][Branch2][Branch1][=N][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][C][N][Branch1][Ring1][C][=O][O-1][N][O-1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][C][N][Branch1][Ring1][C][=O][O-1][N][O]
25201322,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)[O-])[NH3+])CO)O)O,The molecule is zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine.,196.0,-5.0,"InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1","(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-azaniumyl-4-oxobutanoate",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Ring2][O][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][C][O][O][O]
25200643,C[NH2+]CCCC(=O)C1=CN=CC=C1,"The molecule is an organic cation that is the conjugate acid of pseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudooxynicotine.",46.6,0.3,"InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1",methyl-(4-oxo-4-pyridin-3-ylbutyl)azanium,[C][NH2+1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1]
9547072,CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O,"The molecule is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.",128.0,2.5,"InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-",[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate,
7420,C1=CC(=CC(=C1)O)C(=O)O,"The molecule is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.",57.5,1.5,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",3-hydroxybenzoic acid,[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O]
15341631,C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)C(C)C,"The molecule is a 3-oxo Delta(4)-steroid that is campest-4-en-3-one bearing an additional 22S-hydroxy substituent. It is a 22-hydroxy steroid, a 3-oxo-Delta(4) steroid and a brassinosteroid. It derives from a hydride of a campestane.",37.3,7.4,"InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24+,25+,26+,27+,28-/m1/s1","(8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",[C][C@H1][Branch2][Ring2][N][C][C@@H1][Branch2][Ring2][=Branch1][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C][O][C][Branch1][C][C][C]
129011055,C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OC)C)NC=O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OCCCCCN)O)O)O)NC=O,The molecule is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a trisaccharide derivative.,230.0,-3.0,"InChI=1S/C26H47N3O13/c1-12-15(28-10-30)17(32)23(26(39-12)41-22-16(29-11-31)13(2)38-24(36-4)20(22)35)42-25-19(34)18(33)21(14(3)40-25)37-9-7-5-6-8-27/h10-26,32-35H,5-9,27H2,1-4H3,(H,28,30)(H,29,31)/t12-,13-,14-,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25-,26-/m1/s1","N-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-(5-aminopentoxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3S,4S,5R,6R)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl]formamide",[C][C@@H1][C@H1][Branch2][=Branch1][Ring1][C@@H1][Branch2][Branch1][=C][C@@H1][Branch2][Ring1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][#C][C@H1][Branch1][O][O][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C][C][N][C][=O][O][C@@H1][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][C][C][C][C][N][O][O][O][N][C][=O]
71581194,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.",400.0,1.3,"InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
3476,CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C,"The molecule is a sulfonamide, a N-acylurea and a N-sulfonylurea. It has a role as a hypoglycemic agent and an insulin secretagogue.",133.0,3.9,"InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)",4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide,[C][C][C][=C][Branch2][Branch1][C][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C]
24778624,CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,"The molecule is a phosphatidylcholine 32:2 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine 32:2 and a tetradecanoate ester. It derives from a linoleic acid.",111.0,11.8,"InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/b16-14-,20-19-/t38-/m1/s1","[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
44602469,C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)OS(=O)(=O)[O-],"The molecule is the conjugate base of genistin 4',6''-disulfate. It derives from a genistein 7-O-beta-D-glucoside. It is a conjugate base of a genistin 4',6''-disulfate.",275.0,-0.8,"InChI=1S/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/p-2/t15-,18-,19+,20-,21-/m1/s1","[4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] sulfate",[C][=C][C][=Branch2][Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][C@H1][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
5242254,C(=N)=[Se],The molecule is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of a selenocyanic acid.,23.8,,InChI=1S/CHNSe/c2-1-3/h2H,,[C][=Branch1][C][=N][=Se]
56955919,CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-],The molecule is a singly-charged S-alkyl thiosulfate anion obtained by deprotonation of one of the two thiosulfate OH grous of thiosultap. It is a conjugate base of a thiosultap. It is a conjugate acid of a thiosultap(2-).,182.0,-3.4,"InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-1",2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane,[C][N][Branch1][C][C][C][Branch1][O][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
57339249,[H+].CC1=NC=C(N1CCO)[N+](=O)[O-],The molecule is an organic cation resulting from the addition of a proton to metronidazole. It is a conjugate acid of a metronidazole.,83.9,,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/p+1",hydron;2-(2-methyl-5-nitroimidazol-1-yl)ethanol,[H+1].[C][C][=N][C][=C][Branch1][#Branch1][N][Ring1][Branch1][C][C][O][N+1][=Branch1][C][=O][O-1]
195870,C(=O)(O)OP(=O)(O)O,"The molecule is an acyclic mixed acid anhydride formed by condensation of phosphoric acid with carbonic acid. It is an acyclic mixed acid anhydride, an organic phosphate and a one-carbon compound. It is a conjugate acid of a carboxyphosphate(2-).",104.0,-1.4,"InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)",phosphono hydrogen carbonate,[C][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
2090,CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N,The molecule is an amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge. It has a role as an antibacterial agent.,178.0,4.3,"InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)",1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine,[C][C][C][C][C][Branch1][Ring1][C][C][C][N][=C][Branch1][C][N][N][C][=Branch2][Ring1][=N][=N][C][C][C][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][N][=N][C][C][Branch1][Ring1][C][C][C][C][C][C][N][N]
54503904,C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](C#N)C(C)(C)C,"The molecule is the stereoisomer of 2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide obtained by formal condensation of the carboxy group of (S)-2-cyano-3,3-dimethylbutanoic acid with the amino group of (R)-1-(2,4-dichlorophenyl)ethylamine. It is an enantiomer of a (1R,2R)-diclocymet.",52.9,4.3,"InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12+/m1/s1","(2S)-2-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide",[C][C@H1][Branch1][#C][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C]
5327035,CC1=C(C=C(C(=C1C)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O,"The molecule is a polyprenylhydroquinone that is 2,3-dimethylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a member of hydroquinones and a polyprenylhydroquinone.",40.5,8.8,"InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h11,13,15,17,19,29-30H,8-10,12,14,16,18H2,1-7H3/b21-13+,22-15+,23-17+","2,3-dimethyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol",
53957446,CC1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,"The molecule is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl-1,2,4-triazine, a 2'-deoxyribonucleoside 5'-monophosphate and a nucleoside monophosphate analogue. It derives from a 6-azathymine.",158.0,-2.9,"InChI=1S/C9H14N3O8P/c1-4-8(14)10-9(15)12(11-4)7-2-5(13)6(20-7)3-19-21(16,17)18/h5-7,13H,2-3H2,1H3,(H,10,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1","[(2R,3S,5R)-3-hydroxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl dihydrogen phosphate",[C][C][=N][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
40490662,CCCCC/C=C\\C/C=C\\C[C@H]1[C@H](O1)C/C=C\\CCCC(=O)O,"The molecule is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has a role as a human xenobiotic metabolite, a marine xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a conjugate acid of an (8R,9S)-EET(1-). It is an enantiomer of an (8S,9R)-EET.",49.8,5.4,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/t18-,19+/m0/s1","(Z)-7-[(2R,3S)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid",
70698075,CC1=CC(=O)O[C@@H]1[C@]2(C[C@@H]3[C@@]4([C@@H]2[C@H]([C@@H]([C@@H]([C@@H]4[C@H](C(=O)O3)O)CO)O)O)C)C,"The molecule is a quassinoid isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a quassinoid, a butenolide, a tetrol and an organic heterotricyclic compound.",134.0,-0.1,"InChI=1S/C19H26O8/c1-7-4-10(21)27-16(7)18(2)5-9-19(3)11(13(23)17(25)26-9)8(6-20)12(22)14(24)15(18)19/h4,8-9,11-16,20,22-24H,5-6H2,1-3H3/t8-,9-,11-,12-,13-,14+,15-,16+,18+,19+/m1/s1","(1R,2S,4R,7R,8S,9S,10R,11R,12S)-7,10,11-trihydroxy-9-(hydroxymethyl)-2,12-dimethyl-2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecan-6-one",[C][C][=C][C][=Branch1][C][=O][O][C@@H1][Ring1][=Branch1][C@][Branch2][Ring2][Branch2][C][C@@H1][C@@][Branch2][Ring1][P][C@@H1][Ring1][Branch1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][#C][C@@H1][Ring1][=Branch1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][O][O][C][O][O][O][C][C]
70164,COC1=CC(=CC(=C1O)OC)C(=O)OC,"The molecule is a benzoate ester obtained by the formal condensation of carboxy group of syringic acid with methanol. It has a role as a plant metabolite. It is a benzoate ester, a dimethoxybenzene and a member of phenols. It derives from a syringic acid.",65.0,1.4,"InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3","methyl 4-hydroxy-3,5-dimethoxybenzoate",[C][O][C][=C][C][=Branch1][O][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][C][=Branch1][C][=O][O][C]
51651466,CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-],"The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate.",52.7,6.0,"InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m0/s1","(4Z,7Z,10Z,13Z,16Z)-18-[(2R,3S)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoate",
53297328,CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O,"The molecule is a lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and an Aspergillus metabolite. It is a heterodetic cyclic peptide and a lipopeptide.",411.0,1.5,"InChI=1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1","N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Branch2][#Branch2][C@H1][Branch2][Branch2][Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch2][#Branch1][#Branch2][C@H1][Branch2][#Branch1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch2][Ring1][#Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][N][C][Ring2][Ring1][S][=O][C@@H1][Branch1][C][C][O][O][C@@H1][Branch1][S][C@H1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][O][C][O][O][O]
306131,CC(C)(C)C(C(=O)O)N,The molecule is a glycine derivative that is glycine with a tertiary butyl group at position 2. It has a role as a metabolite.,63.3,-1.8,"InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)","2-amino-3,3-dimethylbutanoic acid",[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
24798705,CC1=CC(=O)CC(C1(/C=C/C(=C\\C(=O)[O-])/C)O)(C)C,The molecule is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids. It is a conjugate base of a member of abscisic acids.,77.4,2.3,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-","(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate",
70697965,C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)OC)O,"The molecule is a polycyclic cage that is the methyl ester derivative of platencin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A1.",133.0,2.5,"InChI=1S/C25H29NO7/c1-13-12-25-9-6-18(28)24(2,17(25)10-14(13)11-19(25)29)8-7-20(30)26-21-16(27)5-4-15(22(21)31)23(32)33-3/h4-6,9,14,17,19,27,29,31H,1,7-8,10-12H2,2-3H3,(H,26,30)/t14-,17+,19-,24+,25+/m1/s1","methyl 2,4-dihydroxy-3-[3-[(1R,5S,6R,8R,11R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoate",[C][C@@][Branch2][Ring1][=Branch2][C@@H1][C][C@@H1][C][C@H1][Branch1][P][C@][Ring1][=Branch1][Branch1][=Branch1][C][C][Ring1][=Branch1][=C][C][=C][C][Ring1][=N][=O][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][S][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][O]
135398696,C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)O,"The molecule is an aromatic amide obtained by formal condensation of the carboxy group of phenylacetic acid with the exocyclic amino group of 4-(5-amino-6-benzylpyrazin-2-yl)phenol. It has a role as a member of oxidized luciferins. It is a member of pyrazines, a member of phenols and an aromatic amide. It derives from a Renilla luciferin. It is a conjugate acid of an oxidized Renilla luciferin(1-).",75.1,4.2,"InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)",N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-phenylacetamide,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=N][C][=Branch2][Ring1][Ring2][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]
56936054,CCCCCC/C=C\\CCCCCCCC(=O)N,The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia. It has a role as a fungal metabolite and a human metabolite. It derives from a palmitoleic acid.,43.1,5.5,"InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H2,17,18)/b8-7-",(Z)-hexadec-9-enamide,
54580211,COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,"The molecule is a glycosyloxyflavone that is 3-O-methylquercetin attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a 3',4',5,7-tetrahydroxy-3-methoxyflavone.",275.0,-1.1,"InChI=1S/C28H32O17/c1-40-26-20(35)17-12(32)5-10(41-27-23(38)21(36)18(33)15(7-29)44-27)6-14(17)42-25(26)9-2-3-13(11(31)4-9)43-28-24(39)22(37)19(34)16(8-30)45-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28-/m1/s1","5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",[C][O][C][=C][Branch2][Ring2][=Branch2][O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][=C][C][=Branch2][Ring1][=C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
6610292,C[C@@H]1[C@@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O,The molecule is l-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group. It is a lactam and a S-substituted L-cysteine.,178.0,-0.3,"InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1","(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid",[C][C@@H1][C@@H1][Branch2][Ring2][Branch2][C@][Branch1][=Branch1][N][C][Ring1][Branch1][=O][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][O]
45266570,CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is an acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isobutyryl-CoA.",400.0,-4.9,"InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
72190300,CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O,"The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 5-hydroxystearic acid. It has a role as a human metabolite, an anti-inflammatory agent and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 5-PAHSA(1-).",63.6,14.4,"InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)",5-hexadecanoyloxyoctadecanoic acid,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
119058179,C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,"The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It has a role as a mouse metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-).",248.0,3.5,"InChI=1S/C38H67N2O11PS/c1-22(26-10-11-27-32-28(20-30(43)38(26,27)6)37(5)14-12-25(41)18-24(37)19-29(32)42)8-7-9-23(2)35(47)53-17-16-39-31(44)13-15-40-34(46)33(45)36(3,4)21-51-52(48,49)50/h22-30,32-33,41-43,45H,7-21H2,1-6H3,(H,39,44)(H,40,46)(H2,48,49,50)/t22-,23?,24+,25-,26-,27+,28+,29-,30+,32+,33+,37+,38-/m1/s1","S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] (6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanethioate",[C][C@H1][Branch2][Ring2][P][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][P][C@H1][Branch2][Ring1][N][C][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][C][C][C@H1][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][O][O][C]
57339313,C1[C@H](O[C@H]([C@H]([C@H]1O)O)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O)CO)O)O)CO,"The molecule is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the non-reducing end is dehydroxylated at C-4.",248.0,-5.4,"InChI=1S/C18H32O15/c19-2-5-1-6(22)9(23)17(29-5)33-15-13(27)11(25)8(4-21)31-18(15)32-14-12(26)10(24)7(3-20)30-16(14)28/h5-28H,1-4H2/t5-,6-,7+,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-/m0/s1","(2R,3S,4S,5S,6R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol",[C][C@H1][Branch2][Branch1][#Branch1][O][C@H1][Branch1][=Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@H1][C@H1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][O][C][O][O][O][C][O]
135926623,C[C@@H](C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O,The molecule is the trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine. It is a carboxylic acid trianion and an organophosphate oxoanion. It is a conjugate base of a L-lactyl-2-diphospho-5'-guanosine.,283.0,-3.6,"InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/p-3/t4-,5+,7+,8+,11+/m0/s1","(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxypropanoate",[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][O][O]
3080627,C([C@@H]([C@@H](CO)O)O)C(=O)CO,"The molecule is a deoxyketohexose that is keto-D-fructose that is lacking the hydroxy group at position 3. A metabolite of 3-deoxyglucosone, a dicarbonyl sugar synthesised through the Maillard reaction. It is a hexanone, an alpha-hydroxy ketone, a deoxyketohexose and a beta-hydroxy ketone.",98.0,-2.7,"InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h5-8,10-11H,1-3H2/t5-,6+/m0/s1","(4S,5R)-1,4,5,6-tetrahydroxyhexan-2-one",[C][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][C][=Branch1][C][=O][C][O]
6862,C1=CC=C2C(=C1)C=CC=C2CC(=O)O,The molecule is a naphthylacetic acid substituted by a carboxymethyl group at position 1. It has a role as a synthetic auxin.,37.3,2.7,"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",2-naphthalen-1-ylacetic acid,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O]
90659076,C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)[O-])O)C)C,"The molecule is a steroid acid anion that is the conjugate base of 4alpha-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3beta-hydroxy steroid and a 4-carboxyzymosterol(1-).",60.4,7.9,"InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1","(3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate",[C][C@H1][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=C][C][C][C][=C][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#C][C][C][C@@H1][Branch1][=Branch2][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][O][C][C]
126843503,C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)OP(=O)(O)O,The molecule is an arabinonic acid derivative that is L-arabinonic acid carrying a single phospho substituent at position 5. It is a phospho sugar and an arabinonic acid derivative. It derives from a L-arabinonic acid. It is a conjugate acid of a 5-phospho-L-arabinonate(3-).,165.0,-3.8,"InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4+/m0/s1","(2R,3S,4S)-2,3,4-trihydroxy-5-phosphonooxypentanoic acid",[C][Branch2][Ring1][C][C@@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
443992,CC(=O)N[C@@H](CCCC(=O)O)C(=O)O,The molecule is an N-acetyl-L-amino acid consisting of L-2-aminoadipic acid carrying an N-acetyl substituent. It has a role as a human metabolite. It is a conjugate acid of a N-acetyl-L-2-aminoadipate(2-).,104.0,-0.6,"InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1",(2S)-2-acetamidohexanedioic acid,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
135398664,C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)O,"The molecule is a member of phenols and an imidazopyrazine. It has a role as a luciferin. It derives from a hydride of an imidazo[1,2-a]pyrazine.",70.6,5.9,"InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,30-31H,15-16H2","2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][Branch2][Ring2][Branch1][N][C][=C][Branch2][Ring1][Ring2][N][=C][Branch1][#Branch1][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
92136105,CC(C)CCCCCCCCCC/C=C\\C(=O)O,"The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-pentadecenoic acid in which one of the hydrogens at position 14 has been replaced by a methyl group. It is a monounsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a long-chain fatty acid.",37.3,6.7,"InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h12,14-15H,3-11,13H2,1-2H3,(H,17,18)/b14-12-",(Z)-14-methylpentadec-2-enoic acid,
44263840,C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C#C/C=C\\C#C[C@@]\\3([C@@H](C(=O)C(=C2/C3=C\\CSSSC)NC(=O)OC)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O[C@H]6C[C@@H]([C@H](CO6)NC(C)C)OC)O)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC)O,"The molecule is a naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage. It has a role as an antineoplastic agent and an alkylating agent.",428.0,3.2,"InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31-,36+,37+,38-,39+,42+,43+,44+,45+,47-,49-,50+,52-,53-,54-,57+,59-/m1/s1","[(2S,3R,4S,6S)-3-hydroxy-6-[[(2R,5Z,9R,10S,13E)-9-hydroxy-2-[(2R,3R,4S,5S,6R)-4-hydroxy-5-[[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate",
23519621,C[C@@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O,"The molecule is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (S)-configuration. It is the inactive optical enantiomer of (R)-lisofylline, an anti-inflammatory agent. It is an enantiomer of a (R)-lisofylline.",78.7,0.7,"InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m0/s1","1-[(5S)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione",[C][C@@H1][Branch2][Ring1][N][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][Branch1][C][Ring1][O][=O][C][O]
71581225,CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O,The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.,110.0,15.5,"InChI=1S/C42H85NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-40(46)42(48)43-38(36-44)41(47)39(45)34-31-28-25-23-22-24-27-30-33-37(2)3/h37-41,44-47H,4-36H2,1-3H3,(H,43,48)/t38-,39+,40?,41-/m0/s1","2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]pentacosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O][O]
24779323,CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine where the alkyl and the acyl groups at position 1 and 2 are octadecyl and palmitoyl respectively. It derives from a 1-O-octadecyl-sn-glycero-3-phosphocholine and a hexadecanoic acid.,94.1,14.9,"InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1",[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
10047486,C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/C[C@@H](C[C@@H](/C=C/C3=O)O)CO)\\C)C=C1C)CC(C)C,"The molecule is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a cytochalasin, a macrocycle and an organic heterotricyclic compound.",86.6,2.7,"InChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6+,15-10+/t17-,18+,19+,20-,21+,23+,25-/m1/s1","(1S,3E,5S,7S,9E,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione",
6992031,CCCC[NH+]1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C,The molecule is the (R)-(+)-enantiomer of bupivacaine(1+). It is a conjugate acid of a dextrobupivacaine. It is an enantiomer of a levobupivacaine(1+).,33.5,3.4,"InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m1/s1","(2R)-1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide",[C][C][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][C][C]
11106,CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N,"The molecule is a member of the class of phenazines carrying methyl, amino and dimethylamino substituents at positions 2, 3 and 7 respectively. The free base of neutral red, which acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It is a member of phenazines, a tertiary amino compound, a primary amino compound and an aromatic amine. It is a conjugate base of a neutral red(1+).",55.0,2.4,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3","8-N,8-N,3-trimethylphenazine-2,8-diamine",[C][C][=C][C][=N][C][=C][Branch1][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=N][C][=C][Ring1][P][N]
49791961,C1=C(OC(=C1C(=O)[O-])CC(=O)[O-])[O-],"The molecule is trianion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid arising from deprotonation of the two carboxy groups as well as removal of the acidic proton at C2; major species at pH 7.3. It is a conjugate base of a 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid.",117.0,1.9,"InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,10H,2H2,(H,8,9)(H,11,12)/p-3",2-(carboxylatomethyl)-5-oxidofuran-3-carboxylate,[C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][=Branch2][=C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][O-1]
91850734,C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O,The molecule is a glucotriose consisting of three beta-D-gluopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-cellobiose.,269.0,-6.3,"InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16-,17+,18+/m1/s1","(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][Branch1][S][C@@H1][C@H1][Branch2][Branch1][#Branch2][C@@H1][Branch2][Branch1][Branch1][C@H1][Branch2][Ring2][S][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][=N][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][O][O][O][O][O]
71581011,CCCCCCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z)-eicosenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z)-eicosenoyl-CoA.",400.0,2.6,"InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b12-11-/t30-,34-,35-,36+,40-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(Z)-icos-11-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",
17969016,CC1=C(C=CC(=C1O)O)[N+](=O)[O-],The molecule is a nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 5 and 6. It is a member of catechols and a nitrotoluene.,86.3,1.4,"InChI=1S/C7H7NO4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3","3-methyl-4-nitrobenzene-1,2-diol",[C][C][=C][Branch1][O][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][N+1][=Branch1][C][=O][O-1]
3955344,C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)[O-].[Na+],"The molecule is an organic sodium salt having 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate as the counterion. It is commonly used to stain embryo skeletons in cleared whole mounts, usually of small mammals. It has a role as a histological dye. It is an organic sodium salt and an organosulfonate salt. It contains a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.",140.0,,"InChI=1S/C14H8O7S.Na/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;/h1-5,17-18H,(H,19,20,21);/q;+1/p-1","sodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][S][=C][Branch1][N][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][N][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Na+1]
135567331,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)CO)O)OP(=O)(O)O)O)N,"The molecule is a (2'->5')-dinucleotide comprising guanosine and adenosine connected by a 2'->5' linkage and with a phosphate group at the 3'-terminus. It is a (2'->5')-dinucleotide, an adenyl ribonucleotide and a guanyl ribonucleotide. It is a conjugate acid of a Gp[2'-5']Ap[3'](3-).",357.0,-6.4,"InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)12(43-45(35,36)37)7(42-18)2-40-46(38,39)44-13-10(32)6(1-31)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1","[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate",[C][=N][C][=Branch2][#Branch1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][C@@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][=Branch1][O][C@H1][Ring1][Branch1][N][C][=N][C][=C][Ring1][Branch1][N][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][N][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][N]
69310,CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC,The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by capric (decanoic) acid. It is a triglyceride and a decanoate ester.,78.9,12.2,"InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3","2,3-di(decanoyloxy)propyl decanoate",[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][S][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C]
25273632,C1=CC(=C(C(=C1)Cl)CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl,"The molecule is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of isoconazole. It is a conjugate base of a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole.",27.0,5.3,"InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m1/s1","1-[(2S)-2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole",[C][=C][C][=Branch2][Ring2][=Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][O][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl]
71768071,C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C\\CC/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C,"The molecule is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.",62.0,6.0,"InChI=1S/C32H38N2O2/c1-20-10-5-8-15-29(35)32-25(12-9-11-21(2)16-20)17-22(3)23(4)30(32)28(34-31(32)36)18-24-19-33-27-14-7-6-13-26(24)27/h6-9,12-17,19,21,23,25,28,30,33H,5,10-11,18H2,1-4H3,(H,34,36)/b12-9+,15-8-,20-16+/t21-,23+,25-,28-,30-,32+/m0/s1","(1S,3Z,7E,9S,11E,13S,16S,17R,18S)-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione",
71297718,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O,The molecule is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc undecasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino oligosaccharide and a glucosamine oligosaccharide.,1010.0,-22.9,"InChI=1S/C85H142N4O62/c1-18-39(103)49(113)57(121)78(129-18)143-64-32(14-96)138-75(37(88-23(6)100)67(64)146-81-60(124)52(116)43(107)26(8-90)133-81)149-70-54(118)45(109)28(10-92)135-83(70)128-17-34-47(111)69(148-84-71(55(119)46(110)29(11-93)136-84)150-76-38(89-24(7)101)68(147-82-61(125)53(117)44(108)27(9-91)134-82)65(33(15-97)139-76)144-79-58(122)50(114)40(104)19(2)130-79)72(151-77-56(120)42(106)25(102)16-127-77)85(140-34)141-62-30(12-94)137-74(35(48(62)112)86-21(4)98)142-63-31(13-95)132-73(126)36(87-22(5)99)66(63)145-80-59(123)51(115)41(105)20(3)131-80/h18-20,25-85,90-97,102-126H,8-17H2,1-7H3,(H,86,98)(H,87,99)(H,88,100)(H,89,101)/t18-,19-,20-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73?,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-/m0/s1","N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C@H1][C@H1][Branch3][Ring1][Ring2][=Branch1][C@H1][Branch3][Ring1][Ring1][S][C@@H1][Branch3][Ring1][Ring1][#Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch3][Ring1][C][O][O][C@H1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][O][C@H1][C@H1][Branch2][#C][N][C@@H1][Branch2][#C][#Branch1][C@H1][Branch2][=C][P][O][C@@H1][Ring1][=Branch1][O][C][C@@H1][C@H1][Branch2][=C][Branch1][C@@H1][Branch2][Branch2][=Branch1][C@@H1][Branch2][=Branch1][S][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=Branch1][C][O][C@H1][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C@@H1][C@H1][Branch2][Ring2][=Branch2][O][C][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][=Branch2][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][C@H1][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch2][Branch1][O][C@H1][Branch2][Ring1][P][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][O][O][C][O][O][O][O]
52937073,CCCC1COC(=O)CCN1CCC,"The molecule is an oxazinane that is 1,4-oxazepane substituted by propyl groups at positions 3 and 4 and an oxo group at position 7. It is isolated from the endophytic fungus Microdiplodia species. It has a role as a metabolite.",29.5,2.1,"InChI=1S/C11H21NO2/c1-3-5-10-9-14-11(13)6-8-12(10)7-4-2/h10H,3-9H2,1-2H3","3,4-dipropyl-1,4-oxazepan-7-one",[C][C][C][C][C][O][C][=Branch1][C][=O][C][C][N][Ring1][Branch2][C][C][C]
16656807,C1=CC(=C(C=C1C(=O)CSC#N)O)O,"The molecule is a member of the class of thiocyanates that is 3,4-dihydroxyacetophenone in which one of the methyl hydrogens has been replaced by the sulfur of a cyanosulfanediyl (-SC#N) group. It has been found to induce the expression of the endoplasmic reticulum chaperone protein GRP78 (78 kDa glucose-regulated protein, BiP, a highly conserved member of the 70 kDa heat shock protein family) leading to an attenuation of the unfolded protein response. It protects neuronal cells and retinal cells from endoplasmic reticulum (ER)-stress induced cell death. It is a member of thiocyanates, an aromatic ketone and a member of catechols.",107.0,1.6,"InChI=1S/C9H7NO3S/c10-5-14-4-9(13)6-1-2-7(11)8(12)3-6/h1-3,11-12H,4H2","[2-(3,4-dihydroxyphenyl)-2-oxoethyl] thiocyanate",[C][=C][C][=Branch1][P][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][#N][O][O]
11953816,CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,"The molecule is an O-acyl-L-carnitine in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor, a human metabolite and a mouse metabolite. It is an O-palmitoylcarnitine and a saturated fatty acyl-L-carnitine. It derives from a hexadecanoic acid.",66.4,7.7,"InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1",(3R)-3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
11459958,C1=CC(=CC=C1[C@H]2[C@@H](OC3=C(C2=O)C=CC(=C3)O)O)O,"The molecule is a hydroxyisoflavanones that is isoflavanone bearing hydroxy groups at the 2, 7 and 4' positions, with R and S configurations at C-2 and C-3 respectively.",87.0,1.8,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1","(2R,3S)-2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one",[C][=C][C][=Branch2][Ring1][=C][=C][C][=C][Ring1][=Branch1][C@H1][C@@H1][Branch2][Ring1][Ring1][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][O][O]
131953079,CN(C1=CC=C(C2=NON=C12)[N+](=O)[O-])[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)C(=O)NCCC(=O)O,"The molecule is a tetrapeptide comprising in sequence an alpha-aspartyl residue, two lysyl residues and a beta-alanyl residue, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety, while the epsilon nitrogen of the lysyl(II) residue carries a biotin moiety. It is used a peptide probe, with the biotin moiety finding application in immunoassays. It has a role as a peptide probe and a peptide allergen.",371.0,-3.0,"InChI=1S/C36H53N11O12S/c1-46(23-12-13-24(47(57)58)32-31(23)44-59-45-32)25(18-29(51)52)35(55)41-21(8-4-6-15-37)34(54)40-20(33(53)39-17-14-28(49)50)9-5-7-16-38-27(48)11-3-2-10-26-30-22(19-60-26)42-36(56)43-30/h12-13,20-22,25-26,30H,2-11,14-19,37H2,1H3,(H,38,48)(H,39,53)(H,40,54)(H,41,55)(H,49,50)(H,51,52)(H2,42,43,56)/t20-,21-,22?,25-,26?,30?/m0/s1","(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-(2-carboxyethylamino)-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid",[C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Branch1][Branch1][C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O]
24779559,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,The molecule is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as stearoyl (octadecanoyl). It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphate and a phosphatidic acid 36:2. It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-).,119.0,13.5,"InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/b14-12-,20-18-/t37-/m1/s1","[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] octadecanoate",
71464606,C(C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N,"The molecule is a tetrapeptide composed of L-arginine, L-asparagine, L-glutamine, and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-asparagine and a L-glutamine.",366.0,-8.8,"InChI=1S/C21H40N12O7/c22-10(3-1-7-29-20(25)26)16(36)33-13(9-15(24)35)18(38)31-11(5-6-14(23)34)17(37)32-12(19(39)40)4-2-8-30-21(27)28/h10-13H,1-9,22H2,(H2,23,34)(H2,24,35)(H,31,38)(H,32,37)(H,33,36)(H,39,40)(H4,25,26,29)(H4,27,28,30)/t10-,11-,12-,13-/m0/s1",(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid,[C][Branch2][Branch1][#Branch2][C][C@@H1][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][C][=Branch1][C][=O][O][N][C][N][=C][Branch1][C][N][N]
91666414,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O,"The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl; major species at pH 7.3. It is a conjugate base of a N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine.",128.0,3.3,"InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-22-23-34-36(32,33)35-25-26(30)24-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,29-30H,2,5,8,11,14,17,20-25H2,1H3,(H,28,31)(H,32,33)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1","[(2R)-2,3-dihydroxypropyl] 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl phosphate",
2859799,CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)OC)C,"The molecule is a member of the class of thioureas that is 3,4-dihydropyrimidine-2(1H)-thione substituted by a 3-methoxyphenyl group at position 4, a methyl group at position 6 and a ethoxycarbonyl group at position 5. It is a pyrimidinecarboxylate ester, an aromatic ether, a member of thioureas and an ethyl ester.",91.7,2.0,"InChI=1S/C15H18N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-6-5-7-11(8-10)19-3/h5-8,13H,4H2,1-3H3,(H2,16,17,21)","ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][C]
86289844,C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC[C@H](CC(=O)O)O)O)O,"The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#10 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#10 and a (3R)-3,9-dihydroxynonanoic acid. It is a conjugate acid of a bhos#10(1-).",116.0,0.3,"InChI=1S/C15H28O7/c1-10-12(17)9-13(18)15(22-10)21-7-5-3-2-4-6-11(16)8-14(19)20/h10-13,15-18H,2-9H2,1H3,(H,19,20)/t10-,11+,12+,13+,15+/m0/s1","(3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid",[C][C@H1][C@@H1][Branch2][Ring1][=C][C][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][C][C][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O][O]
11570897,C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O,"The molecule is a glycosyloxyflavone that is 6-hydroxyluteolin attached to a beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from Globularia cordifolia and Globularia alypum, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative, a tetrahydroxyflavone and a glycosyloxyflavone. It derives from a luteolin.",286.0,-1.4,"InChI=1S/C27H30O17/c28-6-15-19(34)22(37)23(38)26(42-15)44-25-20(35)16(7-29)43-27(24(25)39)41-14-5-13-17(21(36)18(14)33)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23-,24-,25+,26+,27-/m1/s1","7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one",[C][=C][C][=Branch2][=Branch1][P][=C][Branch2][=Branch1][N][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Branch1][N][C][=Branch2][Branch1][#Branch1][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O]
33637,CC1=CC=CC=C1OC,"The molecule is a monomethoxybenzene that is o-cresol in which phenolic hydroxy group has been converted to the corresponding methyl ether. A 'green' solvent (b.p. 171 ℃) and food flavour ingredient, it is found in mastic oils, virgin olive oils and frankincense. It has a role as a polar aprotic solvent and a flavouring agent. It is a monomethoxybenzene, a volatile organic compound and a member of toluenes. It derives from an o-cresol.",9.2,2.7,"InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3",1-methoxy-2-methylbenzene,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
50900595,CCO[C@H]1[C@]23CCC[C@@]([C@@H]2CCC4=CC(=C(C=C34)O)C(C)C)(CO1)C,"The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.",38.7,5.3,"InChI=1S/C22H32O3/c1-5-24-20-22-10-6-9-21(4,13-25-20)19(22)8-7-15-11-16(14(2)3)18(23)12-17(15)22/h11-12,14,19-20,23H,5-10,13H2,1-4H3/t19-,20+,21+,22-/m0/s1","(1R,10S,11S,14R)-14-ethoxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol",[C][C][O][C@H1][C@][C][C][C][C@@][Branch2][Ring1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][O][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][Branch1][=Branch1][C][O][Ring2][Ring1][Branch1][C]
708857,CN1CCCN=C1/C=C/C2=CC=CS2,"The molecule is a carboxamidine that is 1,4,5,6-tetrahydropyrimidine that is substituted at position 1 by a methyl group and at position 2 by an (E)-2-(2-thienyl)vinyl group. It is used, particularly as the embonate [4,4'-methylenebis(3-hydroxy-2-naphthoate)] salt, as an anthelmintic that is effective against intestinal nematodes including threadworms, roundworms and hookworms, and is included in the WHO 'Model List of Essential Medicines'. It has a role as an antinematodal drug. It is a member of thiophenes, a carboxamidine and a member of 1,4,5,6-tetrahydropyrimidines.",43.8,1.6,"InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+","1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine",[C][N][C][C][C][N][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][S][Ring1][Branch1]
6422,C(=O)(C(F)(F)F)O,The molecule is a monocarboxylic acid that is the trifluoro derivative of acetic acid. It has a role as a reagent and a human xenobiotic metabolite. It derives from an acetic acid. It is a conjugate acid of a trifluoroacetate.,37.3,0.9,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)","2,2,2-trifluoroacetic acid",[C][=Branch1][C][=O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O]
34633,CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4,"The molecule is a phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group. It has a role as an anti-arrhythmia drug. It is a member of phenothiazines, a member of morpholines and a carbamate ester.",96.4,3.0,"InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)",ethyl N-[10-(3-morpholin-4-ylpropanoyl)phenothiazin-2-yl]carbamate,[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1]
135340,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and acetyl respectively. It derives from an acetic acid and an octadecanoic acid.",111.0,7.2,"InChI=1S/C28H56NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)34-24-27(37-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h27H,6-25H2,1-5H3/t27-/m1/s1",[(2R)-2-acetyloxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C]
25018459,C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC(=O)N)C(C)C)CC5=CN=CN5)CC(=O)N)CC6=CC=CC=C6)O,"The molecule is a homodetic cyclic peptide composed of L-asparaginyl, L-phenylalanyl, L-prolyl, L-threonyl, L-histidyl and L-valyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.",379.0,-0.9,"InChI=1S/C51H67N13O12/c1-27(2)41-48(73)59-35(24-40(53)67)45(70)60-36(21-30-14-8-5-9-15-30)50(75)64-19-11-17-38(64)51(76)63-18-10-16-37(63)47(72)62-42(28(3)65)49(74)58-32(20-29-12-6-4-7-13-29)43(68)57-34(23-39(52)66)44(69)56-33(46(71)61-41)22-31-25-54-26-55-31/h4-9,12-15,25-28,32-38,41-42,65H,10-11,16-24H2,1-3H3,(H2,52,66)(H2,53,67)(H,54,55)(H,56,69)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72)/t28-,32+,33+,34+,35+,36+,37+,38+,41+,42+/m1/s1","2-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-[(1R)-1-hydroxyethyl]-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide",[C][C@H1][Branch2][=Branch2][P][C@H1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][=C][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch1][#C][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][=C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][S][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
72551570,CCCCCC/C=C\\CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxyicosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxyicosenoyl-CoA(4-).",409.0,1.6,"InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-30,34-36,40,49,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b10-9-/t29-,30-,34-,35-,36+,40-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z,3R)-3-hydroxyicos-13-enethioate",
5459852,C[S+](CCC(=O)C(=O)[O-])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,"The molecule is a sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It is a sulfonium betaine and a carboxylic acid anion. It derives from a 4-methylthio-2-oxobutanoate. It is a conjugate base of a S-adenosyl-4-methylthio-2-oxobutanoic acid.",178.0,-0.2,"InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1","4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]-2-oxobutanoate",[C][S+1][Branch1][N][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O]
3202,CC[N+](C)(C)C1=CC(=CC=C1)O,"The molecule is a quaternary ammonium ion that is N-ethyl-N,N-dimethylanilinium in which one of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium ion and a member of phenols.",20.2,1.8,"InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1",ethyl-(3-hydroxyphenyl)-dimethylazanium,[C][C][N+1][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][O]
11751458,C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC[C@]([C@H]2CC5=CC(=O)C=C(C5=O)OC)(C)O)COC4=O)C,"The molecule is a diterpenoid that is 15,17-epoxypodocarpan-15-one substituted by a hydroxy group at position 13, methyl groups at positions 8 and 13 and a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 14 (the 13alpha,14beta stereoisomer). Isolated from the marine sponge Petrosia corticata, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diterpenoid, a meroterpenoid, a gamma-lactone, an enol ether, a tertiary alcohol and a member of p-quinones.",89.9,4.0,"InChI=1S/C27H36O6/c1-24-10-6-20-25(2)8-5-9-27(20,15-33-23(25)30)19(24)7-11-26(3,31)21(24)13-16-12-17(28)14-18(32-4)22(16)29/h12,14,19-21,31H,5-11,13,15H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1","2-[[(1S,2S,5S,6S,7R,10R,11S)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione",[C][C@@][C][C][C@H1][C@@][Branch2][Branch1][C][C][C][C][C@@][Ring1][=Branch1][Branch2][Ring2][C][C@H1][Ring1][#Branch2][C][C][C@][Branch2][Ring1][Branch1][C@H1][Ring1][=C][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C][Branch1][C][C][O][C][O][C][Ring2][Ring1][#Branch2][=O][C]
70678949,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CCCCCCCCC(C)CCCCCCCC,"The molecule is a phosphatidylinositol dimannoside having the phosphatidyl moiety (with acyl groups palmitoyl and tuberculostearoyl at the 1- and 2-positions respectively) at the 1-position, and with two single mannosyl residues at the 2- and 6-positions of the inositol ring. It derives from a hexadecanoic acid and a tuberculostearic acid.",368.0,8.4,"InChI=1S/C56H105O23P/c1-4-6-8-10-12-13-14-15-16-17-18-23-27-31-41(59)72-35-38(74-42(60)32-28-24-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2)36-73-80(70,71)79-54-52(77-55-50(68)45(63)43(61)39(33-57)75-55)48(66)47(65)49(67)53(54)78-56-51(69)46(64)44(62)40(34-58)76-56/h37-40,43-58,61-69H,4-36H2,1-3H3,(H,70,71)/t37?,38?,39-,40-,43-,44-,45+,46+,47?,48-,49+,50+,51+,52-,53-,54?,55-,56-/m1/s1","[1-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropan-2-yl] 10-methyloctadecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][=Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring2][C][Branch2][Ring1][#C][C@H1][Branch2][Ring1][#Branch2][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][C@@H1][C@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C]
40490684,CCCCC/C=C\\C[C@H]([C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O)O,"The molecule is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate.",80.6,5.1,"InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10-/t18-,19-/m1/s1","(5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosa-5,8,14-trienoate",
72551537,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-).",409.0,6.8,"InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-46,50-52,56,65,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t45-,46-,50-,51-,52+,56-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriaconta-18,21,24,27,30,33-hexaenethioate",
25201337,CCCCCC(=O)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3[O-])O)O,The molecule is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid. It is a conjugate base of a norsolorinate(1-).,138.0,4.9,"InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-2","2-hexanoyl-3,6-dihydroxy-9,10-dioxoanthracene-1,8-diolate",[C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O-1][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=Branch2][=O][C][=C][Branch1][=Branch1][C][=C][Ring1][Branch2][O-1][O][O]
91847929,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O,The molecule is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-xylopyranoside. It derives from a beta-D-xylose and a beta-D-glucose.,169.0,-4.7,"InChI=1S/C11H20O10/c12-1-4-9(6(15)7(16)10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7-,8-,9-,10-,11+/m1/s1","(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,4-triol",[C][C@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][=C][O][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][O][O][O]
129320424,CC(C)CCCCC(=O)C1[C@@H](COC1=O)COP(=O)(O)O,"The molecule is a butan-4-olide that is (5-oxooxolan-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is a monoalkyl phosphate, a butan-4-olide and a beta-ketoester. It is a conjugate acid of a [(3S)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl phosphate(2-).",110.0,1.0,"InChI=1S/C13H23O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9-10,12H,3-8H2,1-2H3,(H2,16,17,18)/t10-,12?/m0/s1",[(3S)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl dihydrogen phosphate,[C][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][C][C@@H1][Branch1][#Branch1][C][O][C][Ring1][Branch1][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
71627193,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA.",400.0,5.7,"InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",
10129879,[39K],"The molecule is the stable isotope of potassium with relative atomic mass 38.963707, 93.3 atom percent natural abundance and nuclear spin 3/2.",0.0,,InChI=1S/K/i1+0,potassium-39,[39K]
8421,COC1=C(C=C(C=C1)CCN)OC,"The molecule is an aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family. It has a role as a plant metabolite and an allergen. It is a phenylethylamine, an aromatic ether and an alkaloid. It derives from a hydride of a 2-phenylethylamine.",44.5,0.8,"InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3","2-(3,4-dimethoxyphenyl)ethanamine",[C][O][C][=C][Branch1][N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][O][C]
135563735,C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2(C(=O)C4=C(C=CC(=C41)I)O)O)O)[O-])C(=O)N)[NH+](C)C)O,The molecule is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxyiodtetracycline; major species at pH 7.3. It is a member of tetracyclines and an an 11a-hydroxytetracyline zwitterion. It derives from an iodtetracycline(1-).,203.0,0.6,"InChI=1S/C22H23IN2O9/c1-20(32)10-6-7-14(25(2)3)15(27)12(18(24)30)17(29)21(7,33)19(31)22(10,34)16(28)11-9(26)5-4-8(23)13(11)20/h4-5,7,10,14,26,29,32-34H,6H2,1-3H3,(H2,24,30)/t7-,10+,14-,20-,21+,22?/m0/s1","(4S,4aS,5aR,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-7-iodo-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate",[C][C@@][Branch2][=Branch1][=Branch1][C@H1][C][C@H1][C@@H1][Branch2][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch2][Ring2][=N][=C][Branch2][Ring2][Branch2][C@][Ring1][#Branch1][Branch2][Ring1][P][C][=Branch1][C][=O][C][Ring1][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][I][O][O][O][O-1][C][=Branch1][C][=O][N][NH1+1][Branch1][C][C][C][O]
86289542,C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C,The molecule is a cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of Delta(4)-dafachronic acid. It derives from a Delta(4)-dafachronic acid. It is a conjugate acid of a Delta(4)-dafachronoyl-CoA(4-).,406.0,1.6,"InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanethioate",[C][C@H1][Branch2][Branch2][Ring1][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C]
40473161,CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)CCCCCCC(=O)[O-])O,"The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin D1.",97.7,4.0,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-/m0/s1","7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoate",[C][C][C][C][C][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][C@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][C][Ring1][Branch1][=O][O][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O]
24848269,CC(C)(C)[NH2+]C[C@@H](COC1=CC=CC2=C1CCCC2=O)O,The molecule is an organic cation obtained by protonation of the secondary amino function of levobunolol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a levobunolol.,63.1,2.4,"InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/t12-/m0/s1","tert-butyl-[(2S)-2-hydroxy-3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]azanium",[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@@H1][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=O][O]
21604869,C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O,"The molecule is dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADH.",323.0,-5.9,"InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate",[C][C][=C][N][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch2][Branch1][S][C@@H1][Branch2][Branch1][O][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][O][O]
5319013,CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C,"The molecule is a hydroxyisoflavone which is isoflavone substituted by hydroxy groups at positions 7 and 6', methoxy groups at positions 2' and 4' and a prenyl group at position 3'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.",85.2,4.3,"InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3","7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one",[C][C][=Branch2][Ring2][N][=C][C][C][=C][Branch2][Ring2][Ring1][C][=C][Branch2][Ring1][=N][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=C][O][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][O][O][C][C]
90657815,CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(C)OC)O)/C)/C)/C)C,The molecule is a carotenoid ether that is spheroidene substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spheroidene.,29.5,13.5,"InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32,40,42H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+","(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-ol",
25137933,CC(=O)[C@H]([C@@H](C(=O)COP(=O)(O)O)O)O,"The molecule is a ketohexose monophosphate having keto groups at the 2- and 5-positions, hydroxy groups at the 3- and 4-positions and the phosphate group at the 6-position. It is a conjugate acid of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-).",141.0,-3.3,"InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/t5-,6-/m1/s1","[(3S,4S)-3,4-dihydroxy-2,5-dioxohexyl] dihydrogen phosphate",[C][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
11870411,CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O,The molecule is a quaternary ammonium ion resulting from the protonation of the amino group of aclacinomycin T. The major species at pH 7.3. It is a conjugate acid of an aclacinomycin T and an aclacinomycin T zwitterion.,164.0,3.1,"InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/p+1/t13-,17-,19-,20-,24-,25+,30+/m0/s1","[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-dimethylazanium",[C][C][C@][Branch2][=Branch1][Branch2][C][C@@H1][Branch2][Ring2][=N][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=C][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O][O][O][C@H1][C][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][NH1+1][Branch1][C][C][C][O]
6452296,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C,"The molecule is a dicarboxylic acid monoester that is the hydrogen succinate ester of 6beta-hydroxyprogesterone. It is a dicarboxylic acid monoester, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid ester and a hemisuccinate. It derives from a 6beta-hydroxyprogesterone and a succinic acid.",97.7,2.6,"InChI=1S/C25H34O6/c1-14(26)17-4-5-18-16-13-21(31-23(30)7-6-22(28)29)20-12-15(27)8-10-25(20,3)19(16)9-11-24(17,18)2/h12,16-19,21H,4-11,13H2,1-3H3,(H,28,29)/t16-,17+,18-,19-,21+,24+,25+/m0/s1","4-[[(6R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4-oxobutanoic acid",[C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring2][Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C@H1][Branch1][#C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C]
86290149,C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C,The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25S)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a (2S)-2-methylacyl-CoA(4-). It is a conjugate base of a (25S)-3-oxocholest-4-en-26-oyl-CoA.,417.0,1.3,"InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate",[C][C@H1][Branch2][Branch2][Ring1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C]
1286902,CCC1=CC2=C(C(=C1O)CN3CCCCC3)OC=C(C2=O)C4=NC5=CC=CC=C5S4,"The molecule is a chromone that is 3-(1,3-benzothiazol-2-yl)-8-(1-piperidinylmethyl)chromen-4-one bearing additional ethyl and hydroxy substituents at positions 6 and 7 respectively. It has a role as an antineoplastic agent and an EC 6.3.2.19 (ubiquitin--protein ligase) inhibitor. It is a member of benzothiazoles, a member of chromones, a member of piperidines and a member of phenols.",90.9,4.8,"InChI=1S/C24H24N2O3S/c1-2-15-12-16-22(28)18(24-25-19-8-4-5-9-20(19)30-24)14-29-23(16)17(21(15)27)13-26-10-6-3-7-11-26/h4-5,8-9,12,14,27H,2-3,6-7,10-11,13H2,1H3","3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one",[C][C][C][=C][C][=C][Branch1][P][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][O][C][=C][Branch1][Branch1][C][Ring1][S][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
56927987,CC[NH3+].CC(C)(C)C(=O)[O-],The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of pivalic acid and ethylamine. It contains an ethylaminium and a pivalate.,67.8,,"InChI=1S/C5H10O2.C2H7N/c1-5(2,3)4(6)7;1-2-3/h1-3H3,(H,6,7);2-3H2,1H3","2,2-dimethylpropanoate;ethylazanium",[C][C][NH3+1].[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1]
24906329,CCCCCCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctadecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-hydroxyoctadecanoic acid. It is a conjugate acid of a 3-hydroxyoctadecanoyl-CoA(4-).",409.0,1.4,"InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxyoctadecanethioate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][#Branch1][=N][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O]
118987321,CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O,The molecule is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.,108.0,14.7,"InChI=1S/C44H89N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(48)45-42(40-52-53(49,50)51-39-38-46(4,5)6)43(47)36-33-30-27-25-24-26-29-32-35-41(3)8-2/h33,36,41-43,47H,7-32,34-35,37-40H2,1-6H3,(H-,45,48,49,50)/b36-33+/t41?,42-,43+/m0/s1","[(E,2S,3R)-2-(docosanoylamino)-3-hydroxy-14-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][P][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C][O]
122391246,C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)OC,"The molecule is a pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic ketone, a secondary alcohol and a methyl ester. It derives from a hydride of an ursane.",63.6,6.2,"InChI=1S/C31H48O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-22,24-25,33H,10-17H2,1-8H3/t18-,19+,21-,22+,24-,25+,28-,29-,30+,31+/m0/s1","methyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate",[C][C@H1][C@@H1][Branch2][Branch1][N][C][C@@H1][Branch2][Branch1][=Branch1][C@][Branch2][Ring2][P][C@H1][Ring1][=Branch1][C][=C][C][C@@H1][C@][Branch2][Ring2][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C@@H1][Ring1][#Branch1][C][C][C@][Ring1][O][Branch1][N][C@@][Ring1][#C][Branch1][=Branch1][C][C][Ring2][Ring1][Ring1][C][C][Branch1][C][C][C][C][C][O][C][=Branch1][C][=O][O][C]
71296143,C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)[O-])O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O,The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and 7-hydroxy groups of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) It is a conjugate base of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside).,476.0,-4.2,"InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,53-55,60-69H,13-17H2,(H,56,57)/p-1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1","3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoate",[C][C@H1][Branch2][O][Branch1][C@@H1][Branch2][#Branch2][S][C@H1][Branch2][#Branch2][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][=Branch2][=C][C@@H1][Branch2][=Branch2][=Branch2][C@H1][Branch2][=Branch1][=N][O][C@H1][Ring1][=Branch1][O][C][=C][Branch2][Branch1][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][Ring1][#Branch1][=C][Ring1][O][O][C@H1][C@@H1][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1][O][O][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O][O]
23676771,CC(CC(=O)[O-])O.[Na+],The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 3-hydroxybutyric acid by a sodium ion. It has a role as a human metabolite. It contains a 3-hydroxybutyrate.,60.4,,"InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1",sodium;3-hydroxybutanoate,[C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O].[Na+1]
45480634,C[N+]1(CCC(CC1)[Si](C)(C)C2=CC=CC=C2)[O-],"The molecule is a piperidine N-oxide having a dimethylphenylsilyl substituent at the 4-position. It has a role as an epitope. It is a piperidine N-oxide, an organosilicon compound and a tertiary amine oxide.",18.1,,"InChI=1S/C14H23NOSi/c1-15(16)11-9-14(10-12-15)17(2,3)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3",dimethyl-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-phenylsilane,[C][N+1][Branch2][Ring1][=Branch2][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Si][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O-1]
20848909,C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)[O-])N)N,The molecule is a L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of L-kynurenine. It has a role as a human metabolite. It is a kynureninate and a L-alpha-amino acid anion. It is a conjugate base of a L-kynurenine.,109.0,-1.4,"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/p-1/t8-/m0/s1",(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoate,[C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][N]
45266584,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)O)O,The molecule is tetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 4-coumaroyl-CoA.,421.0,-4.2,"InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/b8-5+/t19-,23-,24-,25+,29-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
86289418,C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)[O-],"The molecule is the carbohydrate acid derivative anion formed by proton loss from the carboxy group of alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone.",225.0,-2.6,"InChI=1S/C19H28O14/c1-2-3-29-18(16(26)27)4-8(21)13(25)15(33-18)11-7-30-19(17(28)31-11)5-9(22)12(24)14(32-19)10(23)6-20/h2,8-15,20-25H,1,3-7H2,(H,26,27)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1","(2R,4R,5R,6S)-6-[(3R,6R,8R,9R,10R)-8-[(1R)-1,2-dihydroxyethyl]-9,10-dihydroxy-5-oxo-1,4,7-trioxaspiro[5.5]undecan-3-yl]-4,5-dihydroxy-2-prop-2-enoxyoxane-2-carboxylate",[C][=C][C][O][C@@][Branch2][Branch1][=Branch1][C][C@H1][Branch2][Ring2][S][C@H1][Branch2][Ring2][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][C][O][C@@][Branch2][Ring1][=Branch1][C][C@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][C][=Branch1][C][=O][O][Ring2][Ring1][C][O][O][C][=Branch1][C][=O][O-1]
86289508,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)OC)OC,"The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a member of tetracenequinones, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.",214.0,0.4,"InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(37)44-7)46-29-24(43-6)23(42-5)22(41-4)12(2)45-29)8-14-20(21(18)33)27(36)30(38)17(32)10-16(40-3)26(35)31(30,39)25(14)34/h8-10,12,22-24,26,29,33,35,38-39H,1-7H3/t12-,22-,23+,24+,26+,29-,30+,31+/m0/s1","methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-7H-tetracene-2-carboxylate",[C][C@H1][C@@H1][Branch2][#Branch1][Ring1][C@H1][Branch2][=Branch1][=N][C@H1][Branch2][=Branch1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][P][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C@@][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][S][C@H1][Branch1][N][C@@][Ring1][#Branch1][Branch1][=Branch1][C][Ring2][Ring1][=Branch1][=O][O][O][O][C][O][O][C][O][C][O][C]
11966204,CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-hex-2-enoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a trans-hex-2-enoyl-CoA(4-).",389.0,-3.8,"InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22+,26-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-hex-2-enethioate",[C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
91855200,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)CO)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O,The molecule is an amino pentasaccharide that is D-mannopyranose in which the hydroxy group at positions 2 and 4 have been converted to the beta-D-galactopyranosyl-(1->4)-2-acetamido-alpha-D-glucopyranoside and the beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranoside respectively. It is an amino pentasaccharide and a member of acetamides.,445.0,-10.6,"InChI=1S/C34H58N2O26/c1-8(42)35-15-19(46)26(60-33-23(50)21(48)17(44)10(3-37)55-33)13(6-40)57-31(15)59-28-12(5-39)54-30(53)29(25(28)52)62-32-16(36-9(2)43)20(47)27(14(7-41)58-32)61-34-24(51)22(49)18(45)11(4-38)56-34/h10-34,37-41,44-53H,3-7H2,1-2H3,(H,35,42)(H,36,43)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-,28-,29+,30?,31+,32-,33+,34+/m1/s1","N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch2][N][C@@H1][Branch2][#Branch1][C][C@H1][Branch2][=Branch1][N][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][S][O][C][Branch2][Branch1][#Branch2][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C@@H1][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring2][C][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
52951404,CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OCC5=CC4)OC)C)C)(C)C)C,"The molecule is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-deoxoscalarin.",44.8,6.4,"InChI=1S/C28H44O4/c1-17(29)32-22-15-21-26(4)13-8-12-25(2,3)19(26)11-14-27(21,5)20-10-9-18-16-31-24(30-7)23(18)28(20,22)6/h9,19-24H,8,10-16H2,1-7H3/t19-,20-,21+,22+,23+,24+,26-,27-,28+/m0/s1","[(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate",[C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][C@][Branch2][Ring2][=C][C][C][C][C][Branch2][Ring2][Ring1][C@@H1][Ring1][=Branch1][C][C][C@][Ring1][#Branch2][Branch2][Ring1][#Branch1][C@H1][C@][Ring1][=C][Branch1][S][C@H1][C@@H1][Branch1][#Branch2][O][C][C][Ring1][Branch1][=C][C][Ring1][=Branch2][O][C][C][C][Branch1][C][C][C][C]
13185,C(CCCCCCC(=O)O)CCCCCC(=O)O,"The molecule is an alpha,omega-dicarboxylic acid that is tetradecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a human metabolite. It is a conjugate acid of a tetradecanedioate(2-). It derives from a hydride of a tetradecane.",74.6,4.3,"InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)",tetradecanedioic acid,[C][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][=Branch1][C][=O][O]
56965901,CC(C)C(=O)NC1=NC=C(S1)C2=CC(=NN2C3=C(C=CC=C3Cl)Cl)C(F)F,"The molecule is a member of the class of pyrazoles that is 1-(2,6-dichlorophenyl)-1H-pyrazole which is substituted by a difluoromethyl group at position 3 and by a 2-(isobutyrylamino)-1,3-thiazol-5-yl group at position 5. It is a a potent cell-permeable inhibitor of LIM kinase 1 and 2. It has a role as a LIM kinase inhibitor. It is a member of pyrazoles, a member of 1,3-thiazoles, a dichlorobenzene, an organofluorine compound and a secondary carboxamide.",88.0,5.1,"InChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26)","N-[5-[2-(2,6-dichlorophenyl)-5-(difluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methylpropanamide",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=Branch1][P][=N][N][Ring1][Branch1][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][Cl][C][Branch1][C][F][F]
131708333,C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O,"The molecule is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is a heparin decasaccharide, an amino decasaccharide and an oligosaccharide sulfate.",1630.0,-27.0,"InChI=1S/C60H95N5O92S14/c66-7-1-8(46(77)78)136-57(29(7)154-168(118,119)120)142-31-10(3-131-164(106,107)108)138-53(16(20(31)68)63-160(94,95)96)147-36-26(74)40(156-170(124,125)126)59(152-43(36)48(81)82)144-33-12(5-133-166(112,113)114)140-55(18(22(33)70)65-162(100,101)102)149-38-28(76)41(157-171(127,128)129)60(153-45(38)50(85)86)145-34-13(6-134-167(115,116)117)139-54(17(23(34)71)64-161(97,98)99)148-37-27(75)39(155-169(121,122)123)58(151-44(37)49(83)84)143-32-11(4-132-165(109,110)111)137-52(15(21(32)69)62-159(91,92)93)146-35-24(72)25(73)56(150-42(35)47(79)80)141-30-9(2-130-163(103,104)105)135-51(87)14(19(30)67)61-158(88,89)90/h1,7,9-45,51-76,87H,2-6H2,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)/t7-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,51-,52+,53+,54+,55+,56+,57-,58+,59+,60+/m0/s1","(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid",[C][=C][Branch3][Ring1][=Branch1][Ring2][O][C@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch3][Ring1][Ring1][#C][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch3][Ring1][C][Ring1][C@H1][Branch2][P][=Branch1][C@@H1][Branch1][#Branch2][O][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][#C][#Branch2][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch2][=N][#C][C@H1][Branch2][=N][C][C@@H1][Branch1][#Branch2][O][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][O][=Branch1][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch2][=Branch2][O][C@H1][Branch2][Branch2][=C][C@@H1][Branch1][#Branch2][O][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][#Branch1][C][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][C@@H1][Branch2][Branch1][#Branch1][C@H1][Branch2][Branch1][C][C@@H1][Branch1][#Branch2][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][C@H1][Branch2][Ring1][=Branch1][O][C@@H1][Branch1][P][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
15689656,COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC,"The molecule is a monosaccharide derivative that is (R)-isoflavan substituted by a hydroxy group substituted at position 2', methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 7 respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of hydroxyisoflavans, a methoxyisoflavan and a monosaccharide derivative. It derives from a hydride of a (R)-isoflavan.",147.0,1.1,"InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12-,17+,19+,20-,21+,23+/m0/s1","(2S,3R,4S,5S,6R)-2-[[(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",[C][O][C][=C][Branch2][Branch1][#Branch1][C][=Branch2][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][C][C][=C][Branch2][Ring1][#C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C][Ring2][Ring1][=Branch1][O][O][C]
5193,CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C,"The molecule is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups. It has a role as an anaesthesia adjuvant, a GABA modulator and a sedative. It derives from a barbituric acid. It is a conjugate acid of a secobarbital (1-).",75.3,2.0,"InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)","5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",[C][C][C][C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][C][=C]
3474,C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl,"The molecule is a carboxylic ester that is 2,3-dihydroxypropyl anthranilate in which the amino group is substituted by a 7-chloroquinolin-4-yl group. A non-steroidal anti-inflammatory drug, glafenine and its hydrochloride salt were used for the relief of all types of pain, but high incidence of anaphylactic reactions resulted in their withdrawal from the market. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an inhibitor. It is an organochlorine compound, a secondary amino compound, a glycol, a carboxylic ester and an aminoquinoline. It derives from a glycerol and an anthranilic acid.",91.7,3.5,"InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)","2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate",[C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][O][O][N][C][=C][C][=C][C][=Branch1][#Branch2][=C][C][Ring1][=Branch1][=N][C][=C][Ring1][#Branch2][Cl]
183138,CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)OC)O)O,"The molecule is a flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5 and 2', a methoxy group at position 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavanone, a monomethoxyflavanone, a flavanone glycoside and a monosaccharide derivative.",175.0,1.3,"InChI=1S/C24H28O11/c1-9-18(28)17-14(27)7-15(12-6-11(32-3)4-5-13(12)26)33-23(17)10(2)22(9)35-24-21(31)20(30)19(29)16(8-25)34-24/h4-6,15-16,19-21,24-26,28-31H,7-8H2,1-3H3/t15-,16+,19+,20-,21+,24-/m0/s1","(2S)-5-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one",[C][C][=C][Branch2][Branch1][=N][C][=C][Branch2][Ring1][#C][C][=Branch2][Ring1][#Branch2][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][O][C@@H1][Branch1][#Branch1][C][C][Ring2][Ring1][Branch1][=O][C][=C][Branch1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][O]
56655568,CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]([C@H]2[C@@H]3[C@H]([C@@H]([C@@H]([C@]4([C@@H]3[C@H](O2)C[C@]1(C)O)CO4)OC(=O)C)OC(=O)C)C(C)C)(C)OC(=O)C,"The molecule is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle, an oxacycle and a tetradecanoate ester. It derives from a tetradecanoic acid.",147.0,8.0,"InChI=1S/C40H66O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-31(44)50-30-21-22-39(8,51-28(6)43)36-33-32(25(2)3)35(47-26(4)41)37(48-27(5)42)40(24-46-40)34(33)29(49-36)23-38(30,7)45/h25,29-30,32-37,45H,9-24H2,1-8H3/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39-,40-/m1/s1","[(1R,2R,3R,4S,5S,6S,7S,8R,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-10,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] tetradecanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch2][Branch1][=Branch2][C@H1][C@@H1][C@H1][Branch2][Ring2][=C][C@@H1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#Branch2][C@][Branch2][Ring1][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch2][C][C@][Ring1][#C][Branch1][C][C][O][C][O][Ring1][#Branch2][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C]
13917464,CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as caproyl (hexanoyl). It is a 1-O-acyl-sn-glycero-3-phosphocholine, a hexanoate ester and a lysophosphatidylcholine 6:0.",105.0,0.1,"InChI=1S/C14H30NO7P/c1-5-6-7-8-14(17)20-11-13(16)12-22-23(18,19)21-10-9-15(2,3)4/h13,16H,5-12H2,1-4H3/t13-/m1/s1",[(2R)-3-hexanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,[C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O]
102212,CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O,The molecule is a methyluridine that consists of uridine bearing a single methyl substituent located at position O-2' on the ribose ring.,108.0,-1.4,"InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1","1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione",[C][O][C@@H1][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][P][O][C@H1][Ring1][Branch1][N][C][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][O]
10197842,C[S+](C)CC[C@@H](C(=O)[O-])N,The molecule is a sulfonium betaine that is a conjugate base of S-methyl-L-methionine obtained by the deprotonation of the carboxy group. It is a sulfonium betaine and a methyl-L-methionine. It derives from a L-methioninate. It is a conjugate base of a S-methyl-L-methionine.,67.2,-1.7,"InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/t5-/m0/s1",(2S)-2-amino-4-dimethylsulfoniobutanoate,[C][S+1][Branch1][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N]
135563649,CC[C@H](C)[C@H]1C(=O)OC2N1C3=C(C4=C2C=C(C=C4O)C)C(=O)C5=C(C3=O)C(=CC=C5)O,"The molecule is a organic heteropentacyclic compound that is 1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine which carries oxo groups at positions 2, 8 and 13, methyl group at position 5, hydroxy groups at positions 7 and 12, and a (2R)-butan-2-yl group at position 1. It is a mixture of epimers at the hemiaminal carbon (position 3a). It is a jadomycin, an organic heteropentacyclic compound, a member of p-quinones and a polyphenol.",104.0,4.7,"InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23?/m0/s1","(3S)-3-[(2S)-butan-2-yl]-11,19-dihydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione",[C][C][C@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][O][C][N][Ring1][=Branch1][C][=C][Branch1][#C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#C][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O]
440097,C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(C=O)O,The molecule is a streptomycin phosphate having the phosphate group placed at the 3''-position. It is a conjugate base of a streptomycin 3''-phosphate(1+).,383.0,-11.4,"InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1","[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate",[C][C@H1][C@@][Branch2][=Branch1][=N][C@H1][Branch2][Ring2][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][Branch1][O][C@@H1][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch2][Ring1][C][C@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][N][=C][Branch1][C][N][N][O][N][=C][Branch1][C][N][N][O][C@H1][C@H1][Branch2][Ring1][=Branch2][C@@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][P][=Branch1][C][=O][Branch1][C][O][O][N][C][Branch1][Ring1][C][=O][O]
135495951,C(=NO)C=NO,The molecule is an aldoxime obtained by formal condensation of glyoxal with two molar equivalents of hydroxylamine. It derives from a glyoxal.,65.2,0.1,"InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H",N-(2-hydroxyiminoethylidene)hydroxylamine,[C][=Branch1][Ring1][=N][O][C][=N][O]
14896,CC1(C2CCC(=C)C1C2)C,The molecule is an isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. It has a role as a plant metabolite.,0.0,3.1,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane",[C][C][Branch1][=C][C][C][C][C][=Branch1][C][=C][C][Ring1][#Branch1][C][Ring1][#Branch1][C]
13891595,C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N,"The molecule is a tripeptide composed of L-alanine, L-aspartic acid, and glycine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a glycine.",159.0,-4.8,"InChI=1S/C9H15N3O6/c1-4(10)8(17)12-5(2-6(13)14)9(18)11-3-7(15)16/h4-5H,2-3,10H2,1H3,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/t4-,5-/m0/s1",(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid,[C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][N]
448949,C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=CC(=C4)Br)O)N=O,"The molecule is a member of the class of biindoles that is indirubin substituted at position 6 by a bromo group and in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a ketoxime, an organobromine compound, a member of oxindoles and a biindole.",81.2,3.9,"InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18-19,21H",6-bromo-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch2][=C][Branch1][Ring2][N][Ring1][=Branch1][C][=C][Branch1][#C][N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Br][O][N][=O]
92122,COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O,"The molecule is an organic heterotetracyclic compound that is alpha-peltatin in which the phenolic hydroxy group of the 4-hydroxy-3,5-dimethoxyphenyl substitutent had been converted into the corresponding methyl ether. It has a role as an antineoplastic agent and a plant metabolite. It is a furonaphthodioxole, a lignan, a member of phenols, a gamma-lactone and an organic heterotetracyclic compound. It derives from an alpha-peltatin.",92.7,2.9,"InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1","(5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one",[C][O][C][=C][C][=Branch1][N][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][C@H1][C@@H1][C@@H1][Branch2][Ring1][=Branch1][C][C][=C][Branch1][S][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][O][Ring1][#Branch1][O][C][O][C][Ring1][S][=O]
15942884,C([C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N)O)C(=O)C(=O)[O-],The molecule is a member of the class of neuraminates obtained by deprotonation of the carboxy group of keto-neuraminic acid. It is a conjugate base of a keto-neuraminic acid.,184.0,-6.1,"InChI=1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/p-1/t3-,5+,6+,7+,8+/m0/s1","(4S,5R,6R,7S,8R)-5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoate",[C][Branch2][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][N][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
5372367,COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO,"The molecule is a guaiacyl lignin obtained by cyclodimerisation of coniferol. It has a role as a plant metabolite and an anti-inflammatory agent. It is a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol.",88.4,1.9,"InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+","4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol",[C][O][C][=C][C][=Branch2][Ring1][=C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch1][C][Ring1][Branch1][C][O][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O][C][/C][=C][/C][O]
96,CC(=O)CC(=O)O,The molecule is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a ketone body and a 3-oxo fatty acid. It derives from a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.,54.4,-0.4,"InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)",3-oxobutanoic acid,[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
53957771,C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C4=CC(=O)OC4)CCC5[C@@]3(CCCC5)C,The molecule is a steroid lactone that is a C23 steroid with methyl groups at C-10 and C-13 and a butenolide ring at C-17. It is a steroid fundamental parent and a member of cardenolides.,26.3,6.7,"InChI=1S/C23H34O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h13,16-20H,3-12,14H2,1-2H3/t16?,17-,18+,19+,20-,22-,23+/m0/s1","3-[(8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one",[C][C@][C][C][C@H1][C@H1][Branch2][Ring1][Ring1][C@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][C@@][Ring1][S][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C]
23400779,CC(C(=O)O)NCCCC[C@@H](C(=O)O)N,"The molecule is a L-lysine derivative formed during the reaction between methylglyoxal and protein. CEL is a homologue of N(epsilon)-(carboxymethyl)lysine (CML), an advanced glycation end-product that is formed on reaction of glyoxal or glycolaldehyde with protein and on oxidative cleavage of fructoselysine, the Amadori adduct formed on glycation of protein by glucose. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.",113.0,-5.0,"InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1",(2S)-2-amino-6-(1-carboxyethylamino)hexanoic acid,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
10657292,COC(=O)[C@H]([C@@H]1CCCCN1)C2=CC=CC=C2,The molecule is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have S configuration. It is the inactive enantiomer in the racemic drug methylphenidate. It is an enantiomer of a dexmethylphenidate.,38.3,0.2,"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m0/s1",methyl (2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetate,[C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
5978,CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,"The molecule is a vinca alkaloid with formula C46H56N4O10 found in the Madagascar periwinkle, Catharanthus roseus. It is used (commonly as the corresponding sulfate salt)as a chemotherapy drug for the treatment of leukaemia, lymphoma, myeloma, breast cancer and head and neck cancer. It has a role as a tubulin modulator, a microtubule-destabilising agent, a plant metabolite, an antineoplastic agent and a drug. It is a methyl ester, an acetate ester, a tertiary alcohol, a member of formamides, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a tertiary amino compound and a vinca alkaloid. It is a conjugate base of a vincristine(2+). It derives from a hydride of a vincaleukoblastine.",171.0,2.8,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1","methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",[C][C][C@@][Branch2][Branch2][N][C][C@@H1][C][C@@][Branch2][Ring1][O][C][=C][Branch1][N][C][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][Branch2][=Branch1][C][C][=C][Branch2][Branch1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][C][C][N][C@H1][Ring1][Branch1][C@@][Branch1][=Branch1][C][=C][C][Ring1][=Branch1][Branch2][Ring1][#C][C@H1][Branch2][Ring1][Branch1][C@@][Branch1][=Branch2][C@@H1][Ring1][N][N][Ring1][S][C][=O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][O][C][=Branch1][C][=O][C][C][C][O][C][C][=Branch1][C][=O][O][C][O]
91972258,CC[C@H](C)C(=O)CC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)[O-])O,"The molecule is the conjugate base of ketomycolic acid type-3 (XIII'). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a mycolate, a branched-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a ketomycolic acid type-3 (XIII').",77.4,3.8,"InChI=1S/C18H30O4/c1-4-12(3)17(20)11-14-10-13(14)8-6-7-9-16(19)15(5-2)18(21)22/h6-7,12-16,19H,4-5,8-11H2,1-3H3,(H,21,22)/p-1/b7-6-/t12-,13?,14?,15+,16+/m0/s1","(Z,2R,3R)-2-ethyl-3-hydroxy-7-[2-[(3S)-3-methyl-2-oxopentyl]cyclopropyl]hept-5-enoate",
441891,C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O,"The molecule is a spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of 26-(beta-D-glucopyranosyloxy)-3beta,22-dihydroxyfurost-5-ene via a glycosidic linkage. Found in several plant species including yams, asparagus and funugreek. It has a role as a metabolite. It is a steroid saponin, a trisaccharide derivative, a beta-D-glucoside, a pentacyclic triterpenoid and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan.",346.0,-1.3,"InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1","(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@H1][C@H1][Branch2][Branch2][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][#Branch1][=Branch2][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][C@@][Ring1][=Branch1][Branch2][=Branch1][=Branch2][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C@H1][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][P][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C][C][O][C@@][Ring2][Branch1][=Branch1][Branch2][Ring1][=C][C][C][C@@H1][Branch1][C][C][C][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
167161,[57Fe],"The molecule is the stable isotope of iron with relative atomic mass 56.935399, 2.1 atom percent natural abundance and nuclear spin 1/2.",0.0,,InChI=1S/Fe/i1+1,iron-57,[57Fe]
168678,C1=C(C(=O)[C@H]2[C@@H](C1=O)O2)CO,"The molecule is an epoxide resulting from epoxidation of the 5-6 double bond of 2-(hydroxymethyl)-1,4-benzoquinone (the 5S,6R enantiomer). It has a role as a Penicillium metabolite. It is an epoxide, a cyclic ketone and a primary allylic alcohol.",66.9,-0.7,"InChI=1S/C7H6O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,6-8H,2H2/t6-,7+/m1/s1","(1R,6S)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione",[C][=C][Branch1][S][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][Branch1][C][Ring1][#Branch1][=O][O][Ring1][Branch1][C][O]
9828112,C1[C@@H]([C@H](OC1O)CO)O,"The molecule is a deoxypentose that is D-ribofuranose in which the hydroxy group at position C-2 is replaced by hydrogen. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite.",69.9,-1.0,"InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5?/m0/s1","(4S,5R)-5-(hydroxymethyl)oxolane-2,4-diol",[C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C][Ring1][Branch1][O][C][O][O]
19371515,CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C=O)CC1,"The molecule is an imidazobenzazepine that is 6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine substituted at position 3 by a formyl group and at position 11 by a 1-methylpiperidin-4-ylidene group. An antihistamine used for treatment of allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is an aldehyde, a member of piperidines, an imidazobenzazepine and a tertiary amino compound.",38.1,1.7,"InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3","11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde",[C][N][C][C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][O][=N][C][=C][Ring1][Branch1][C][=O][C][C][Ring2][Ring1][=Branch1]
10690,C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O,The molecule is a gluconic acid having D-configuration. It has a role as a chelator and a Penicillium metabolite. It is a conjugate acid of a D-gluconate. It is an enantiomer of a L-gluconic acid.,138.0,-3.4,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1","(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid",[C][Branch2][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][O]
91666325,C[C@@H]1CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O,"The molecule is a quassinoid that is the dihydro derivative of bruceanol D. Isolated from Brucea antidysenterica, it exhibits in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.",166.0,1.7,"InChI=1S/C28H38O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h8,11,13-14,16,18-23,31-33H,7,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,22-,23+,26+,27-,28+/m1/s1","methyl (1R,2S,3R,6R,8S,9R,12S,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-17-carboxylate",
240232,CC(C)CCCC(C)CO,"The molecule is an alkyl alcohol that is 2,6-dimethylheptane carrying a hydroxy group at position 1. It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol.",20.2,3.1,"InChI=1S/C9H20O/c1-8(2)5-4-6-9(3)7-10/h8-10H,4-7H2,1-3H3","2,6-dimethylheptan-1-ol",[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O]
440156,CC(COP(=O)(O)O)O,"The molecule is a hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position. It derives from a propane-1,2-diol. It is a conjugate acid of a 2-hydroxypropyl phosphate(2-).",87.0,-1.8,"InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)",2-hydroxypropyl dihydrogen phosphate,[C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
123886,CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O,"The molecule is a differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a monomethoxybenzene, a member of resorcinols, a differentiation-inducing factor and a dichlorobenzene. It derives from a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one. It is a conjugate acid of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-).",66.8,4.6,"InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3","1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one",[C][C][C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][Cl][O][C][Cl][O]
6948,C1=C(C=C(C(=C1C(=O)O)I)I)I,"The molecule is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor. It has a role as a member of antiauxins. It is an organoiodine compound and a member of benzoic acids.",37.3,3.4,"InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)","2,3,5-triiodobenzoic acid",[C][=C][Branch2][Ring1][C][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][I][I][I]
5460297,C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+],"The molecule is an alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group It is a conjugate base of a D-glutamic acid. It is a conjugate acid of a D-glutamate(2-). It is an enantiomer of a L-glutamate(1-).",108.0,-2.4,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1",(2R)-2-azaniumylpentanedioate,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
86289434,CC1=CC(=O)C2=C(C=C(C=C2O1)O)[O-],The molecule is a phenolate anion obtained by deprotonation of the 7-hydroxy group of noreugenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a noreugenin.,69.6,0.9,"InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3/p-1",7-hydroxy-2-methyl-4-oxochromen-5-olate,[C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][O][O-1]
46878538,CCC#CC#CC#CC(=O)N,"The molecule is a triyne amide produced by the Brazilian fungus Agrocybe perfecta (Basidiomycota). It has a role as a metabolite. It is a triyne, a ynamide and a primary carboxamide.",43.1,1.4,"InChI=1S/C9H7NO/c1-2-3-4-5-6-7-8-9(10)11/h2H2,1H3,(H2,10,11)","nona-2,4,6-triynamide",[C][C][C][#C][C][#C][C][#C][C][=Branch1][C][=O][N]
15466,CC1=NC(=NC(=N1)OC)N,"The molecule is a monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a monoamino-1,3,5-triazine and an aromatic ether.",73.9,0.3,"InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)","4-methoxy-6-methyl-1,3,5-triazin-2-amine",[C][C][=N][C][=Branch1][#Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][N]
10050190,C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC=C(C=C5)OC)O)(C(=O)C=CC3(C)C)C)O,"The molecule is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by a 4-methoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone.",102.0,2.8,"InChI=1S/C27H30O7/c1-23(2)11-10-21(28)25(4)26(23,30)13-12-24(3)27(25,31)15-18-20(34-24)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27-/m1/s1","(1S,2S,7R,10R)-1,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione",[C][C@@][C][C][C@@][Branch2][Branch1][#Branch2][C@@][Branch2][Ring2][Branch1][C@][Ring1][=Branch1][Branch2][Ring1][=C][C][C][=C][Branch1][Ring2][O][Ring1][#Branch2][C][=C][Branch1][=Branch1][O][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][O][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][#Branch2][Branch1][C][C][C][C][O]
70698998,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCC)O,The molecule is a ceramide phosphoethanolamine (33:1) in which the sphingoid and acyl components are pentadecasphing-4-enine and octadecanoyl respectively. It derives from an octadecanoic acid.,131.0,8.5,"InChI=1S/C35H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-14-12-10-8-6-4-2/h26,28,33-34,38H,3-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b28-26+/t33-,34+/m0/s1","2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)pentadec-4-enyl] hydrogen phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@@H1][Branch1][=N][/C][=C][/C][C][C][C][C][C][C][C][C][C][O]
46174043,C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O,The molecule is a disaccharide phosphate. It derives from a beta-D-fructofuranosyl alpha-D-mannopyranoside. It is a conjugate acid of a beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-).,236.0,-5.3,"InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1","[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl dihydrogen phosphate",[C][Branch2][Branch1][#Branch1][C@@H1][C@H1][Branch2][Ring2][P][C@@H1][Branch2][Ring2][N][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@][Branch2][Ring1][#Branch2][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][C][O][O][O][O][O]
4932,CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O,"The molecule is an aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It is a secondary amino compound, a secondary alcohol and an aromatic ketone. It is a conjugate base of a propafenone(1+).",58.6,3.3,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3",1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one,[C][C][C][N][C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
71581216,CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotriacontanoic acid (3-oxomelissic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a 3-oxotriacontanoyl-CoA(4-).,406.0,8.0,"InChI=1S/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/t40-,44-,45-,46+,50-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxotriacontanethioate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
135455418,C1=NC2=C(N1[C@@H](CO)OC(CO)CO)N=C(NC2=O)N,"The molecule is a triol obtained by sequential periodate-oxidation and borohydride-reduction of guanosine. It is a member of 2-aminopurines, an oxopurine and a triol.",155.0,-3.2,"InChI=1S/C10H15N5O5/c11-10-13-8-7(9(19)14-10)12-4-15(8)6(3-18)20-5(1-16)2-17/h4-6,16-18H,1-3H2,(H3,11,13,14,19)/t6-/m1/s1","2-amino-9-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-1H-purin-6-one",[C][=N][C][=C][Branch1][P][N][Ring1][Branch1][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][Ring1][C][O][C][O][N][=C][Branch1][=Branch1][N][C][Ring1][S][=O][N]
557527,C=CCCCCCCCCCCCCCCC=O,The molecule is a monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 16. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde and a long-chain fatty aldehyde.,17.1,7.1,"InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2,17H,1,3-16H2",heptadec-16-enal,[C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O]
54733285,CC1=C(OC(=O)C(=C1O)OC)C/C=C(\\C)/CCCCCCCCC2=CC=CC=C2,"The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-11-phenylundec-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether and a polyketide.",55.8,7.3,"InChI=1S/C25H34O4/c1-19(17-18-22-20(2)23(26)24(28-3)25(27)29-22)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-17,26H,4-7,9-10,13-14,18H2,1-3H3/b19-17+",4-hydroxy-3-methoxy-5-methyl-6-[(E)-3-methyl-11-phenylundec-2-enyl]pyran-2-one,
98285,C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O,"The molecule is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a rat metabolite, a human urinary metabolite and a human xenobiotic metabolite. It is a beta-carboline alkaloid, an aromatic amino acid and an alpha-amino acid.",65.099,-1.2,"InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)","2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid",[C][C][Branch2][Ring1][C][N][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][O]
441852,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O,"The molecule is a cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has a role as a vasodilator agent and a metabolite. It is an alpha-L-rhamnoside, a 19-oxo steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a steroid lactone and a steroid aldehyde. It derives from a strophanthidin.",163.0,-0.7,"InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1","(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde",[C][C@H1][C@@H1][Branch2][=Branch1][#Branch1][C@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C][C][C@@][Branch2][Ring2][=N][C@H1][C][C][C@@][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][#Branch1][C][C][C@@][Ring1][Branch1][Branch1][#C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][Ring2][C][Ring1][P][O][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][=O][O][O][O]
71728341,C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O.[Na+],"The molecule is an organic sodium salt that is a monosodium salt of holothurin A4 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A4(1-).",427.0,,"InChI=1S/C54H88O27S.Na/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45;/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/p-1/t23-,24-,26?,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54?;/m1./s1","sodium;[(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,5R,6S,10S,13S,16S,18R)-5,10-dihydroxy-6-(3-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] sulfate",[C][C@@H1][C@H1][Branch2][Branch2][S][C@@H1][Branch2][Branch2][O][C@H1][Branch2][Branch2][=Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][#Branch1][=Branch2][C@@H1][Branch2][=Branch1][N][C][O][C@H1][Ring1][=Branch1][O][C@H1][C][C][C@][Branch2][Branch1][=C][C@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][C][C][C@@H1][C][Ring1][=Branch2][=C][C@@H1][Branch2][Ring2][Branch2][C][C@][Ring1][=Branch1][Branch2][Ring1][S][C][C][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C@][Branch1][=Branch1][O][C][Ring1][Branch2][=O][Branch1][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][O][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][O][O][O][C@H1][C@@H1][Branch2][Ring2][Branch2][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C@H1][C@@H1][Branch2][Ring1][C][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][C][O][O].[Na+1]
151229,C(C(=O)O)(N)O,"The molecule is a hydroxy-amino acid that is glycine substituted by a hydroxy group at the alpha-position. It is a hydroxy-amino acid, a glycine derivative and a hemiaminal.",83.6,-4.0,"InChI=1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)",2-amino-2-hydroxyacetic acid,[C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][C][N][O]
71581093,C1=CC=C(C=C1)[C@@H](C(=O)C(=O)[O-])O,"The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid.",77.4,1.2,"InChI=1S/C9H8O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7,10H,(H,12,13)/p-1/t7-/m0/s1",(3S)-3-hydroxy-2-oxo-3-phenylpropanoate,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][O]
91846847,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O,The molecule is a branched trisaccharide that is alpha-lactose in which the hydroxy group at position 2 of the glucopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-lactose and an alpha-L-fucose.,248.0,-5.8,"InChI=1S/C18H32O15/c1-4-7(21)9(23)11(25)17(29-4)33-15-13(27)14(6(3-20)30-16(15)28)32-18-12(26)10(24)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11-,12+,13-,14+,15+,16-,17-,18-/m0/s1","(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@H1][Branch2][Branch1][O][C@H1][Branch2][Branch1][=Branch1][C@@H1][Branch2][Ring2][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][Ring2][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][O][O][O]
68257,COC1=CC=CC=C1I,The molecule is an organoiodine compound that is iodobenzene substituted by methoxy group at psotion 2. It is an aromatic ether and an organoiodine compound.,9.2,2.8,"InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3",1-iodo-2-methoxybenzene,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][I]
5748580,COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)O)O,"The molecule is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a myricetin.",104.0,3.1,"InChI=1S/C19H18O8/c1-23-10-7-11(20)15-13(8-10)27-17(19(26-4)16(15)22)9-5-12(21)18(25-3)14(6-9)24-2/h5-8,20-21H,1-4H3","5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxychromen-4-one",[C][O][C][=C][C][=Branch2][Ring2][Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][#Branch2][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][O][C][C][=C][C][=Branch1][=C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][C][O][O]
5460197,CC(C(=O)CCCCCC(=O)[O-])N,The molecule is a 7-oxo monocarboxylic acid anion. It derives from a nonanoate. It is a conjugate base of an 8-amino-7-oxononanoic acid.,83.2,-1.5,"InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p-1",8-amino-7-oxononanoate,[C][C][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][O-1][N]
71296145,CC(=O)OCC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O,"The molecule is an optically active form of versiconal hemiacetal acetate having 2S,3S-configuration. It is a conjugate acid of a (2S,3S)-versiconal hemiacetal acetate(1-).",151.0,1.9,"InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1","2-[(2S,3S)-2,4,6,8-tetrahydroxy-5,10-dioxo-2,3-dihydronaphtho[2,3-f][1]benzofuran-3-yl]ethyl acetate",[C][C][=Branch1][C][=O][O][C][C][C@@H1][C@H1][Branch2][Ring2][#Branch2][O][C][=C][Ring1][Branch1][C][=Branch2][Ring1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][Branch2][=O][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][O][O][O]
56927734,C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O,The molecule is a dTDP-sugar having D-ravidosamine as the sugar component. It derives from a D-ravidosamine. It is a conjugate acid of a dTDP-D-ravidosamine(1-).,234.0,-6.3,"InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1","[(2R,3R,4S,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate",[C][C@@H1][C@@H1][Branch2][=Branch1][Ring1][C@@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Branch1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][O][N][Branch1][C][C][C][O]
71581035,CC1=C(N2C(=O)C3=C(N=C2N1)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)O)N,"The molecule is a ribonucleoside 5'-monophosphate having (2S)-2-amino-4-(6-methyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)butanoic acid as the nucleobase. It derives from a guanosine. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.",242.0,-6.6,"InChI=1S/C17H23N6O10P/c1-6-8(3-2-7(18)16(27)28)23-14(26)10-13(21-17(23)20-6)22(5-19-10)15-12(25)11(24)9(33-15)4-32-34(29,30)31/h5,7,9,11-12,15,24-25H,2-4,18H2,1H3,(H,20,21)(H,27,28)(H2,29,30,31)/t7-,9+,11+,12+,15+/m0/s1","(2S)-2-amino-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-methyl-9-oxo-5H-imidazo[1,2-a]purin-7-yl]butanoic acid",[C][C][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][N][Branch1][Branch1][C][=N][Ring1][Branch2][C@H1][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N]
74873,C[Si](C)(C)CCCS(=O)(=O)O,The molecule is an alkanesulfonic acid that is propanesulfonic acid substituted at position 3 by a trimethylsilyl group. It is an organosilicon compound and an alkanesulfonic acid.,62.8,,"InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)",3-trimethylsilylpropane-1-sulfonic acid,[C][Si][Branch1][C][C][Branch1][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
86289843,C[C@H](CCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O,"The molecule is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogens at positions 3 and 22 are replaced by hydroxy groups. It is a very long-chain fatty acid, an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.",77.8,7.9,"InChI=1S/C23H46O4/c1-21(24)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(25)20-23(26)27/h21-22,24-25H,2-20H2,1H3,(H,26,27)/t21-,22-/m1/s1","(3R,22R)-3,22-dihydroxytricosanoic acid",[C][C@H1][Branch2][Ring1][=N][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][O]
49852318,C1C[NH+]([C@@H]1C(=O)[O-])CC[C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])[NH3+],"The molecule is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has a role as a plant metabolite. It is a tautomer of a (S,S,S)-nicotianamine.",169.0,-6.3,"InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1",(2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]azaniumyl]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate,[C][C][NH1+1][Branch1][=Branch2][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O-1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH2+1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1]
104880,C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)C=C[C@]34C,"The molecule is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.",34.1,3.0,"InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1","(8R,9S,10R,13S,14S)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione",[C][C@][C][C][C@H1][C@H1][Branch1][#Branch2][C@@H1][Ring1][=Branch1][C][C][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][S][Ring1][#Branch1][C]
480872,CC(=CCC1=CC2=C(C=C1O)O[C@@H]3[C@H]2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C,"The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl groups at positions 2 and 8. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is an aromatic ether, a polyphenol and a member of pterocarpans. It derives from a (6aR,11aR)-pterocarpan.",68.2,6.1,"InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s1","(6aR,11aR)-1-methoxy-2,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol",[C][C][=Branch2][Ring2][S][=C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C@@H1][C@H1][Ring1][Branch2][C][O][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=C][Branch1][C][C][C][O][C][C]
86583436,CCCCCCC(CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O,The molecule is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 12-hydroxyoctadecanoyl-CoA.,421.0,0.5,"InChI=1S/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27?,28-,32-,33-,34+,38-/m1/s1","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(12-hydroxyoctadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate",[C][C][C][C][C][C][C][Branch2][Branch2][=Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring2][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O]
8146,CCOCCOCCO,"The molecule is a primary alcohol that is ethanol substituted by a 2-ethoxyethoxy group at position 2. It has a role as a protic solvent. It is a diether, a primary alcohol and a hydroxypolyether. It derives from a diethylene glycol.",38.7,-0.5,"InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3",2-(2-ethoxyethoxy)ethanol,[C][C][O][C][C][O][C][C][O]
10209,CC1=C(C2=CC=CC=C2C(=C1)O)O,"The molecule is a naphthalene-1,4-diol having a methyl substituent at the 2-position. It is a member of naphthalenediols, a member of methylnaphthalenes and a naphthohydroquinone. It derives from a naphthalene-1,4-diol.",40.5,2.8,"InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3","2-methylnaphthalene-1,4-diol",[C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][#Branch2][O][O]
91850278,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)CO)CO)O)O)O)O)O,The molecule is a tetrasaccharide that is lactose in which the hydroxy groups at the 2 and 2' positions have been glycosylated by alpha-L-fucosyl groups. It derives from a 2'-fucosyllactose and an alpha-L-fucose.,307.0,-6.9,"InChI=1S/C24H42O19/c1-5-9(27)12(30)15(33)22(37-5)42-19-17(35)18(8(4-26)39-21(19)36)41-24-20(14(32)11(29)7(3-25)40-24)43-23-16(34)13(31)10(28)6(2)38-23/h5-36H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21?,22-,23-,24-/m0/s1","(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",[C][C@H1][C@H1][Branch2][=Branch1][P][C@H1][Branch2][=Branch1][N][C@@H1][Branch2][=Branch1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Branch1][C@H1][Branch2][Ring2][#C][O][C@H1][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring2][Ring1][O][C][Branch2][Ring1][=N][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][C@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][C][O][C][O][O][O][O][O][O]
25053148,CN1C(=O)[C@@]2(C3=C(C4=C(C5=CC=CC=C5N4[C@@]2(C1=O)O)OC)NC6=CC=CC=C63)O,"The molecule is an organic heterohexacyclic compound that is cladoniamide B in which both of the chlorines are replaced by hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, a dicarboximide, a tertiary alcohol and a diol.",108.0,1.2,"InChI=1S/C22H17N3O5/c1-24-19(26)21(28)15-11-7-3-5-9-13(11)23-16(15)17-18(30-2)12-8-4-6-10-14(12)25(17)22(21,29)20(24)27/h3-10,23,28-29H,1-2H3/t21-,22+/m1/s1","(11S,15R)-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione",[C][N][C][=Branch1][C][=O][C@@][Branch2][Ring2][=C][C][=C][Branch2][Ring1][=N][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@@][Ring1][=N][Branch1][Branch1][C][Ring1][P][=O][O][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2][O]
46878557,C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O,The molecule is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-alpha-D-manno-octulosonic acid. It is a conjugate base of a CMP-3-deoxy-alpha-D-manno-octulosonic acid.,297.0,-5.6,"InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1","(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate",[C][C@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@H1][Branch2][Branch1][Ring1][O][C@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][N][O][O][C@@H1][Branch1][Ring1][C][O][O][O][O]
22848660,C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])[O-])O,The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP). It has a role as a human metabolite and a fundamental metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyadenosine 5'-monophosphate.,172.0,-2.4,"InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1","[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate",[C][C@@H1][Branch2][Ring2][Ring1][C@H1][Branch2][Ring1][Branch1][O][C@H1][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
53481703,CCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCC,The molecule is a phosphatidylcholine O-30:2 in which the alkyl and acyl group specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-tetradecenoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:2. It derives from a myristoleic acid.,94.1,10.9,"InChI=1S/C38H74NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h13,15-16,18,37H,6-12,14,17,19-36H2,1-5H3/b15-13-,18-16-/t37-/m1/s1",[(2R)-3-[(Z)-hexadec-9-enoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate,
12741,CCCCCCCCC(=O)C,The molecule is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a decane.,17.1,3.7,"InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3",decan-2-one,[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C]
2145,CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N,"The molecule is a dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position. It has a role as an antineoplastic agent, an adrenergic agent, an EC 1.14.14.14 (aromatase) inhibitor and an anticonvulsant. It is a dicarboximide, a member of piperidones and a substituted aniline. It derives from a piperidine-2,6-dione.",72.2,1.2,"InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)","3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione",[C][C][C][Branch1][N][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]
23679527,CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+],"The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3S,5R)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3S,5R)-fluvastatin(1-). It is an enantiomer of a (3R,5S)-fluvastatin sodium.",85.5,,"InChI=1S/C24H26FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t18-,19-;/m0./s1","sodium;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate",[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Branch1][=C][Ring1][=Branch2][/C][=C][/C@@H1][Branch1][N][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F].[Na+1]
32184,CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,"The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and a nematicide. It derives from a 1-phenyl-1H-1,2,4-triazol-3-ol.",90.5,3.5,"InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3","diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane",[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=N][N][Branch1][Branch1][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
9927988,C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O,The molecule is a glycosylglucose that is D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactoside. It is a glycosylglucose and an alpha-D-galactoside.,190.0,-4.7,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12-/m1/s1","(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",[C][Branch2][Ring2][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][=C][O][C][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][O][O][O][O]
5282897,CCCCCCCC(C(=O)O)O,The molecule is a monohydroxy fatty acid that is nonanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a nonanoic acid.,57.5,2.6,"InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)",2-hydroxynonanoic acid,[C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O]
5281417,C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,The molecule is a hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside and a hydroxycoumarin. It derives from an esculetin.,146.0,-0.6,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1","7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one",[C][=C][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring1][S][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
137333836,CCCCCCCC/C=C\\CCCCCCC(C(=O)[O-])O,The molecule is a 2-hydroxyoctadecenoate resulting from the deprotonation of the carboxy group of 2-hydroxyoleic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyoleic acid.,60.4,7.2,"InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h9-10,17,19H,2-8,11-16H2,1H3,(H,20,21)/p-1/b10-9-",(Z)-2-hydroxyoctadec-9-enoate,
70789004,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)O,"The molecule is a linear amino trisaccharide comprising an N-glycoloyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.",364.0,-8.4,"InChI=1S/C25H42N2O20/c1-7(31)26-14-17(37)20(10(4-29)44-22(14)40)46-23-19(39)18(38)16(36)11(45-23)6-43-25(24(41)42)2-8(32)13(27-12(34)5-30)21(47-25)15(35)9(33)3-28/h8-11,13-23,28-30,32-33,35-40H,2-6H2,1H3,(H,26,31)(H,27,34)(H,41,42)/t8-,9+,10+,11+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1","(2R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][=Branch1][S][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][C@H1][C@@H1][Branch2][Branch1][N][C@H1][Branch2][Branch1][#Branch1][C@H1][Branch2][Branch1][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][C@@][Branch2][Ring1][P][C][C@@H1][Branch2][Ring1][O][C@H1][Branch1][P][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][N][C][=Branch1][C][=O][C][O][O][C][=Branch1][C][=O][O][O][O][O][O]
118797927,CC1=[N+](C2=CC=CC=C2C(=C1[O-])C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)[O-],"The molecule is an organic cation that is the conjugate base of aurachin B, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).",48.5,7.5,"InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/p-1/b19-12+,20-16+","2-methyl-1-oxido-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]quinolin-1-ium-3-olate",
70680373,CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O,The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.,89.8,15.6,"InChI=1S/C41H81NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-40(45)41(46)42-38(36-43)39(44)34-31-28-25-23-20-21-24-27-30-33-37(2)3/h31,34,37-40,43-45H,4-30,32-33,35-36H2,1-3H3,(H,42,46)/b34-31+/t38-,39+,40?/m0/s1","N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxytetracosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][P][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O]
73443131,C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/[C@@H](C1=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C,"The molecule is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a cytochalasan alkaloid, an organic heterotricyclic compound, an enone, a gamma-lactam, a cyclic ketone and a macrocycle.",63.2,4.8,"InChI=1S/C28H33NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-15,17-18,20,22-23,25H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20+,22-,23-,25-,28+/m0/s1","(1S,3E,5S,7S,9E,11S,14S,15R,16S)-16-benzyl-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,6,18-trione",[C][C@H1][C][/C][=C][/C@H1][C][=C][Branch2][Ring2][O][C@H1][Branch2][Ring2][=Branch1][C@@H1][C@@][Ring1][=Branch1][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C@@H1][Branch1][Branch1][C][Ring1][S][=O][C][C][=Branch1][C][=O][N][C@H1][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C]
131801249,C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(C[C@H](CC3(C)C)O)C,"The molecule is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 2beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.",20.2,5.4,"InChI=1S/C20H32O/c1-6-14-7-9-17-16(13(14)2)8-10-18-19(3,4)11-15(21)12-20(17,18)5/h6-7,13,15-18,21H,1,8-12H2,2-5H3/t13-,15+,16-,17-,18-,20+/m1/s1","(3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol",[C][C@H1][C@H1][C][C][C@H1][C@][Branch1][O][C@@H1][Ring1][=Branch1][C][C][=C][Ring1][#Branch2][C][=C][Branch1][=C][C][C@H1][Branch1][=Branch2][C][C][Ring1][N][Branch1][C][C][C][O][C]
439586,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,The molecule is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is a maltotriose trisaccharide and a glucotriose.,269.0,-6.9,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1","(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][Branch2][Branch1][#C][C@@H1][C@H1][Branch2][Branch1][=Branch2][C@@H1][Branch2][Branch1][Ring2][C@H1][Branch2][Ring2][#C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch2][Ring1][P][O][C@@H1][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C@@H1][C@H1][Branch1][=C][O][C][Branch1][=Branch2][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][O][O][C][O][C][O][O][O][O][O]
56935841,CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)OO,"The molecule is a hydroperoxy fatty acid that is the (10S)-hydroperoxy derivative of (8E)-octadecenoic acid. It is a conjugate acid of an (8E,10S)-10-hydroperoxy-8-octadecenoate.",66.8,5.8,"InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12+/t17-/m0/s1","(E,10S)-10-hydroperoxyoctadec-8-enoic acid",[C][C][C][C][C][C][C][C][C@@H1][Branch1][=C][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
5280719,CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O,The molecule is a prostaglandins E. It derives from a prostaglandin E2. It is a conjugate acid of a 15-dehydro-prostaglandin E2(1-).,91.7,2.7,"InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1","(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid",
56927974,C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C(=O)O)O)C)C,"The molecule is a steroid acid, the 4-carboxy derivative of zymosterol. It is a steroid acid, a 3beta-sterol and a monocarboxylic acid. It derives from a zymosterol. It is a conjugate acid of a 4-carboxyzymosterol(1-).",57.5,7.3,"InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,24+,25?,27-,28-/m1/s1","(3S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid",[C][C@H1][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=C][C][C][C][=C][Ring1][=Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][#C][C][C][C@@H1][Branch1][=Branch2][C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][C][C]
42586,CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC,"The molecule is an alanine derivative that is methyl alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group. It is an alanine derivative, an aromatic amide, a carboxamide, an ether and a methyl ester.",55.8,1.6,"InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3","methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate",[C][C][=C][Branch1][#Branch2][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][O][C]
441460,CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)O)O,"The molecule is a hydroxy fatty acid that is octadecanoic acid carrying two hydroxy substituents at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-dihydroxyoctadecanoate. It is an enantiomer of a (9R,10S)-dihydroxyoctadecanoic acid.",77.8,5.1,"InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17+/m1/s1","(9S,10R)-9,10-dihydroxyoctadecanoic acid",[C][C][C][C][C][C][C][C][C@H1][Branch1][P][C@H1][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
64961,C1=CC=C2C(=C1)C3=C(N2)C=NC=C3,"The molecule is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has a role as a marine metabolite and a fungal metabolite. It is a member of beta-carbolines and a mancude organic heterotricyclic parent.",28.7,3.2,"InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H","9H-pyrido[3,4-b]indole",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][Ring2][N][Ring1][=Branch1][C][=N][C][=C][Ring1][#Branch1]
25201261,COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CC[NH2+]2)C4=CC=CC=C4N3)C=C)O,The molecule is conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a strictosidine aglycone.,88.2,2.2,"InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1","methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxylate",[C][O][C][=Branch1][C][=O][C][=C][O][C@H1][Branch2][Ring1][S][C@@H1][Branch2][Ring1][#Branch2][C@@H1][Ring1][=Branch1][C][C@H1][C][=C][Branch1][=Branch1][C][C][NH2+1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=C][O]
193412,C=C1CC1CC(=O)C(=O)O,"The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by a methylenecyclopropyl group. It has a role as a rat metabolite and a xenobiotic metabolite. It is a 2-oxo monocarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a pyruvic acid.",54.4,0.2,"InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)",3-(2-methylidenecyclopropyl)-2-oxopropanoic acid,[C][=C][C][C][Ring1][Ring1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
135886618,C1=CC=C2C(=C1)C=CC(=N2)/C=C/C3=CC=CC=C3O.Cl,"The molecule is a hydrochloride salt resulting from the formal reaction of equimolar amounts of quininib and hydrogen chloride. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. It has a role as an angiogenesis inhibitor. It contains a quininib(1+).",33.1,,"InChI=1S/C17H13NO.ClH/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15;/h1-12,19H;1H/b12-10+;",2-[(E)-2-quinolin-2-ylethenyl]phenol;hydrochloride,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O].[Cl]
6440013,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)O)O,The molecule is the S-(4-coumaroyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 4-coumaric acid and a cinnamoyl-CoA. It is a conjugate acid of a 4-coumaroyl-CoA(4-).,409.0,-3.9,"InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(4-hydroxyphenyl)prop-2-enethioate",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][O]
485154,CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCCN)[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O,"The molecule is a 40-membered macrocyclic cyclodepsipeptide that consists of a 3-hydroxypalmitoyl moiety linked to a peptide sequence of 12 amino acids and cyclised head-to-tail. It is isolated from an unidentified Fungus and exhibits antifungal activity. It has a role as an antifungal agent. It is a cyclodepsipeptide, a member of phenols, a member of pyrrolidines and a macrocycle. It derives from a 3-hydroxypalmitic acid. It is a conjugate base of a FR901469(1+).",589.0,1.5,"InChI=1S/C71H116N14O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104)/t37-,38-,39-,40-,41-,44-,45-,46+,47+,48+,49+,50-,54+,55-,56-,57-,58+,59+,60+/m1/s1","(3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C][=Branch1][C][=O][N][C@@H1][Branch2][N][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch2][O][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][#Branch2][Ring2][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Branch2][O][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][#Branch1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Branch1][#C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][O][C][C][C][N][C@@H1][Branch1][C][C][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][O][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][O][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][C][C][O]
51037954,C([C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CS)N)C(=O)O,"The molecule is a tripeptide composed of L-cysteine, L-aspartic acid and glycine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-aspartic acid and a glycine.",160.0,-4.9,"InChI=1S/C9H15N3O6S/c10-4(3-19)8(17)12-5(1-6(13)14)9(18)11-2-7(15)16/h4-5,19H,1-3,10H2,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/t4-,5-/m0/s1",(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid,[C][Branch2][Ring1][#Branch2][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][O]
145946113,CC(=O)C=NC1=C(NC(=O)NC1=O)NCCO,"The molecule is a nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.",120.0,-1.7,"InChI=1S/C9H12N4O4/c1-5(15)4-11-6-7(10-2-3-14)12-9(17)13-8(6)16/h4,14H,2-3H2,1H3,(H3,10,12,13,16,17)","6-(2-hydroxyethylamino)-5-(2-oxopropylideneamino)-1H-pyrimidine-2,4-dione",[C][C][=Branch1][C][=O][C][=N][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][N][C][C][O]
24425,O[Cr](=O)(=O)O,The molecule is a chromium oxoacid. It has a role as an oxidising agent. It is a conjugate acid of a hydrogenchromate.,74.6,,InChI=1S/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2,dihydroxy(dioxo)chromium,[O][Cr][=Branch1][C][=O][=Branch1][C][=O][O]
73145,C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C,The molecule is a pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. It has a role as a plant metabolite and an Aspergillus metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.,20.2,9.2,"InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1","(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol",[C][C@@][C][C][C@@][Branch2][Branch1][=Branch1][C][=Branch2][Ring1][P][=C][C][C@H1][C@][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][=C][C][C][C@@H1][Branch1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C][O][C][C][C@@H1][Ring2][Ring1][#Branch1][C][C][Branch1][=Branch1][C][C][Ring2][Ring1][O][Branch1][C][C][C][C]
23724539,C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\\C=C\\C[C@@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C,"The molecule is a macrolide that is isolated from several Streptomyces species and displays antibiotic, antineoplastic and antimalarial properties. It has a role as a bacterial metabolite, an antimicrobial agent, an antifungal agent, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is a macrolide, a monocarboxylic acid, a secondary alcohol, a diol and an aliphatic nitrile.",128.0,5.6,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25+,27+/m0/s1","(1R,2R)-2-[(2R,4E,6Z,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid",
71668333,CCCCC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\CCCC(=O)[O-],"The molecule is a oxo fatty acid anion that is the conjugate base of 12-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 12-oxo-ETE.",57.2,5.8,"InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+","(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoate",
16061339,CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with behenic acid. It has a role as a mouse metabolite. It derives from a docosanoic acid.,26.3,19.7,"InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1","[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch2][Ring2][Branch2][C@H1][C][C][C@][Branch2][Ring1][S][C@H1][Branch1][N][C@@H1][Ring1][=Branch1][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][C][C@@H1][Ring1][#Branch2][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C]
86289282,CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])[O-],The molecule is a 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphate(2-) and an oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphate.,119.0,5.0,"InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1",[(2R)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate,
568153,CCCCCCCCCCCCCCCC1OC(C(O1)C)C,"The molecule is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 4 and 5 and a pentadecyl group at position 2 respectively. It has a role as a metabolite.",18.5,8.5,"InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18(2)19(3)22-20/h18-20H,4-17H2,1-3H3","4,5-dimethyl-2-pentadecyl-1,3-dioxolane",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][Branch1][Branch2][C][Branch1][Ring2][O][Ring1][Branch1][C][C]
72715762,CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O,The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.,89.8,13.6,"InChI=1S/C37H75NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-36(41)38-34(32-39)37(42)35(40)30-27-24-21-19-18-20-23-26-29-33(2)3/h33-35,37,39-40,42H,4-32H2,1-3H3,(H,38,41)/t34-,35+,37-/m0/s1","N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]icosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][O]
71815,CC1=NC=C(N1CC(C)O)[N+](=O)[O-],"The molecule is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively. It has a role as an epitope. It is a C-nitro compound, a member of imidazoles and a secondary alcohol.",83.9,0.2,"InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3",1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol,[C][C][=N][C][=C][Branch1][#Branch2][N][Ring1][Branch1][C][C][Branch1][C][C][O][N+1][=Branch1][C][=O][O-1]
49801838,COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)CN5CC6(C5)COC6,"The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 5-(p-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylic acid with the amino group of 3-phenoxyazetidine and in which the phenoxy group has been substituted at the para- position by a 2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl group. It is a melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is an azaspiro compound, an oxaspiro compound, an oxadiazole, a N-acylazetidine, a member of oxetanes, an aromatic ether and a carboxamide. It is a conjugate base of an AZD1979(1+).",90.2,2.0,"InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3","[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenoxy]azetidin-1-yl]methanone",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring2][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Ring2][C][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][C][Branch1][Ring2][C][Ring1][Ring2][C][O][C][Ring1][Branch1]
160635,C([C@@H](C(=O)O)N)N=C(N)N,"The molecule is a L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by a guanidino group. It has a role as a Brassica napus metabolite. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid and a member of guanidines.",128.0,-4.9,"InChI=1S/C4H10N4O2/c5-2(3(9)10)1-8-4(6)7/h2H,1,5H2,(H,9,10)(H4,6,7,8)/t2-/m0/s1",(2S)-2-amino-3-(diaminomethylideneamino)propanoic acid,[C][Branch1][#Branch2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][N][=C][Branch1][C][N][N]
2482,CCCCOC(=O)C1=CC=C(C=C1)N,"The molecule is an amino acid ester resulting from the formal condensation of the carboxy group of 4-aminobenzoic acid with the hydroxy group of butan-1-ol. Its local anaesthetic properties have been used for surface anaesthesia of the skin and mucous membranes, and for relief of pain and itching associated with some anorectal disorders. It has a role as a local anaesthetic. It is a benzoate ester, a substituted aniline, an amino acid ester and a primary amino compound. It derives from a 4-aminobenzoic acid and a butan-1-ol. It is a conjugate base of a butamben(1+).",52.3,2.9,"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3",butyl 4-aminobenzoate,[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N]
86289511,C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)[NH+](C)C)O,"The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-rhodosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-rhodosamine.",221.0,-3.3,"InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11-,12-,13+,14+,15+,16+/m0/s1","[(2R,4S,5S,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate",[C][C@H1][C@H1][Branch2][Branch1][#C][C@H1][Branch2][Branch1][=Branch1][C][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][NH1+1][Branch1][C][C][C][O]
441082,C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C,"The molecule is a steroid alkaloid that is con-5-enine substituted by a N,N-dimethylamino group at position 3. It has been isolated from the plant species of the family Apocynaceae. It has a role as an antibacterial agent, an antimalarial, a H3-receptor antagonist and a plant metabolite. It is a steroid alkaloid and a tertiary amino compound. It derives from a conanine.",6.5,4.9,"InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1","(1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine",[C][C@H1][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][=N][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][=C][C@@][Ring1][=Branch1][Branch1][=C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][N][Ring2][Ring1][Branch2][C]
24778518,CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,The molecule is a phosphatidylcholine 37:4 in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from an arachidonic acid and a heptadecanoic acid.,111.0,13.2,"InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h14,16,20,22,24,26,30,32,43H,6-13,15,17-19,21,23,25,27-29,31,33-42H2,1-5H3/b16-14-,22-20-,26-24-,32-30-/t43-/m1/s1","[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate",
6341,CCN,The molecule is a two-carbon primary aliphatic amine. It has a role as a human metabolite. It is a conjugate base of an ethylaminium.,26.0,-0.3,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",ethanamine,[C][C][N]
54694265,C1=C(C=C(C(=C1Cl)[O-])Cl)C(=O)O,"The molecule is the conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1. It derives from a benzoate. It is a conjugate base of a 3,5-dichloro-4-hydroxybenzoic acid.",60.4,3.0,"InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1","4-carboxy-2,6-dichlorophenolate",[C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][O-1][Cl][C][=Branch1][C][=O][O]
5324346,COCCCC/C(=N\\OCCN)/C1=CC=C(C=C1)C(F)(F)F,"The molecule is a 5-methoxyvalerophenone O-(2-aminoethyl)oxime and a member of (trifluoromethyl)benzenes. It has a role as an antidepressant, a serotonin uptake inhibitor and an anxiolytic drug. It derives from a (trifluoromethyl)benzene.",56.8,2.6,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+",2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine,
91856391,C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O,The molecule is a trisaccharide that is alpha-L-fucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative.,248.0,-5.3,"InChI=1S/C18H32O15/c1-4-7(21)14(32-17-12(26)10(24)8(22)5(2-19)30-17)15(16(28)29-4)33-18-13(27)11(25)9(23)6(3-20)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10-,11-,12+,13+,14+,15-,16+,17-,18-/m0/s1","(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-2,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",[C][C@H1][C@H1][Branch2][Branch1][O][C@H1][Branch2][Ring1][P][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][O]
91666451,CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)[O-])OP(=O)([O-])[O-])O,"The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid.",133.0,4.5,"InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17+/m1/s1","(9S,10R)-10-hydroxy-9-phosphonatooxyoctadecanoate",[C][C][C][C][C][C][C][C][C@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O]
71768081,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O,The molecule is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence AATTTAA.,866.0,-11.0,"InChI=1S/C70H88N26O39P6/c1-29-11-90(68(102)87-65(29)99)47-6-34(131-138(109,110)120-17-42-36(8-49(126-42)92-13-31(3)67(101)89-70(92)104)133-140(113,114)122-20-45-37(9-51(129-45)95-27-85-55-59(73)77-23-81-63(55)95)134-136(105,106)117-15-40-32(98)4-46(124-40)93-25-83-53-57(71)75-21-79-61(53)93)41(125-47)16-119-139(111,112)132-35-7-48(91-12-30(2)66(100)88-69(91)103)127-43(35)18-121-141(115,116)135-38-10-52(96-28-86-56-60(74)78-24-82-64(56)96)128-44(38)19-118-137(107,108)130-33-5-50(123-39(33)14-97)94-26-84-54-58(72)76-22-80-62(54)94/h11-13,21-28,32-52,97-98H,4-10,14-20H2,1-3H3,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H2,71,75,79)(H2,72,76,80)(H2,73,77,81)(H2,74,78,82)(H,87,99,102)(H,88,100,103)(H,89,101,104)/t32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+/m0/s1","[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate",[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C][C@@H1][Branch2][=Branch2][Ring1][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][=Branch1][=C][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch1][#Branch1][O][C@@H1][Ring1][Branch1][C][O][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][Branch2][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O]
86290136,C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)[O-],"The molecule is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnor-chol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oic acid.",57.2,5.3,"InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1","(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate",[C][C@@H1][Branch2][Ring2][C][C@H1][C][C][C@@H1][C@@][Ring1][Branch1][Branch2][Ring1][#Branch1][C][C][C@H1][C@H1][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][O][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O-1]
137333847,C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)[O-])O)C)C,"The molecule is a steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. The major species at pH 7.3. It is a 3beta-sterol, a pentacyclic triterpenoid, a member of phytosterols and a steroid acid anion. It is a conjugate base of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. It derives from a hydride of a lanostane.",60.4,9.7,"InChI=1S/C30H48O3/c1-19(2)8-7-9-20(3)21-12-14-27(5)22-10-11-23-28(6,25(32)33)24(31)13-15-29(23)18-30(22,29)17-16-26(21,27)4/h8,20-24,31H,7,9-18H2,1-6H3,(H,32,33)/p-1/t20-,21-,22+,23+,24+,26-,27+,28+,29-,30+/m1/s1","(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate",[C][C@H1][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C@H1][C][C][C@@][Branch2][Ring2][#Branch2][C@@][Ring1][Branch1][Branch2][Ring2][Ring1][C][C][C@][C@H1][Ring1][=Branch1][C][C][C@@H1][C@][Ring1][=Branch1][Branch1][Ring2][C][Ring1][#Branch1][C][C][C@@H1][Branch1][N][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][O][C][C]
137349618,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,"The molecule is a glycophytoceramide having a 4-O-allyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.",158.0,16.7,"InChI=1S/C53H103NO9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(57)54-45(44-62-53-51(60)50(59)52(61-42-6-3)47(43-55)63-53)49(58)46(56)40-38-36-34-32-30-18-16-14-12-10-8-5-2/h6,45-47,49-53,55-56,58-60H,3-5,7-44H2,1-2H3,(H,54,57)/t45-,46+,47+,49-,50+,51+,52-,53-/m0/s1","N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-prop-2-enoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][N][C][O][C@@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C][C][=C][O][O][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
86289288,C/C=C\\1/C[C@H]([C@@](C(=O)OCC2=CC[NH+]3[C@H]2[C@@H](CC3)OC1=O)(C)O)C,The molecule is an organic cation obtained by protonation of the tertiary amino group of senecionine; major structure at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a senecionine.,77.3,1.1,"InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/p+1/b12-4-/t11-,14-,15-,18-/m1/s1","(1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione",
15924888,CC(=O)O[C@H]1C[C@@]2([C@@H]3[C@@H](CC[C@@]2(C[C@H]1OC(=O)C)O)[C@]4(CC[C@@H]([C@]4(C(=O)[C@H]3O)C)C5=COC(=O)C=C5)O)C,"The molecule is a defensive steroid lactone that is produced by males of the species Photinus pyralis. It is a 5beta-hydroxy steroid, a steroid ester, a 14beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 12-oxo steroid, a member of 2-pyranones, a steroid lactone and a secondary alpha-hydroxy ketone. It derives from a hydride of a 5beta-bufanolide.",157.0,0.6,"InChI=1S/C28H36O10/c1-14(29)37-19-11-25(3)22-18(7-9-27(25,34)12-20(19)38-15(2)30)28(35)10-8-17(16-5-6-21(31)36-13-16)26(28,4)24(33)23(22)32/h5-6,13,17-20,22-23,32,34-35H,7-12H2,1-4H3/t17-,18-,19+,20-,22-,23+,25-,26+,27+,28+/m1/s1","[(2S,3R,5S,8R,9S,10R,11S,13R,14S,17R)-3-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate",[C][C][=Branch1][C][=O][O][C@H1][C][C@@][Branch2][Branch1][N][C@@H1][C@@H1][Branch2][Ring1][Ring1][C][C][C@@][Ring1][=Branch1][Branch1][O][C][C@H1][Ring1][#Branch2][O][C][=Branch1][C][=O][C][O][C@][Branch2][Ring1][S][C][C][C@@H1][Branch1][S][C@][Ring1][Branch1][Branch1][#Branch2][C][=Branch1][C][=O][C@H1][Ring2][Ring1][Ring2][O][C][C][=C][O][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C]
71464507,CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,"The molecule is an O-acylcarnitine having (11Z)-eicoseneoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.",66.4,8.9,"InChI=1S/C27H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/b13-12-",3-[(Z)-icos-11-enoyl]oxy-4-(trimethylazaniumyl)butanoate,
174734,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCOCC6C#N)O,"The molecule is a member of morpholines, a nitrile, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an antineoplastic agent. It derives from a doxorubicin.",216.0,2.0,"InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15?,18-,20-,22-,27+,32-/m0/s1","4-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]morpholine-3-carbonitrile",[C][C@H1][C@H1][Branch2][=Branch1][=C][C@H1][Branch2][Branch1][S][C][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@H1][C][C@@][Branch2][Ring2][=Branch2][C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=Branch2][=O][C][=Branch1][=Branch1][=C][C][=C][Ring1][Branch2][O][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][N][C][C][O][C][C][Ring1][=Branch1][C][#N][O]
5169,C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)O,"The molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogens at positions 2, 4, and 5 are replaced by 4-hydroxyphenyl, pyridin-4-yl, and 4-fluorophenyl groups, respectively. It is a widely used inhibitor of mitogen-activated protein kinase (MAPK) alpha and beta. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an apoptosis inducer. It is a member of imidazoles, a member of phenols, a member of pyridines and an organofluorine compound.",61.8,3.7,"InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)",4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenol,[C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][#C][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F][O]
53477625,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O,"The molecule is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.",366.0,-7.9,"InChI=1S/C28H48N2O21/c1-7(35)29-13-18(40)22(12(6-34)45-25(13)44)49-28-21(43)24(17(39)11(5-33)48-28)51-26-14(30-8(2)36)23(16(38)10(4-32)46-26)50-27-20(42)19(41)15(37)9(3-31)47-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-,23-,24+,25?,26+,27+,28+/m1/s1","N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",[C][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch2][Branch1][#C][C@@H1][Branch2][Branch1][#Branch2][C@H1][Branch2][Branch1][Ring2][O][C@H1][Ring1][=Branch1][O][C@H1][C@H1][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring2][Ring1][O][C@H1][Branch1][Branch1][C@@H1][Ring1][=Branch1][O][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][Branch1][=C][C@@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][O][C][O][C][O][O][C][O][O][O][C@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O]
518964,C(C(=O)[O-])Cl,The molecule is a haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid. It derives from an acetate. It is a conjugate base of a chloroacetic acid.,40.1,1.1,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1",2-chloroacetate,[C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][Cl]
103996,CC(=O)NC1=CC(=C(C=C1)Cl)N,"The molecule is an anilide that is N-phenylacetamide substituted by an amino group at position 3 and a chloro group at position 4 respectively. It is an anilide, a member of acetamides, a substituted aniline and a member of monochlorobenzenes.",55.1,1.5,"InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)",N-(3-amino-4-chlorophenyl)acetamide,[C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl][N]
46846236,CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O,The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of octanoic acid. It has a role as a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of a S-octanoyl-4'-phosphopantetheine(2-).,188.0,1.0,"InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1","S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] octanethioate",[C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O]
11313622,C1=CC=C(C=C1)CN2C(=O)N(SC2=O)C3=CC=CC4=CC=CC=C43,"The molecule is a member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranuclear palsy. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, a neuroprotective agent, an anti-inflammatory agent and an apoptosis inducer. It is a member of naphthalenes, a member of benzenes and a thiadiazolidine.",65.9,4.3,"InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2","4-benzyl-2-naphthalen-1-yl-1,2,4-thiadiazolidine-3,5-dione",[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=Branch1][S][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
6857451,[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O,The molecule is an idarate(2-) that is the conjugate base of L-idarate(1-). It is a conjugate base of a L-idarate(1-). It is an enantiomer of a D-idarate(2-).,161.0,-1.8,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m0/s1","(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate",[C@H1][Branch1][=C][C@@H1][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O][Branch1][#Branch2][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][O]
122391271,C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O)N,The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucuronosyl and beta-D-glucosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.,222.0,-7.2,"InChI=1S/C14H25NO12/c15-1-2-24-13-9(21)7(19)10(4(3-16)25-13)26-14-8(20)5(17)6(18)11(27-14)12(22)23/h4-11,13-14,16-21H,1-3,15H2,(H,22,23)/t4-,5+,6+,7-,8-,9-,10-,11+,13-,14-/m1/s1","(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",[C][Branch2][Branch1][Ring1][C][O][C@H1][C@@H1][Branch2][Ring2][O][C@H1][Branch2][Ring2][=Branch1][C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][=Branch1][C][=O][O][O][O][O][O][O][N]
6436639,CC(C)(C)[C@@H](/C(=C\\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O,"The molecule is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of (R)-uniconazole; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising (R)-uniconazole and uniconazole-P. It has a role as a plant growth retardant, an antifungal agrochemical and an EC 1.14.13.78 (ent-kaurene oxidase) inhibitor. It is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol, a conazole fungicide and a triazole fungicide. It is an enantiomer of a (R)-uniconazole.",50.9,3.6,"InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1","(E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol",
70698388,CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)NCCC(=O)OC(=O)C3=CC=CC=C3)O,"The molecule is a carbamate ester of thymidine in which the 5'-hydroxy group has been esterified with [3-(benzoyloxy)-3-oxopropyl]carbamic acid, It derives from a thymidine.",161.0,-0.1,"InChI=1S/C21H23N3O9/c1-12-10-24(20(29)23-18(12)27)16-9-14(25)15(32-16)11-31-21(30)22-8-7-17(26)33-19(28)13-5-3-2-4-6-13/h2-6,10,14-16,25H,7-9,11H2,1H3,(H,22,30)(H,23,27,29)/t14-,15+,16+/m0/s1","3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonylamino]propanoyl benzoate",[C][C][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C@H1][C][C@@H1][Branch2][Ring1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
5479539,CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-],"The molecule is a fourth-generation cephalosporin antibiotic having 6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cyclopentapyridine and a cephalosporin.",208.0,0.9,"InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1","(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",
62712,O.[O-]S(=O)(=O)[O-].[Fe+2],"The molecule is a hydrate that is the monohydrate form of iron(2+) sulfate. It is obtained from the heptahydrate by heating above 65℃. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in solid-dosage treatments; for liquid-dosage treatments, the heptahydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous).",89.6,,"InChI=1S/Fe.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2",iron(2+);sulfate;hydrate,[O].[O-1][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[Fe+2]
72193699,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC(=O)O)O,The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of a 3-oxodecanedioyl-CoA(5-).,443.0,-4.6,"InChI=1S/C31H50N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19,24-26,30,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/t19-,24-,25-,26+,30-/m1/s1","10-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-8,10-dioxodecanoic acid",[C][C][Branch1][C][C][Branch2][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][O][O]
71627173,CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCCOCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)CCSSCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(=O)[C@H](CC4=CC=CC=C4)C[C@H]([C@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)O,"The molecule is an organic disulfide that is L-685,458 in which the C-terminal amide group is coupled to a biotin moiety via a long linker containing the disulfide group. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is an organic disulfide, a polyether, a secondary alcohol, a carbamate ester and a monocarboxylic acid amide. It derives from a biotin and a L-685,458.",462.0,4.9,"InChI=1S/C82H130N10O20S3/c1-61(2)53-67(88-77(98)65(54-62-21-9-6-10-22-62)57-70(93)66(55-63-23-11-7-12-24-63)91-81(102)112-82(3,4)5)79(100)89-68(56-64-25-13-8-14-26-64)78(99)87-33-20-38-106-42-46-108-45-41-105-37-19-32-85-75(97)59-111-50-48-109-47-49-110-58-74(96)84-31-18-36-104-40-44-107-43-39-103-35-17-30-83-73(95)29-51-114-115-52-34-86-72(94)28-16-15-27-71-76-69(60-113-71)90-80(101)92-76/h6-14,21-26,61,65-71,76,93H,15-20,27-60H2,1-5H3,(H,83,95)(H,84,96)(H,85,97)(H,86,94)(H,87,99)(H,88,98)(H,89,100)(H,91,102)(H2,90,92,101)/t65-,66+,67+,68+,69+,70-,71+,76+/m1/s1","tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[2-[2-[2-[2-[3-[2-[2-[3-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyldisulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate",[C][C][Branch1][C][C][C][C@@H1][Branch2][Branch2][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][O][C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][S][S][C][C][N][C][=Branch1][C][=O][C][C][C][C][C@H1][C@@H1][C@H1][Branch1][Branch1][C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch2][Ring1][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O]
419775,COC1=C(C=C2C3CC4=CC(=C(C=C4C(N3)CC2=C1)OC)OC)OC,"The molecule is a racemate comprising equimolar amounts of (R,R)- and (S,S)-pavine. It has a role as a plant metabolite. It contains a (R,R)-pavine and a (S,S)-pavine. It is a conjugate base of a pavine(1+).",49.0,2.8,"InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3","4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene",[C][O][C][=C][Branch2][Ring2][Ring2][C][=C][C][C][C][=C][C][=Branch2][Ring1][Branch2][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][N][Ring1][#Branch2][C][C][Ring1][=N][=C][Ring1][P][O][C][O][C][O][C]
445125,C1CSS[C@H]1CCCCC(=O)O,"The molecule is the (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems. It is a lipoic acid, a heterocyclic fatty acid, a thia fatty acid and a member of dithiolanes. It derives from an octanoic acid. It is an enantiomer of a (R)-lipoic acid.",87.9,1.7,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1",5-[(3S)-dithiolan-3-yl]pentanoic acid,[C][C][S][S][C@H1][Ring1][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
442422,C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O,"The molecule is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 3-oxo-prop-1-en-2yl group at position 5. It has been found to occur in pheromones of insects such as aphids. It has a role as an animal metabolite, a plant metabolite and a volatile oil component. It is a dialdehyde, an olefinic compound and an iridoid monoterpenoid.",34.1,1.5,"InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1","(1R,2S,5S)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde",[C][C@H1][C][C][C@@H1][Branch1][=Branch1][C@@H1][Ring1][Branch1][C][=O][C][=Branch1][C][=C][C][=O]
71508666,CC/C=C\\C[C@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)O)O)O,"The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, a neuroprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of an aspirin-triggered protectin D1(1-).",77.8,4.0,"InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1","(4Z,7Z,10R,11E,13E,15Z,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid",
86583413,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O,The molecule is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-stearoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:0(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphoserine.,173.0,3.6,"InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/t21-,22+/m1/s1",(2S)-2-azaniumyl-3-[[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][O]
72715816,CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O,"The molecule is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. It has a role as a metabolite. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, an aromatic ether, a methyl ester and an acenoquinone. It derives from an aklavinone. It is a conjugate base of a 4-O-methylrhodomycin D(1+).",195.0,3.1,"InChI=1S/C29H33NO11/c1-5-29(37)10-15(41-16-9-13(30)23(31)11(2)40-16)18-19(22(29)28(36)39-4)27(35)20-21(26(18)34)25(33)17-12(24(20)32)7-6-8-14(17)38-3/h6-8,11,13,15-16,22-23,31,34-35,37H,5,9-10,30H2,1-4H3/t11-,13-,15-,16-,22-,23+,29+/m0/s1","methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate",[C][C][C@][Branch2][=Branch1][=Branch1][C][C@@H1][Branch2][Ring2][#C][C][=C][Branch1][#Branch2][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch2][Ring1][=N][=C][C][=Branch1][Branch1][=C][Ring1][O][O][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][Ring1][Branch2][O][C][O][O][C@H1][C][C@@H1][Branch1][N][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][N][O]
135563791,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)[O-])[O-])[O-])[O-])[O-])[O-],"The molecule is cyclic hexaadenylate; major species at pH 7.3. It is a cyclic oligonucleotide, an organophosphate oxoanion and an adenyl ribonucleotide.",946.0,-15.8,"InChI=1S/C60H72N30O36P6/c61-43-25-49(73-7-67-43)85(13-79-25)55-31(91)37-19(115-55)1-109-127(97,98)122-38-20(116-56(32(38)92)86-14-80-26-44(62)68-8-74-50(26)86)2-111-129(101,102)124-40-22(118-58(34(40)94)88-16-82-28-46(64)70-10-76-52(28)88)4-113-131(105,106)126-42-24(120-60(36(42)96)90-18-84-30-48(66)72-12-78-54(30)90)6-114-132(107,108)125-41-23(119-59(35(41)95)89-17-83-29-47(65)71-11-77-53(29)89)5-112-130(103,104)123-39-21(3-110-128(99,100)121-37)117-57(33(39)93)87-15-81-27-45(63)69-9-75-51(27)87/h7-24,31-42,55-60,91-96H,1-6H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,61,67,73)(H2,62,68,74)(H2,63,69,75)(H2,64,70,76)(H2,65,71,77)(H2,66,72,78)/p-6/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,55-,56-,57-,58-,59-,60-/m1/s1","(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-8,17,26,35,44,53-hexakis(6-aminopurin-9-yl)-3,12,21,30,39,48-hexaoxido-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontane-9,18,27,36,45,54-hexol",[C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch2][#C][O][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch2][N][S][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch2][#Branch2][Branch1][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch2][#Branch1][#Branch2][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch2][Ring2][#C][O][C][C@@H1][C@H1][Branch2][Ring1][N][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][Ring2][O][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][O][O][P][=Branch1][C][=O][Branch1][Branch1][O][Ring2][=Branch2][=C][O-1][O-1][O-1][O-1][O-1][O-1]
49791945,C1=C(N=CN1C2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)CC(=O)[O-],The molecule is trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid.,180.0,-3.3,"InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-3/t6-,8-,9-,10?/m1/s1","2-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]acetate",[C][=C][Branch2][Ring1][S][N][=C][N][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][P][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][O][C][C][=Branch1][C][=O][O-1]
56845520,CC1=CSC(=C1N([C@H](C)COC)C(=O)CCl)C,"The molecule is a 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide that has R configuration. It is the inactive enantiomer; its (active) enantiomer is the herbicide known as dimethenamid-P; the racemate is the herbicide dimethenamid. It is an enantiomer of a dimethenamid-P.",57.8,2.6,"InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m1/s1","2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide",[C][C][=C][S][C][=Branch2][Ring1][Ring2][=C][Ring1][Branch1][N][Branch1][Branch2][C@H1][Branch1][C][C][C][O][C][C][=Branch1][C][=O][C][Cl][C]
70698350,CC1C2=N[C@@](CC3=C([C@](C(=[NH+]3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C,The molecule is a precorrin carboxylic acid anion that is the hexaanion of precorrin-7. It is a conjugate base of a precorrin-7.,332.0,4.4,"InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-6/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1","3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate",
86289619,CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,The molecule is an N-acylphytosphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid and a phytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion.,151.0,8.4,"InChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/t33-,34+,36-/m0/s1","2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][O]
60834,CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl,The molecule is a duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has a role as an antidepressant. It contains a (S)-duloxetine.,49.5,,"InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1",(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride,[C][N][C][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2].[Cl]
9889323,C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],The molecule is a polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has a role as an explosive. It is a N-nitro compound and a polycyclic cage.,294.0,2.8,InChI=1S/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H,"2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane",[C][C][N][Branch2][Branch1][Branch1][C][C][Branch1][=Branch2][N][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][N][Branch2][Ring1][S][C][Branch1][=Branch2][N][Ring1][N][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][N][Ring1][P][N+1][=Branch1][C][=O][O-1][N][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1]
17204,CCN(CC)C1=CC=C(C=C1)N=NC2=CC=CC=C2,"The molecule is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has a role as a dye and a mutagen. It is a member of azobenzenes, a tertiary amino compound and a substituted aniline.",28.0,5.3,"InChI=1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3","N,N-diethyl-4-phenyldiazenylaniline",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3617485,CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC,"The molecule is an organic cation that is phenoxazin-5-ium substituted by methyl, amino and diethylamino groups at positions 2, 3 and 7 respectively. The tetrachlorozincate salt salt is the histological dye 'brilliant cresyl blue'.",50.6,1.9,"InChI=1S/C17H19N3O/c1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14/h6-10,18H,4-5H2,1-3H3/p+1",(7-amino-8-methylphenoxazin-3-ylidene)-diethylazanium,[C][C][N+1][=Branch2][Ring1][=N][=C][C][=C][C][=N][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][O][C][Ring1][N][=C][Ring1][S][C][C]
24755496,[H+].[H+].C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-],The molecule is a tricarboxylic acid monoanion. It is a conjugate base of a homoisocitric acid. It is a conjugate acid of a homoisocitrate(2-).,141.0,,"InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-1","hydron;1-hydroxybutane-1,2,4-tricarboxylate",[H+1].[H+1].[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][O-1]
91851341,C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O,The molecule is a glycosylglucose consisting of an alpha-L-arabinopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-arabinopyranose and a beta-D-glucose.,169.0,-4.1,"InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10+,11-/m0/s1","(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,4,5-triol",[C][C@@H1][Branch2][Ring2][Branch1][C@@H1][Branch2][Ring1][S][C@H1][Branch2][Ring1][O][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][#C][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][O][C@H1][Ring1][=Branch1][O][C][O][O][O][O][O][O]
224389,C(CC(=O)O)C(CC(=O)O)N,"The molecule is an amino dicarboxylic acid that is adipic acid in which one of the hydrogens at position 3 is replaced by an amino group. It is a beta-amino acid, an amino dicarboxylic acid and a gamma-amino acid. It derives from an adipic acid.",101.0,-3.6,"InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)",3-aminohexanedioic acid,[C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N]
53356665,C/C(=C\\CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/CC/C=C(/C)\\CO,"The molecule is an L-cysteine thioether that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position. It derives from a S-farnesyl-L-cysteine.",109.0,1.2,"InChI=1S/C18H31NO3S/c1-14(7-5-9-16(3)12-20)6-4-8-15(2)10-11-23-13-17(19)18(21)22/h6,9-10,17,20H,4-5,7-8,11-13,19H2,1-3H3,(H,21,22)/b14-6+,15-10+,16-9-/t17-/m0/s1","(2R)-2-amino-3-[(2E,6E,10Z)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid",
440171,C1C(OP(=O)(O1)O)CO,"The molecule is the 1,2-cyclic phosphate derived from glycerol. It derives from a glycerol. It is a conjugate acid of a glycerol 1,2-cyclic phosphate(1-).",76.0,-1.9,"InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)","(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methanol",[C][C][Branch1][N][O][P][=Branch1][C][=O][Branch1][Ring2][O][Ring1][=Branch1][O][C][O]
70678705,CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).",389.0,0.8,"InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenethioate",
122164861,CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.",286.0,14.1,"InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69-/m1/s1","[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate",
5321010,CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C,"The molecule is an organic heteropentacyclic compound and ent-kaurane diterpenoid with formula C20H28O6 isolated from the leaves of the medicinal herb Rabdosia rubescens. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an apoptosis inducer, an anti-asthmatic agent, a plant metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an enone, a cyclic hemiketal, a secondary alcohol and an ent-kaurane diterpenoid.",107.0,0.1,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1","(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",[C][C][Branch2][Ring2][P][C][C][C@@H1][Branch2][Ring2][#Branch2][C@][C@@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][P][C@][Branch2][Ring1][=Branch1][C@][C@H1][Ring1][=Branch1][C][C][C@H1][Branch1][Branch1][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=C][C][Ring1][#Branch2][=O][Branch1][Branch1][O][C][Ring1][P][O][O][O][C]
25201443,CC(CC(=O)[O-])[NH3+],The molecule is an amino acid zwitterion that is 3-aminobutanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid.,67.8,-2.4,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",3-azaniumylbutanoate,[C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][NH3+1]
131801223,CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC2=CC=CC=C2)O)O,The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 21-phenylhenicosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.,169.0,14.8,"InChI=1S/C51H93NO9/c1-2-3-4-5-6-7-8-18-21-24-27-33-38-44(54)47(56)43(41-60-51-50(59)49(58)48(57)45(40-53)61-51)52-46(55)39-34-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-30-35-42-36-31-29-32-37-42/h29,31-32,36-37,43-45,47-51,53-54,56-59H,2-28,30,33-35,38-41H2,1H3,(H,52,55)/t43-,44+,45+,47-,48-,49-,50+,51-/m0/s1","N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][C][C@H1][Branch2][Branch1][=N][C@H1][Branch2][Ring1][Branch2][C][O][C@@H1][C@@H1][Branch1][P][C@H1][Branch1][=N][C@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C][O][O][O][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O]
688070,C1=CC(=CC=C1/C=C/C(=O)O)C(F)(F)F,The molecule is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.,37.3,3.0,"InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+",(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid,[C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F]
5462311,[B],"The molecule is a nonmetal atom, a boron group element atom and a metalloid atom. It has a role as a micronutrient.",0.0,,InChI=1S/B,boron,[BH0]
91698819,CCCCCCCCCCCCCC(=O)CC(=O)CCCC,The molecule is a beta-diketone that is icosane in which the methylene hydrogens at positions 5 and 7 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane.,34.1,7.4,"InChI=1S/C20H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h3-18H2,1-2H3","icosane-5,7-dione",[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C]
442426,C[C@H]1CC[C@@H]([C@@H]1C=O)[C@@H](C)C=O,"The molecule is an iridodial that is (1R,2R)-2-[(2R)-1-oxopropan-2-yl]cyclopentanecarbaldehyde substituted by a methyl group at position 2 (2S-stereoisomer). It has a role as a plant metabolite.",34.1,1.6,"InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1","(1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carbaldehyde",[C][C@H1][C][C][C@@H1][Branch1][=Branch1][C@@H1][Ring1][Branch1][C][=O][C@@H1][Branch1][C][C][C][=O]
47499,CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O,The molecule is a broad-spectrum oxacephem antibiotic in which the oxazine ring is substituted with a tetrazolylthiomethyl group and the azetidinone ring carries methoxy and 2-carboxy-2-(4-hydroxyphenyl)acetamido substituents. It has a role as an antibacterial drug. It is an oxacephem and a cephalosporin.,232.0,-0.6,"InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1","(6R,7R)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",[C][N][C][=Branch1][=Branch1][=N][N][=N][Ring1][Branch1][S][C][C][=C][Branch2][Ring2][#C][N][C@@H1][Branch2][Ring2][Branch1][C@@][Branch1][Branch1][C][Ring1][Ring2][=O][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][O][C][O][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][O]
8184,CCCCCCCCCCCO,The molecule is a fatty alcohol that is undecane substituted by a hydroxy group at position 1. It has a role as a metabolite. It is a fatty alcohol and a primary alcohol.,20.2,4.6,"InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3",undecan-1-ol,[C][C][C][C][C][C][C][C][C][C][C][O]
135460129,CN(C)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+],"The molecule is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'. It has a role as a fluorochrome and a histological dye.",103.0,0.2,"InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6,17H,1-2H3,(H2,16,21)/p+1","[7-(dimethylamino)-3,4-dioxo-10H-phenoxazine-1-carbonyl]azanium",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][NH3+1]