introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic sodium salt that is the disodium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It is used in the hematoxylin phloxine saffron (HPS) stain, stains paneth cell granules in Lendrum's phloxine-tartrazine method, and can be used to demonstrate alcoholic hyaline. It has a role as a histological dye and a fluorochrome. It contains a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-).
IUPAC name: disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILES: O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C][=C][Branch1][C][Br][C][Branch1][C][O-1][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2].[Na+1].[Na+1]
InChI: InChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2
Topological polar surface area: 89.5
The molecule is a member of the class of chromenyliums that is chromenylium with a phenyl substituent at position 2. It derives from a chromenylium.
IUPAC name: 2-phenylchromenylium
SMILES: c1ccc(-c2ccc3ccccc3[o+]2)cc1
SELFIES: [C][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=O+1][Ring1][#Branch2][C][=C][Ring1][S]
InChI: InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1
Topological polar surface area: 1.0
The molecule is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (R)-enantiomer of orciprenaline. It is a conjugate base of a (R)-orciprenaline(1+). It is an enantiomer of a (S)-orciprenaline.
IUPAC name: 5-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
SMILES: CC(C)NC[C@H](O)c1cc(O)cc(O)c1
SELFIES: [C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1
Topological polar surface area: 72.7
XLogP: 0.7
The molecule is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, oleoyl and isoheptadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 53:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.
IUPAC name: [(2S)-1-(15-methylhexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [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][=Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][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]
InChI: InChI=1S/C56H102O6/c1-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-32-29-25-26-30-34-38-42-46-52(3)4)62-56(59)49-45-41-37-33-28-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,52-53H,5-12,14,16-18,23-51H2,1-4H3/b15-13-,21-19-,22-20-/t53-/m1/s1
Topological polar surface area: 78.9
XLogP: 21.8
The molecule is a hydrochloride obtained by reaction of memantine with one equivalent of hydrochloric acid. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as an antidepressant, an antiparkinson drug, a dopaminergic agent, a neuroprotective agent and a NMDA receptor antagonist. It contains a memantinium(1+).
IUPAC name: 3,5-dimethyladamantan-1-amine;hydrochloride
SMILES: CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl
SELFIES: [C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N].[Cl]
InChI: InChI=1S/C12H21N.ClH/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;/h9H,3-8,13H2,1-2H3;1H
Topological polar surface area: 26.0
The molecule is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid.
IUPAC name: (2R)-3-hydroxy-2-[(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]oxypropanoate
SMILES: O=C([O-])[C@@H](CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][Ring1][C][O][O][C@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C15H26O14/c16-1-4-7(18)9(20)11(22)14(27-4)26-3-6-8(19)10(21)12(23)15(29-6)28-5(2-17)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11-,12-,14+,15+/m1/s1
Topological polar surface area: 239.0
XLogP: -4.6
The molecule is a quinate that is the conjugate base of 1,3-dicaffeoylquinic acid. It has a role as a plant metabolite. It is a conjugate base of a 1,3-dicaffeoylquinic acid.
IUPAC name: (1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylate
SMILES: O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C@@][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Topological polar surface area: 214.0
XLogP: 2.2
The molecule is an iron(III) hydroxamate in which desferrialbomycin delta1(3-) is complexed to iron(III). It has a role as a bacterial metabolite, an antibacterial agent and an antimicrobial agent. It contains a desferrialbomycin delta1(3-).
IUPAC name: (2R,3S)-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]-3-hydroxypropanoic acid;iron
SMILES: CC(=O)N(O)CCC[C@H](N=C(O)[C@H](CCCN(O)C(C)=O)N=C(O)[C@@H](N)CCCN(O)C(C)=O)C(O)=N[C@@H](CO)C(O)=N[C@@H](C(=O)O)[C@H](O)[C@H]1S[C@@H](n2ccc(=O)n(C)c2=O)[C@H](O)[C@H]1O.[Fe]
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C@H1][Branch2][Ring2][#Branch2][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][S][C@@H1][Branch1][S][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C@H1][Branch1][C][O][C@H1][Ring1][#C][O].[Fe]
InChI: InChI=1S/C36H58N10O18S.Fe/c1-17(48)44(62)12-5-8-20(37)30(55)38-21(9-6-13-45(63)18(2)49)31(56)39-22(10-7-14-46(64)19(3)50)32(57)40-23(16-47)33(58)41-25(35(59)60)26(52)29-27(53)28(54)34(65-29)43-15-11-24(51)42(4)36(43)61;/h11,15,20-23,25-29,34,47,52-54,62-64H,5-10,12-14,16,37H2,1-4H3,(H,38,55)(H,39,56)(H,40,57)(H,41,58)(H,59,60);/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+;/m0./s1
Topological polar surface area: 448.0
The molecule is an acyl-CoA oxoanion that is the pentaanion of (3R)-hydroxyhexadecanedioyl-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 (3R)-hydroxyhexadecanedioyl-CoA.
IUPAC name: (14R)-16-[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]-14-hydroxy-16-oxohexadecanoate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-5/t24-,25-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 461.0
XLogP: -1.1
The molecule is a simplest memebr of the class of aurones that is 1-benzofuran-3(2H)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the Z-isomer). It is a cyclic ketone and a member of aurones.
IUPAC name: (2Z)-2-benzylidene-1-benzofuran-3-one
SMILES: O=C1/C(=C/c2ccccc2)Oc2ccccc21
SELFIES: [O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
InChI: InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10-
Topological polar surface area: 26.3
XLogP: 3.6
The molecule is an amino trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->6)-D-GlcNAcp and a beta-(1->6)-galactobiose.
IUPAC name: N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,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]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(23)21-9-13(27)11(25)7(35-18(9)32)3-33-20-17(31)15(29)12(26)8(37-20)4-34-19-16(30)14(28)10(24)6(2-22)36-19/h6-20,22,24-32H,2-4H2,1H3,(H,21,23)/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16-,17-,18?,19-,20-/m1/s1
Topological polar surface area: 278.0
XLogP: -6.9
The molecule is a glycoside that consists of an N-formyl-2,3-di-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.
IUPAC name: methyl 6-[(2S,3S,4S,5R,6R)-5-formamido-4-[(2R,3S,4S,5R,6R)-5-formamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhexanoate
SMILES: COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](OC)[C@@H]2OC)[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch2][Ring1][Branch2][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][Ring1][O][C][C@@H1][Ring1][N][O][C][C@@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C23H40N2O11/c1-13-16(24-11-26)19(18(29)22(34-13)33-10-8-6-7-9-15(28)30-3)36-23-21(32-5)20(31-4)17(25-12-27)14(2)35-23/h11-14,16-23,29H,6-10H2,1-5H3,(H,24,26)(H,25,27)/t13-,14-,16-,17-,18+,19+,20+,21+,22+,23-/m1/s1
Topological polar surface area: 160.0
XLogP: -0.7
The molecule is a organic chloride salt having oxythiamine as the counterion. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine(1+).
IUPAC name: 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one;chloride
SMILES: Cc1ncc(C[n+]2csc(CCO)c2C)c([O-])n1.Cl
SELFIES: [C][C][=N][C][=C][Branch1][#C][C][N+1][=C][S][C][Branch1][Ring2][C][C][O][=C][Ring1][Branch2][C][C][Branch1][C][O-1][=N][Ring1][P].[Cl]
InChI: InChI=1S/C12H15N3O2S.ClH/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17;/h5,7,16H,3-4,6H2,1-2H3;1H
Topological polar surface area: 93.8
The molecule is a 5-alkylresorcinol that is resorcinol which is substituted by a heptadecyl group at position 5. It is found in wheat bran. It has a role as an antineoplastic agent and a plant metabolite.
IUPAC name: 5-heptadecylbenzene-1,3-diol
SMILES: CCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1
SELFIES: [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][=C][Ring1][Branch2]
InChI: InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3
Topological polar surface area: 40.5
XLogP: 10.1
The molecule is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and D-glucosyl residues linked sequentially (1->3), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactosyl residue proximal to the reducing-end glucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-5-hydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-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-4-yl]oxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Branch1][N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-26(17(42)11(5-36)54-32(27)55-24-12(6-37)51-28(49)21(46)20(24)45)57-29-13(33-8(2)38)25(16(41)10(4-35)52-29)56-31-23(48)19(44)15(40)9(3-34)53-31/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/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-/m0/s1
Topological polar surface area: 416.0
XLogP: -9.0
The molecule is a member of biphenyls and a N-formyl amino acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a dityrosine.
IUPAC name: 3-[3-[5-(2-carboxy-2-formamidoethyl)-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanoic acid
SMILES: O=C(O)C(Cc1ccc(O)c(-c2cc(CC(N=CO)C(=O)O)ccc2O)c1)N=CO
SELFIES: [O][=C][Branch1][C][O][C][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][=C][C][Branch1][=N][C][C][Branch1][Ring2][N][=C][O][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=C][O][=C][Ring2][Ring1][=Branch1][N][=C][O]
InChI: InChI=1S/C20H20N2O8/c23-9-21-15(19(27)28)7-11-1-3-17(25)13(5-11)14-6-12(2-4-18(14)26)8-16(20(29)30)22-10-24/h1-6,9-10,15-16,25-26H,7-8H2,(H,21,23)(H,22,24)(H,27,28)(H,29,30)
Topological polar surface area: 173.0
XLogP: 1.3
The molecule is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,D-glucopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by (1->4) linkages with alpha, alpha, and beta configuration, respectively. Sequence: DUA2S-GlcNS6S-GlcA-GlcNS6S. It is an amino tetrasaccharide, a heparin tetrasaccharide and an oligosaccharide sulfate.
IUPAC name: (2R,3R,4S)-2-[(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-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]4COS(=O)(=O)O)O[C@@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)O1
SELFIES: [O][=C][Branch1][C][O][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Branch2][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring1][N][C][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring2][N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][Ring2][Branch1][#C]
InChI: InChI=1S/C24H38N2O35S5/c27-4-1-5(19(32)33)55-24(14(4)61-66(49,50)51)58-16-7(3-53-65(46,47)48)56-22(9(11(16)29)26-63(40,41)42)59-17-12(30)13(31)23(60-18(17)20(34)35)57-15-6(2-52-64(43,44)45)54-21(36)8(10(15)28)25-62(37,38)39/h1,4,6-18,21-31,36H,2-3H2,(H,32,33)(H,34,35)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t4-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,21-,22+,23+,24-/m0/s1
Topological polar surface area: 626.0
XLogP: -10.5
The molecule is a 2,3-dihydroxy-3-methylbutanoate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-2,3-dihydroxy-3-methylbutanoic acid.
IUPAC name: (2R)-2,3-dihydroxy-3-methylbutanoate
SMILES: CC(C)(O)[C@@H](O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1
Topological polar surface area: 80.6
XLogP: -0.2
The molecule is a heteropentacyclic compound that is (20alpha)-16,17-didehydro-18-oxayohimban which is substituted at position 16 by a methoxycarbonyl group and at position 19 by a methyl group. It is a metabolite found in several plant species. It has a role as a plant metabolite. It is a yohimban alkaloid, an organic heteropentacyclic compound and a methyl ester. It is a conjugate base of a tetrahydroalstonine(1+).
IUPAC name: methyl (1S,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][O][C@@H1][Branch1][C][C][C@@H1][C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@H1][Ring2][Ring1][=Branch1][Ring1][P]
InChI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
Topological polar surface area: 54.6
XLogP: 2.7
The molecule is the monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a 4-methyl-3-oxopentanoic acid.
IUPAC name: 4-methyl-3-oxopentanoate
SMILES: CC(C)C(=O)CC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1
Topological polar surface area: 57.2
XLogP: 1.3
The molecule is a sesquiterpenoid that is bisabolane having double bonds at positions 2 and 9 as well as a hydroxy substituent at position 7. It derives from a hydride of a bisabolane.
IUPAC name: (2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC=C(C)CC1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1
Topological polar surface area: 20.2
XLogP: 3.8
The molecule is an organic cation obtained by protonation 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 acid of a caldopentamine(4+).
IUPAC name: bis[3-(3-azaniumylpropylazaniumyl)propyl]azanium
SMILES: [NH3+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+]
SELFIES: [NH3+1][C][C][C][NH2+1][C][C][C][NH2+1][C][C][C][NH2+1][C][C][C][NH3+1]
InChI: 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+5
Topological polar surface area: 105.0
XLogP: -1.5
The molecule is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has a role as a metabolite and an allergen. It is an abietane diterpenoid, a monocarboxylic acid and a carbotricyclic compound. It derives from an abietic acid. It is a conjugate acid of a dehydroabietate.
IUPAC name: (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@][Ring1][#C][Ring1][#Branch2][C]
InChI: InChI=1S/C20H28O2/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/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1
Topological polar surface area: 37.3
XLogP: 5.6
The molecule is a hexacosenoic acid in which the double bond is located at position 9 and has Z configuration. It is a conjugate acid of a (17Z)-hexacosenoic acid.
IUPAC name: (Z)-hexacos-9-enoic acid
SMILES: CCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)O
SELFIES: [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]
InChI: InChI=1S/C26H50O2/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/h17-18H,2-16,19-25H2,1H3,(H,27,28)/b18-17-
Topological polar surface area: 37.3
XLogP: 10.8
The molecule is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5 and chloro groups at positions 3 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a conjugate acid of a 3,6-dichloropyridine-2,5-diol(1-).
IUPAC name: 3,6-dichloro-5-hydroxy-1H-pyridin-2-one
SMILES: Oc1cc(Cl)c(O)nc1Cl
SELFIES: [O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][N][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C5H3Cl2NO2/c6-2-1-3(9)4(7)8-5(2)10/h1,9H,(H,8,10)
Topological polar surface area: 49.3
XLogP: 2.2