introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the penta-anion resulting from the removal of a proton from each of the carboxylic acid groups of coenzyme F430. The major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a coenzyme F430.
IUPAC name: 3-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxylatoethyl)-18,29-bis(carboxylatomethyl)-5,23-dimethyl-14,25-dioxo-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoate;nickel
SMILES: C[C@@]12CC([O-])=N[C@@]13C[C@@H]1N=C(C[C@H]4N=C5C(=C([O-])CC[C@H]5[C@@H]4CC(=O)O)C4=NC(=CC(=N3)[C@H]2CCC(=O)[O-])[C@@H](CC(=O)O)[C@@H]4CCC(=O)[O-])[C@@](C)(CC([NH-])=O)[C@@H]1CCC(=O)[O-].[Ni]
SELFIES: [C][C@@][C][C][Branch1][C][O-1][=N][C@@][Ring1][=Branch1][C][C@@H1][N][=C][Branch2][=Branch1][Branch2][C][C@H1][N][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][C][O-1][C][C][C@H1][Ring1][#Branch1][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][=N][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][Branch1][=N][Ring2][Ring1][#Branch2][C@H1][Ring2][Ring1][S][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][NH1-1][=O][C@@H1][Ring2][Ring2][S][C][C][C][=Branch1][C][=O][O-1].[Ni]
InChI: InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/p-6/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1
Topological polar surface area: 328.0
The molecule is an icosanoid anion that is the conjugate base of 8,9-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an EET(1-). It is a conjugate base of an 8,9-EET.
IUPAC name: (Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate
SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: 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)/p-1/b7-6-,12-9-,13-10-
Topological polar surface area: 52.7
XLogP: 6.1
The molecule is a pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor.
IUPAC name: 4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES: N=c1ccn([C@H]2CC[C@@H](CO)O2)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch1][N][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][Branch1][C][O][=N][Ring1][=C]
InChI: InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
Topological polar surface area: 88.2
XLogP: -1.3
The molecule is a quassinoid that is the 15-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a triol. It derives from a bruceolide.
IUPAC name: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-3-propanoyloxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILES: CCC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C(=O)OC)OC[C@]32[C@@H]14
SELFIES: [C][C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][C][C@][Ring1][=N][Ring2][Ring1][=Branch2][C@@H1][Ring2][Ring1][=C][Ring1][=Branch2]
InChI: InChI=1S/C24H30O11/c1-5-13(26)35-16-18-23-8-33-24(18,21(31)32-4)19(29)15(28)17(23)22(3)7-11(25)14(27)9(2)10(22)6-12(23)34-20(16)30/h10,12,15-19,27-29H,5-8H2,1-4H3/t10-,12+,15+,16+,17+,18+,19-,22-,23+,24+/m0/s1
Topological polar surface area: 166.0
XLogP: -0.1
The molecule is a member of the class of xanthones that is xanthone which is substituted by hydroxy groups at positions 1, 3, 5, and 8. A natural product found particularly in Iris nigricans and Gentiana campestris. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a mutagen, an antioxidant and a radical scavenger. It is a member of xanthones and a tetrol. It derives from a xanthone.
IUPAC name: 1,3,5,8-tetrahydroxyxanthen-9-one
SMILES: O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][Branch2]
InChI: InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
Topological polar surface area: 107.0
XLogP: 2.1
The molecule is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a member of acetophenones and a member of methoxybenzenes. It derives from an acetophenone.
IUPAC name: 1-(3,4,5-trimethoxyphenyl)ethanone
SMILES: COc1cc(C(C)=O)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C]
InChI: InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
Topological polar surface area: 44.8
XLogP: 1.2
The molecule is an methoxyisoflavone having methoxy substituents at the 6- and 2'-positions, a hydroxy group at position 7 and a methylenedioxy moiety at the 4'- and 5'-positions. It is a methoxyisoflavone, a member of 7-hydroxyisoflavones and a member of benzodioxoles. It derives from an isoflavone. It is a conjugate acid of a dalpatein(1-).
IUPAC name: 7-hydroxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
SMILES: COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O
SELFIES: [C][O][C][=C][C][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][=Branch2][=C][O][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3
Topological polar surface area: 83.4
XLogP: 2.6
The molecule is a cephalosporin having [4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl and {(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino side groups located at positions 3 and 7 respectively. The N-phospho prodrug of ceftaroline, a broad-spectrum antibiotic active against methicillin-resistant Staphylococcus aureus (MRSA). It is used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a prodrug. It is an iminium betaine, a cephalosporin, a member of 1,3-thiazoles, an oxime O-ether, a member of thiadiazoles and an organic phosphoramidate. It derives from a ceftaroline.
IUPAC name: (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CCO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nc(=NP(=O)([O-])O)s[nH]1
SELFIES: [C][C][O][/N][=C][Branch2][Branch1][=Branch1][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][=Branch1][S][C][=N][C][Branch1][N][C][=C][C][=N+1][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][S][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][=N][C][=Branch1][#Branch2][=N][P][=Branch1][C][=O][Branch1][C][O-1][O][S][NH1][Ring1][#Branch2]
InChI: InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1
Topological polar surface area: 330.0
XLogP: 2.3
The molecule is conjugate base of N(4)-phosphoagmatine arising from deprotonation of the N-phospho group and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N(4)-phosphoagmatine.
IUPAC name: diaminomethylidene-[4-(phosphonatoamino)butyl]azanium
SMILES: N=C(N)NCCCCNP(=O)([O-])O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][N][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)/p-1
Topological polar surface area: 141.0
XLogP: -2.8
The molecule is a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid. It has a role as an anabolic agent and an antineoplastic agent.
IUPAC name: (2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)CC1=O
SELFIES: [C][C@@H1][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1
Topological polar surface area: 37.3
XLogP: 4.2
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA.
IUPAC name: [(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-[(9Z,12Z,15Z)-3-oxoicosa-9,12,15-trienoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(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-]
SELFIES: [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-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][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][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]
InChI: 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/h7-8,10-11,13-14,27-28,30,34-36,40,52-53H,4-6,9,12,15-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b8-7-,11-10-,14-13-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 417.0
XLogP: 0.0
The molecule is a cholanic acid conjugate anion that is the conjugate base of glycohyocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycohyocholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-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]acetate
SMILES: C[C@H](CCC([O-])=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/p-1/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1
Topological polar surface area: 130.0
XLogP: 3.9
The molecule is the sodium salt of cephapirin. A first-generation cephalosporin antibiotic, it is effective against gram-negative and gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci. It has a role as an antibacterial drug. It is a cephalosporin and an organic sodium salt. It contains a cephapirin(1-).
IUPAC name: sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C([O-])CSc3ccncc3)[C@H]2SC1.[Na+]
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][=C][Branch1][C][O-1][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1].[Na+1]
InChI: InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1
Topological polar surface area: 179.0
The molecule is a glycosylxylose consisting of beta-D-glucopyranuronic acid and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a glycosylxylose and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a D-xylopyranose.
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch1][P][O][C@@H1][C][O][C][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][C][O]
InChI: InChI=1S/C11H18O11/c12-3-2(1-20-10(19)6(3)15)21-11-7(16)4(13)5(14)8(22-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18)/t2-,3+,4+,5+,6-,7-,8+,10?,11-/m1/s1
Topological polar surface area: 186.0
XLogP: -3.9
The molecule is an anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue It has a role as a metabolite and an antioxidant. It is an anthocyanin cation, a beta-D-glucoside and an aromatic ether. It derives from a petunidin.
IUPAC name: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][=O+1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][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][C][Branch1][C][O][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
Topological polar surface area: 191.0
The molecule is an amino disaccharide that consists of N-acetyl-6-O-sulfo-beta-D-glucosamine having a 6-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.
IUPAC name: [(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]methyl hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C14H25NO17S2/c1-4(16)15-7-9(18)12(6(30-13(7)21)3-29-34(25,26)27)32-14-11(20)10(19)8(17)5(31-14)2-28-33(22,23)24/h5-14,17-21H,2-3H2,1H3,(H,15,16)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1
Topological polar surface area: 302.0
XLogP: -6.1
The molecule is a organic phosphoramidate that is guanosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the side chain amino group of N(alpha)-acetyl-L-lysine methyl ester. It is a L-lysine derivative, an organic phosphoramidate, a member of acetamides and a methyl ester. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-).
IUPAC name: N-[(5S)-5-acetamido-6-methoxy-6-oxohexyl]-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphonamidic acid
SMILES: COC(=O)[C@H](CCCCNP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(=N)[nH]c32)[C@H](O)[C@@H]1O)N=C(C)O
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring2][S][C][C][C][C][N][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/t10-,11+,13+,14+,17+/m0/s1
Topological polar surface area: 249.0
XLogP: -2.9
The molecule is a compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3 It contains a chromium(3+).
IUPAC name: chromium(3+);trisulfate
SMILES: O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Cr+3].[Cr+3]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Cr+3].[Cr+3]
InChI: InChI=1S/2Cr.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6
Topological polar surface area: 266.0
The molecule is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine A; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine A.
IUPAC name: [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate
SMILES: CC(=O)O[C@@H]1[C@@H]2c3cccc4c3C(=C[NH2+]4)C[C@H]2N(C)C[C@@H]1C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][NH2+1][Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][C@@H1][Ring1][P][C]
InChI: InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1
Topological polar surface area: 46.5
XLogP: 2.8
The molecule is a disaccharide that is D-mannitol in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside. It is a member of carbohydrates and carbohydrate derivatives and a glycosylmannose. It derives from a D-mannitol and an alpha-D-mannose.
IUPAC name: (2R,3R,4R,5R)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][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][O]
InChI: 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
Topological polar surface area: 201.0
XLogP: -5.2
The molecule is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid A, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent and an antimalarial. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid and an organobromine compound.
IUPAC name: (9S,10S,10aR)-9-bromo-10-[(3E)-4,8-dimethylnona-3,7-dienyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILES: CC(C)=CCC/C(C)=C/CC[C@@]1(C)[C@@H]2Cc3cc(C(=O)O)ccc3OC=C2CC[C@@H]1Br
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][=C][Ring1][=C][C][C][C@@H1][Ring2][Ring1][Ring1][Br]
InChI: InChI=1S/C27H35BrO3/c1-18(2)7-5-8-19(3)9-6-14-27(4)23-16-22-15-20(26(29)30)10-12-24(22)31-17-21(23)11-13-25(27)28/h7,9-10,12,15,17,23,25H,5-6,8,11,13-14,16H2,1-4H3,(H,29,30)/b19-9+/t23-,25+,27+/m1/s1
Topological polar surface area: 46.5
XLogP: 7.5
The molecule is a fatty alcohol that is undecane carrying a single hydroxy substituent at position 2. It has a role as a plant metabolite. It derives from a hydride of an undecane.
IUPAC name: undecan-2-ol
SMILES: CCCCCCCCCC(C)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][C][C][O]
InChI: InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
Topological polar surface area: 20.2
XLogP: 4.5
The molecule is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of ()-quinic acid with two molecules of trans-caffeic acid. It has a role as a plant metabolite. It is a quinic acid and an alkyl caffeate ester. It derives from a trans-caffeic acid and a (-)-quinic acid. It is a conjugate acid of a 1,3-dicaffeoylquinate.
IUPAC name: (1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
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][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)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Topological polar surface area: 211.0
XLogP: 1.5
The molecule is a member of the class of cinnamaldehydes carrying a hexyl substituent at the alpha-position. It derives from an (E)-cinnamaldehyde.
IUPAC name: (2E)-2-benzylideneoctanal
SMILES: CCCCCC/C(C=O)=C\c1ccccc1
SELFIES: [C][C][C][C][C][C][/C][Branch1][Ring1][C][=O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+
Topological polar surface area: 17.1
XLogP: 4.8