introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-beta-L-mycarose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-mycarose.
IUPAC name: [(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]
InChI: InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10-,11+,12+,13+,14-,17+/m0/s1
Topological polar surface area: 237.0
XLogP: -3.8
The molecule is a dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has a role as a human metabolite and a plant metabolite. It is a dihydroxyphenylacetic acid and a member of hydroquinones. It derives from a phenylacetic acid. It is a conjugate acid of a homogentisate.
IUPAC name: 2-(2,5-dihydroxyphenyl)acetic acid
SMILES: O=C(O)Cc1cc(O)ccc1O
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Topological polar surface area: 77.8
XLogP: 0.5
The molecule is an oxo dicarboxylic acid that is 3-carboxy-6-oxoocta-2,4-dienoic acid carrying additional hydroxy and methyl substituents at positions 2 and 7 respectively. It is an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and an olefinic compound. It is a conjugate acid of a 2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate.
IUPAC name: (Z)-2-hydroxy-3-[(Z)-4-methyl-3-oxopent-1-enyl]but-2-enedioic acid
SMILES: CC(C)C(=O)/C=C\C(C(=O)O)=C(\O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][/C][=C][\C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][\O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/b4-3-,8-6-
Topological polar surface area: 112.0
XLogP: 1.1
The molecule is a member of the class of octahydronaphthalenes that is drimenol in which a hydrogen of the allylic methyl group has been replaced by a hydroxy group. It has a role as a quorum sensing inhibitor and a plant metabolite. It is a member of octahydronaphthalenes, a sesquiterpenoid, a homoallylic alcohol and an allylic alcohol. It derives from a drimenol. It derives from a hydride of a drimane.
IUPAC name: [(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
SMILES: CC1(C)CCC[C@]2(C)[C@@H](CO)C(CO)=CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][=C][C][C@@H1][Ring1][S][Ring1][O]
InChI: InChI=1S/C15H26O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,12-13,16-17H,4,6-10H2,1-3H3/t12-,13-,15+/m0/s1
Topological polar surface area: 40.5
XLogP: 2.7
The molecule is a D-alanine derivative in which one of the methyl hydrogens of D-alanine has been replaced by an acetyl group. It is a 2-amino-4-oxopentanoic acid and a D-alanine derivative. It is a tautomer of a (R)-2-amino-4-oxopentanoic acid zwitterion.
IUPAC name: (2R)-2-amino-4-oxopentanoic acid
SMILES: CC(=O)C[C@@H](N)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1
Topological polar surface area: 80.4
XLogP: -3.7
The molecule is a member of protoporphyrins. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a protoporphyrin.
IUPAC name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid
SMILES: C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Ring2][=C][=C][C][=N][C][=Branch2][Ring1][Branch2][=C][C][NH1][C][Branch1][=Branch2][C][=C][Ring2][Ring1][C][N-1][Ring1][S][=C][Branch1][C][C][C][=Ring1][=Branch2][C][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][C][C]
InChI: InChI=1S/C34H34N4O4/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)/p-2
Topological polar surface area: 102.0
XLogP: 4.3
The molecule is a member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
IUPAC name: (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(24)18-19-22(25)26/h3-5,8-14,16-17,20-21,23-24H,2,6-7,15,18-19H2,1H3,(H,25,26)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1
Topological polar surface area: 77.8
XLogP: 4.0
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 (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
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][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][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C41H74NO8P/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/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,14-12-,19-17-,20-18-/t39-/m1/s1
Topological polar surface area: 134.0
XLogP: 9.2
The molecule is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(3R)-jasmonyl]-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-jasmonyl]-L-isoleucine.
IUPAC name: (2S,3S)-3-methyl-2-[[2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate
SMILES: CC/C=C\CC1C(=O)CC[C@@H]1CC([O-])=N[C@H](C(=O)O)[C@@H](C)CC
SELFIES: [C][C][/C][=C][\C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][O-1][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C]
InChI: 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)/p-1/b7-6-/t12-,13+,14?,17-/m0/s1
Topological polar surface area: 86.3
XLogP: 3.3
The molecule is the S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH. It has a role as a human metabolite. It is a conjugate base of a (S)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyrate.
IUPAC name: (2S)-2-hydroxy-3-methylbutanoate
SMILES: CC(C)[C@H](O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m0/s1
Topological polar surface area: 60.4
XLogP: 1.2
The molecule is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol.
IUPAC name: (3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol
SMILES: CC(C)=CCC/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)CC[C@H](CC=C(C)C)C(C)(C)O
SELFIES: [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][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][C][C@H1][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C45H66O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-32,44,46H,15,23,33-35H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1
Topological polar surface area: 20.2
XLogP: 16.1
The molecule is an N-substituted diamine that is 1,4-phenylenediamine in which one hydrogen from each amino group is replaced by a phenyl group. It has a role as an antioxidant. It is a secondary amino compound and a N-substituted diamine. It derives from a p-aminodiphenylamine.
IUPAC name: 1-N,4-N-diphenylbenzene-1,4-diamine
SMILES: c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
SELFIES: [C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H
Topological polar surface area: 24.1
XLogP: 5.0
The molecule is an N-acetyl-alpha-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-alpha-D-glucosaminide. It derives from a 2-nitrophenol.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](Oc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1
Topological polar surface area: 154.0
XLogP: -1.2
The molecule is an aromatic ester that is methyl 2-hydroxy-4-methylbenzoate attached to a (6-methoxy-1,4-benzoquinon-2-yl)methyl group at position 6. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ester, a member of phenols, a methyl ester and a member of 1,4-benzoquinones.
IUPAC name: methyl 2-hydroxy-6-[(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-4-methylbenzoate
SMILES: COC(=O)c1c(O)cc(C)cc1CC1=CC(=O)C=C(OC)C1=O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=O]
InChI: InChI=1S/C17H16O6/c1-9-4-10(15(13(19)5-9)17(21)23-3)6-11-7-12(18)8-14(22-2)16(11)20/h4-5,7-8,19H,6H2,1-3H3
Topological polar surface area: 89.9
XLogP: 2.6
The molecule is a 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has S-configuration at the chiral centre. It has a role as a teratogenic agent. It is an enantiomer of a (R)-thalidomide.
IUPAC name: 2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILES: O=C1N=C(O)CC[C@@H]1N1C(=O)c2ccccc2C1=O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1
Topological polar surface area: 83.6
XLogP: 0.3
The molecule is a monohydroxybenzoate that is the conjugate base of 3-bromo-4-hydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a benzoate. It is a conjugate base of a 3-bromo-4-hydroxybenzoic acid.
IUPAC name: 2-bromo-4-carboxyphenolate
SMILES: O=C(O)c1ccc([O-])c(Br)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][Br][=C][Ring1][Branch2]
InChI: InChI=1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)/p-1
Topological polar surface area: 60.4
XLogP: 2.4
The molecule is a dTDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar portion. It derives from a dTDP-L-mannose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-L-mannose(2-).
IUPAC name: [(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C16H24N2O15P2/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/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1
Topological polar surface area: 248.0
XLogP: -4.4
The molecule is the 6-O-sinapoyl derivative of D-glucono-1,5-lactone. It has a role as a plant metabolite. It derives from a D-glucono-1,5-lactone and a trans-sinapic acid.
IUPAC name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][O][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1
Topological polar surface area: 152.0
XLogP: -0.3
The molecule is a carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7. It is a saturated fatty acid, a carbocyclic fatty acid and a long-chain fatty acid.
IUPAC name: 7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid
SMILES: CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1
Topological polar surface area: 37.3
XLogP: 8.5
The molecule is an organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. It has a role as an IP3 receptor antagonist, a calcium channel blocker and a potassium channel opener. It is an organoboron compound and a primary amino compound.
IUPAC name: 2-diphenylboranyloxyethanamine
SMILES: NCCOB(c1ccccc1)c1ccccc1
SELFIES: [N][C][C][O][B][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2
Topological polar surface area: 35.2
The molecule is a monoatomic monocation obtained from potassium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental potassium, a monovalent inorganic cation and a monoatomic monocation.
IUPAC name: potassium(1+)
SMILES: [K+]
SELFIES: [K+1]
InChI: InChI=1S/K/q+1
Topological polar surface area: 0.0
The molecule is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. It is a conjugate base of a meclofenamic acid.
IUPAC name: 2-(2,6-dichloro-3-methylanilino)benzoate
SMILES: Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl
SELFIES: [C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][P][Cl]
InChI: 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)/p-1
Topological polar surface area: 52.2
XLogP: 5.8
The molecule is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.
IUPAC name: [(2R,3S,5R)-5-[6-[5-amino-3-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,3-diazinan-4-yl]-2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: CC1(N)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C1C1C=C2N1C(=O)N2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
SELFIES: [C][C][Branch1][C][N][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][Ring2][Ring1][Branch1][C][C][=C][N][Ring1][Ring2][C][=Branch1][C][=O][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N]
InChI: InChI=1S/C19H29N5O15P2/c1-19(20)15(24(17(28)21-16(19)27)14-4-9(26)11(39-14)6-37-41(33,34)35)7-2-12-22(7)18(29)23(12)13-3-8(25)10(38-13)5-36-40(30,31)32/h2,7-11,13-15,25-26H,3-6,20H2,1H3,(H,21,27,28)(H2,30,31,32)(H2,33,34,35)/t7?,8-,9-,10+,11+,13+,14+,15?,19?/m0/s1
Topological polar surface area: 291.0
XLogP: -8.8
The molecule is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is a conjugate base of an esomeprazole.
IUPAC name: 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide
SMILES: COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[n-]c2c1
SELFIES: [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S@@][=Branch1][C][=O][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][N-1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C17H18N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3/q-1/t24-/m0/s1
Topological polar surface area: 81.5
XLogP: 2.1
The molecule is a member of the class of 1,4-benzoquinones that is p-benzoquinone substituted by a methoxy group at position 2 and a 1-phenylallyl group at position 5. Isolated from the heartwood of Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enol ether and a member of 1,4-benzoquinones.
IUPAC name: 2-methoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILES: C=C[C@@H](C1=CC(=O)C(OC)=CC1=O)c1ccccc1
SELFIES: [C][=C][C@@H1][Branch1][P][C][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m1/s1
Topological polar surface area: 43.4
XLogP: 2.7
The molecule is a phosphatidylglycerol(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate hydroxy group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol.
IUPAC name: [(2R)-2,3-di(hexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [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][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/p-1/t35?,36-/m1/s1
Topological polar surface area: 152.0
XLogP: 12.1
The molecule is a hydroperoxyicosatrienoate that is the conjugate base of (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid.
IUPAC name: (8Z,11Z,14Z)-10-hydroperoxyicosa-8,11,14-trienoate
SMILES: CCCCC/C=C\C/C=C\C(/C=C\CCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][Branch1][=C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-6-7-10-13-16-19(24-23)17-14-11-8-9-12-15-18-20(21)22/h6-7,13-14,16-17,19,23H,2-5,8-12,15,18H2,1H3,(H,21,22)/p-1/b7-6-,16-13-,17-14-
Topological polar surface area: 69.6
XLogP: 6.6
The molecule is a hydrochloride resulting from the reaction of equimolar amounts of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile and hydrogen chloride. It has a role as a 5-hydroxytryptamine 2A receptor agonist. It contains a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+).
IUPAC name: 4-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,5-dimethoxybenzonitrile;hydrochloride
SMILES: COc1cc(CCNCc2ccccc2O)c(OC)cc1C#N.Cl
SELFIES: [C][O][C][=C][C][Branch1][=C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring1][C][#N].[Cl]
InChI: InChI=1S/C18H20N2O3.ClH/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21;/h3-6,9-10,20-21H,7-8,12H2,1-2H3;1H
Topological polar surface area: 74.5
The molecule is trianion of 3-phosphoshikimic acid arising from deprotonation of the phosphate and carboxy groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It derives from a shikimate. It is a conjugate base of a 3-phosphoshikimic acid.
IUPAC name: (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate
SMILES: O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][=N]
InChI: InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1
Topological polar surface area: 153.0
XLogP: -2.3