introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is dianion of alpha,alpha-trehalose 6-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate base of an alpha,alpha-trehalose 6-phosphate.
IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1O[C@H](O[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][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][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@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
Topological polar surface area: 242.0
XLogP: -6.0
The molecule is a glutathione conjugate obtained by formation of a thioselenide link between the thiol group of glutathione and the selenol group of 1-seleno-N-acetyl-D-galactosamine. It has a role as a human xenobiotic metabolite. It is an organoselenium compound, a thioselenide, a glutathione conjugate and a monosaccharide derivative. It derives from a N-acetyl-beta-D-galactosamine.
IUPAC name: (2S)-5-[[(2R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]selanylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[Se]SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][Se][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30N4O11SSe/c1-7(24)21-13-15(29)14(28)10(5-23)33-18(13)35-34-6-9(16(30)20-4-12(26)27)22-11(25)3-2-8(19)17(31)32/h8-10,13-15,18,23,28-29H,2-6,19H2,1H3,(H,20,30)(H,21,24)(H,22,25)(H,26,27)(H,31,32)/t8-,9-,10+,13+,14-,15+,18-/m0/s1
Topological polar surface area: 283.0
The molecule is the diisononyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester.
IUPAC name: bis(7-methyloctyl) benzene-1,2-dicarboxylate
SMILES: CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
Topological polar surface area: 52.6
XLogP: 9.6
The molecule is an amino disaccharide that is alpha-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-glucose.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a non-proteinogenic alpha-amino acid that is cyclopentane substituted at position 1 by amino and carboxy groups. It has a role as an EC 2.5.1.6 (methionine adenosyltransferase) inhibitor.
IUPAC name: 1-aminocyclopentane-1-carboxylic acid
SMILES: NC1(C(=O)O)CCCC1
SELFIES: [N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
Topological polar surface area: 63.3
XLogP: -2.6
The molecule is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a N-oleoylsphingosine 1-phosphate(2-).
IUPAC name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enyl] dihydrogen phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(O)=N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CCCCCCCCCCCCC
SELFIES: [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][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b18-17-,31-29+/t34-,35+/m0/s1
Topological polar surface area: 116.0
XLogP: 11.9
The molecule is an erythrose phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a D-erythrose. It is a conjugate base of a D-erythrose 4-phosphate.
IUPAC name: [(2R,3R)-2,3-dihydroxy-4-oxobutyl] phosphate
SMILES: O=C[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1
Topological polar surface area: 130.0
XLogP: -3.5
The molecule is a trichlorophenol with phenolic substituents on positions 2, 4 and 6. It has a role as a carcinogenic agent. It is a conjugate acid of a 2,4,6-trichlorophenolate.
IUPAC name: 2,4,6-trichlorophenol
SMILES: Oc1c(Cl)cc(Cl)cc1Cl
SELFIES: [O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
Topological polar surface area: 20.2
XLogP: 3.7
The molecule is a unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a docosenoate. It is a conjugate base of an erucic acid.
IUPAC name: (Z)-docos-13-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=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][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H42O2/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,(H,23,24)/p-1/b10-9-
Topological polar surface area: 40.1
XLogP: 10.1
The molecule is an alkylglycerol that is 1-palmityl-2-methyl-sn-glycerol carrying an additional oleoyl substituent at position 3. It is an alkylglycerol and a monoacylglycerol. It derives from an oleic acid.
IUPAC name: [(2R)-3-hexadecoxy-2-methoxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCC)OC
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][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C]
InChI: InChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-38(39)42-36-37(40-3)35-41-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,37H,4-17,19,21-36H2,1-3H3/b20-18-/t37-/m1/s1
Topological polar surface area: 44.8
XLogP: 15.1
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from an alpha-linolenic acid and an all-cis-icosa-8,11,14-trienoic acid.
IUPAC name: [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\C/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][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C41H68O5/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/h6,8,11-14,17-19,21-22,24,39,42H,3-5,7,9-10,15-16,20,23,25-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-/t39-/m0/s1
Topological polar surface area: 72.8
XLogP: 12.7
The molecule is a trisaccharide consisting of beta-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic linkages. It derives from an alpha-lactose.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: 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
Topological polar surface area: 269.0
XLogP: -6.9
The molecule is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an indole alkaloid, an aromatic ether, a member of phenols, a methyl ester and an organic heteropentacyclic compound. It derives from a jerantinine A.
IUPAC name: methyl (1R,12S,19S)-12-ethyl-4-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: CC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)[C@@H]32
SELFIES: [C][C][C@][C][C][C][N][C][C][C@][Branch2][Ring2][Ring1][C][=Branch1][=N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#C][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][Ring2][Ring1][C][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H28N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h10-11,20,23,25H,4-9,12H2,1-3H3/t20-,21-,22-/m0/s1
Topological polar surface area: 71.0
XLogP: 3.1
The molecule is a cyclic ketone and a ketoaldehyde. It has a role as an angiogenesis inhibitor. It derives from a cyclohexanone and a fumagalone.
IUPAC name: (1S,2S,3S)-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]-4-oxocyclohexane-1-carbaldehyde
SMILES: CO[C@@H]1C(=O)CC[C@H](C=O)[C@H]1/C(C)=C/CCC(C)C
SELFIES: [C][O][C@@H1][C][=Branch1][C][=O][C][C][C@H1][Branch1][Ring1][C][=O][C@H1][Ring1][=Branch2][/C][Branch1][C][C][=C][/C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1
Topological polar surface area: 43.4
XLogP: 3.0
The molecule is a HDoHE obtained by hydroxylation at position 2 of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a hydroxydocosahexaenoic acid and a homoallylic alcohol. 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)-22-hydroxydocosahexaenoate.
IUPAC name: (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosa-4,7,10,13,16,19-hexaenoic acid
SMILES: O=C(O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO
SELFIES: [O][=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][O]
InChI: InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15-
Topological polar surface area: 57.5
XLogP: 5.0
The molecule is a linear octasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6).
IUPAC name: (3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5R)-5-[[(2S,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]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[C@@H]6[C@@H](OC[C@H]7O[C@H](OC[C@H]8OC(O)[C@@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][#Branch2][Ring1][O][C][C@H1][O][C@H1][Branch2][=Branch2][C][O][C][C@H1][O][C@H1][Branch2][#Branch1][P][O][C][C@H1][O][C@H1][Branch2][=Branch1][S][O][C][C@H1][O][C@H1][Branch2][Branch1][#C][O][C@@H1][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][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@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][P][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][Ring1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][N][O]
InChI: InChI=1S/C43H72O36/c44-1-9-17(46)27(56)35(43(73-9)70-8-12-20(49)26(55)34(63)41(74-12)65-3-11-19(48)25(54)28(57)36(64)71-11)79-42-33(62)24(53)16(78-42)7-69-40-32(61)23(52)15(77-40)6-68-39-31(60)22(51)14(76-39)5-67-38-30(59)21(50)13(75-38)4-66-37-29(58)18(47)10(2-45)72-37/h9-64H,1-8H2/t9-,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+/m1/s1
Topological polar surface area: 563.0
XLogP: -14.0
The molecule is an alkane comprising of two carbon atoms. It has a role as a refrigerant and a plant metabolite. It is a gas molecular entity and an alkane.
IUPAC name: ethane
SMILES: CC
SELFIES: [C][C]
InChI: InChI=1S/C2H6/c1-2/h1-2H3
Topological polar surface area: 0.0
XLogP: 1.3
The molecule is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8, with further acylation of the hydroxy group at position 8 by a but-2-enoyl group. Multiplolide B was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. The epoxide group has cis-configuration, but its configuration relative to the other substituents was not established. It has a role as a metabolite and an antifungal agent. It is a lactone, an epoxide and a secondary alcohol.
IUPAC name: [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate
SMILES: C/C=C/C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2/C=C/[C@@H]1O
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][/C][=C][/C@@H1][Ring1][=N][O]
InChI: InChI=1S/C14H18O6/c1-3-4-12(16)19-11-7-8(2)18-14(17)13-10(20-13)6-5-9(11)15/h3-6,8-11,13,15H,7H2,1-2H3/b4-3+,6-5+/t8-,9+,10?,11-,13?/m1/s1
Topological polar surface area: 85.4
XLogP: 1.0
The molecule is a tetrasaccharide consisting of beta-L-rhamnose having a alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-beta-D-galactosyl moiety attached at the 4-position with an additional 2-glycerylphosphate group attached to the galactosyl residue. It is an oligosaccharide phosphate and a tetrasaccharide derivative.
IUPAC name: 1,3-dihydroxypropan-2-yl [(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-4-yl] hydrogen phosphate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]3C)O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(=O)(O)OC(CO)CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch1][N][O][C@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Ring1][=Branch2][C][O][C@H1][Branch1][Ring1][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][Ring2][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][Ring1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][C][O]
InChI: InChI=1S/C27H49O24P/c1-7-12(32)14(34)18(38)25(44-7)49-23-22(51-52(41,42)50-9(3-28)4-29)21(48-26-19(39)15(35)13(33)10(5-30)45-26)11(6-31)46-27(23)47-20-8(2)43-24(40)17(37)16(20)36/h7-40H,3-6H2,1-2H3,(H,41,42)/t7-,8-,10+,11+,12-,13+,14+,15-,16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27-/m0/s1
Topological polar surface area: 383.0
XLogP: -8.8
The molecule is a benzimidazolecarboxylic acid that is candesartan in which the ethoxy group has been replaced by a hydroxy group. It is the inactive metabolite of the anti-hypertensive drug, candesartan. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is a benzimidazolecarboxylic acid and a biphenylyltetrazole.
IUPAC name: 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
SMILES: O=C(O)c1cccc2nc(O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][N][=C][Branch1][C][O][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P][C][Ring2][Ring1][N][=Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)
Topological polar surface area: 124.0
XLogP: 2.6
The molecule is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a hepoxilin A3(1-).
IUPAC name: (5Z,9E)-8-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
SMILES: CCCCC/C=C\C[C@@H]1O[C@H]1/C=C/C(O)C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][O][C@H1][Ring1][Ring1][/C][=C][/C][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: 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
Topological polar surface area: 70.1
XLogP: 4.1
The molecule is a carbohydrate acid derivative anion that is the conjugate base of trans-3-hydroxycotinine beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a trans-3-hydroxycotinine beta-D-glucuronide.
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R,5S)-1-methyl-2-oxo-5-pyridin-3-ylpyrrolidin-3-yl]oxyoxane-2-carboxylate
SMILES: CN1C(=O)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1c1cccnc1
SELFIES: [C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/p-1/t8-,9+,10-,11-,12+,13-,16+/m0/s1
Topological polar surface area: 153.0
XLogP: -1.0
The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups. It has a role as an indicator. It is a nitrobenzoic acid and an organic disulfide.
IUPAC name: 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
SMILES: O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=Branch2][S][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
Topological polar surface area: 217.0
XLogP: 2.7
The molecule is an amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group. It has a role as an antimicrobial agent, an antibacterial drug and a nephrotoxin. It is an alpha-D-glucoside, an aminoglycoside, a carboxamide and an amino cyclitol glycoside. It derives from a kanamycin A. It is a conjugate base of an amikacin(4+).
IUPAC name: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
SMILES: NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
SELFIES: [N][C][C][C@H1][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1
Topological polar surface area: 332.0
XLogP: -7.9
The molecule is a sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract. It contains a succinate(2-).
IUPAC name: disodium;butanedioate
SMILES: O=C([O-])CCC(=O)[O-].[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O-1].[Na+1].[Na+1]
InChI: InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2
Topological polar surface area: 80.3
The molecule is a glyceraldehyde 3-phosphate. It has a role as a mouse metabolite. It derives from a D-glyceraldehyde. It is a conjugate acid of a D-glyceraldehyde 3-phosphate(2-). It is an enantiomer of a L-glyceraldehyde 3-phosphate.
IUPAC name: [(2R)-2-hydroxy-3-oxopropyl] dihydrogen phosphate
SMILES: O=C[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1
Topological polar surface area: 104.0
XLogP: -2.7