introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a purine ribonucleoside 5'-diphosphate having adenine as the nucleobase. It has a role as a human metabolite and a fundamental metabolite. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of an ADP(3-) and an ADP(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 233.0
XLogP: -4.6
The molecule is an alpha-L-arabinofuranoside resulting from the formal condensation of the 6-hydroxy group of beta-D-glucopyranose with the anomeric hydroxy group of alpha-L-arabinofuranose.
IUPAC name: (2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][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][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-3-5(13)9(17)11(21-3)19-2-4-6(14)7(15)8(16)10(18)20-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10+,11+/m0/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is an amino disaccharide consisting of 2-O-sulfo-alpha-L-idopyranuronic acid and 2-acetamido-D-galatopyranose residues joined by a (1->3) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a carbohydrate acid derivative and a member of acetamides. It derives from a N-acetyl-D-galactosamine and a 2-O-sulfo-alpha-L-idopyranuronic acid.
IUPAC name: (2R,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C14H23NO15S/c1-3(17)15-5-9(6(18)4(2-16)27-13(5)23)28-14-11(30-31(24,25)26)8(20)7(19)10(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8+,9-,10-,11-,13?,14-/m1/s1
Topological polar surface area: 267.0
XLogP: -4.3
The molecule is a HETE anion that is the conjugate base of 9-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HETE.
IUPAC name: (5Z,7E,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+
Topological polar surface area: 60.4
XLogP: 5.8
The molecule is a myo-inositol bisphosphate. It has a role as a human metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3-biphosphate(4-).
IUPAC name: [(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@@H]1C(O)[C@H](OP(=O)(O)O)[C@@H](O)C(O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1?,2-,3+,4?,5+,6-
Topological polar surface area: 214.0
XLogP: -5.9
The molecule is a 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position. It has a role as a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound.
IUPAC name: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one
SMILES: CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
SELFIES: [C][N][C][=Branch1][C][=O][C][Branch1][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
Topological polar surface area: 52.9
XLogP: 2.4
The molecule is dianion of beta-L-arabinose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a beta-L-arabinose 1-phosphate.
IUPAC name: [(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] phosphate
SMILES: O=P([O-])([O-])O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1
Topological polar surface area: 142.0
XLogP: -3.8
The molecule is a quinolinemonocarboxylic acid that is quinaldic acid which is substituted by a hydroxy group at position 4 and by a chlorine at position 7. It is a potent NMDA glutamate receptor antagonist which antagonizes the strychnine-insensitive glycine site of the NMDA receptor. It also prevents neurodegeneration produced by quinolinic acid. It has a role as a neuroprotective agent and a NMDA receptor antagonist. It is an organochlorine compound and a quinolinemonocarboxylic acid.
IUPAC name: 7-chloro-4-oxo-1H-quinoline-2-carboxylic acid
SMILES: O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][N]
InChI: InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)
Topological polar surface area: 66.4
XLogP: 1.9
The molecule is a monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has a role as a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen and a non-steroidal anti-inflammatory drug. It is a secondary amino compound, an amino acid, a dichlorobenzene, an aromatic amine and a monocarboxylic acid. It derives from a phenylacetic acid and a diphenylamine. It is a conjugate acid of a diclofenac(1-).
IUPAC name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid
SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
Topological polar surface area: 49.3
XLogP: 4.4
The molecule is an aryl sulfate and an imidazopyrazine. It has a role as a luciferin. It derives from an Oplophorus luciferin. It is a conjugate acid of a Watasenia luciferin(2-). It derives from a hydride of an imidazo[1,2-a]pyrazine.
IUPAC name: [4-[[8-benzyl-3-hydroxy-6-(4-sulfooxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]phenyl] hydrogen sulfate
SMILES: O=S(=O)(O)Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(OS(=O)(=O)O)cc4)cn3c2O)cc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][C][N][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][=C][N][Ring2][Ring1][Branch2][C][=Ring2][Ring1][O][O][C][=C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,30H,14-15H2,(H,31,32,33)(H,34,35,36)
Topological polar surface area: 194.0
XLogP: 4.3
The molecule is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a glycosylglucose derivative.
IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES: O=S(=O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C12H22O17S2/c13-5-3(1-25-30(19,20)21)28-12(9(17)6(5)14)29-10-4(2-26-31(22,23)24)27-11(18)8(16)7(10)15/h3-18H,1-2H2,(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
Topological polar surface area: 293.0
XLogP: -6.1
The molecule is a linoleic acid hydroperoxide in which the hydroperoxy substituent is located at position 11R. It is a conjugate acid of an (11R)-11-hydroperoxylinoleate. It is an enantiomer of an (11S)-11-hydroperoxylinoleic acid.
IUPAC name: (9Z,11R,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid
SMILES: CCCCC/C=C\[C@H](/C=C\CCCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C@H1][Branch1][#C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m1/s1
Topological polar surface area: 66.8
XLogP: 5.5
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-4-methylvaleric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a 2-hydroxy fatty acid anion and a methyl-branched fatty acid anion. It derives from a valeric acid. It is a conjugate base of a 2-hydroxy-4-methylvaleric acid.
IUPAC name: 2-hydroxy-4-methylpentanoate
SMILES: CC(C)CC(O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1
Topological polar surface area: 60.4
XLogP: 1.5
The molecule is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 10'-position. It is an enal and an apo carotenoid.
IUPAC name: (2E,4E,6E,8E,10E,12E,14E)-4,9,13-trimethyl-15-(2,6,6-trimethylcyclohexen-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring1][#Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][O]
InChI: InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+
Topological polar surface area: 17.1
XLogP: 8.4
The molecule is the 2-(methoxycarbonylmethyl) derivative of fumaric acid. It is a dicarboxylic acid and a methyl ester. It derives from a fumaric acid. It is a conjugate acid of a (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-).
IUPAC name: (E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
SMILES: COC(=O)C/C(=C\C(=O)O)C(=O)O
SELFIES: [C][O][C][=Branch1][C][=O][C][/C][=Branch1][#Branch1][=C][\C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+
Topological polar surface area: 101.0
XLogP: -0.6
The molecule is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a 3,4-dihydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide.
IUPAC name: 5-(3,4-dihydroxyphenyl)-3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-1H-pyridin-2-one
SMILES: CC[C@H](C)C[C@H](C)C(=O)c1c(O)ncc(-c2ccc(O)c(O)c2)c1O
SELFIES: [C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][#C][O]
InChI: InChI=1S/C19H23NO5/c1-4-10(2)7-11(3)17(23)16-18(24)13(9-20-19(16)25)12-5-6-14(21)15(22)8-12/h5-6,8-11,21-22H,4,7H2,1-3H3,(H2,20,24,25)/t10-,11-/m0/s1
Topological polar surface area: 107.0
XLogP: 3.2
The molecule is the N(beta)-acetyl derivative of streptothricin F(3+); major microspecies at pH 7.3. It is a N-glycosyl compound and a member of acetamides. It derives from a streptothricin F(3+).
IUPAC name: [(4S)-6-[[(2R,3R,4S,5R,6R)-2-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-3-ium-2-yl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-acetamido-6-oxohexyl]azanium
SMILES: CC(O)=N[C@@H](CCC[NH3+])CC(O)=N[C@@H]1[C@H](O)[C@@H](OC(=[NH2+])O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2[C@H](O)CN=C(O)[C@H]2N1
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][C][C][NH3+1][C][C][Branch1][C][O][=N][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][O][C][=Branch1][C][=NH2+1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][=N][N][C][=N][C@@H1][C@H1][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Ring1][Branch2][N][Ring1][O]
InChI: InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p+2/t9-,10+,11+,13+,14-,15+,16-,17-,19+/m0/s1
Topological polar surface area: 275.0
XLogP: -5.8
The molecule is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Desialylated capsular polysaccharide of Streptococcus suis serotype 2
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@H]3C)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][=N][O][C@@H1][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][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][#C][C][C@@H1][Ring2][Ring2][#Branch2][O][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][Branch1][S][O]
InChI: InChI=1S/C38H65NO30/c1-8-28(32(69-36-25(55)21(51)17(47)11(4-41)62-36)27(57)37(59-8)67-30-13(6-43)60-33(58)23(53)22(30)52)65-38-26(56)31(18(48)12(5-42)63-38)68-34-15(39-9(2)45)19(49)29(14(7-44)64-34)66-35-24(54)20(50)16(46)10(3-40)61-35/h8,10-38,40-44,46-58H,3-7H2,1-2H3,(H,39,45)/t8-,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-/m0/s1
Topological polar surface area: 495.0
XLogP: -11.2
The molecule is a hydroxy fatty acid that is (9Z)-octadec-9-enoic (oleic) acid carrying a hydroxy substituent at position 12. It is a hydroxy fatty acid, a long-chain fatty acid, a hydroxy monounsaturated fatty acid, a homoallylic alcohol and a secondary alcohol. It derives from an oleic acid. It is a conjugate acid of a (9Z)-12-hydroxyoctadec-9-enoate.
IUPAC name: (Z)-12-hydroxyoctadec-9-enoic acid
SMILES: CCCCCCC(O)C/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-
Topological polar surface area: 57.5
XLogP: 5.7
The molecule is the organic sodium and potassium salt of L-tartaric acid (mol ratio 1:1:1). It has a role as a laxative. It is a potassium salt and an organic sodium salt. It contains a L-tartrate(2-).
IUPAC name: potassium;sodium;(2R,3R)-2,3-dihydroxybutanedioate
SMILES: O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[K+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1].[K+1].[Na+1]
InChI: InChI=1S/C4H6O6.K.Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1
Topological polar surface area: 121.0
The molecule is a butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configutation. The active enantiomer of the herbicide fluazifop-butyl, it is used as a post-emergence herbicide for the control grass weeds in various broad-leaved crops. It has a role as an agrochemical, a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It derives from a fluazifop-P. It is an enantiomer of a (S)-fluazifop-butyl.
IUPAC name: butyl (2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
SMILES: CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
SELFIES: [C][C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][P]
InChI: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1
Topological polar surface area: 57.6
XLogP: 4.5
The molecule is a member of the class of anthrapyrazoles that is anthra[1,9-cd]pyrazole substituted at position 6 by an oxo group. An inhibitor of c-Jun N-terminal kinase. It has a role as a c-Jun N-terminal kinase inhibitor. It is an anthrapyrazole, a cyclic ketone and an aromatic ketone.
IUPAC name: 14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
SMILES: O=C1c2ccccc2-c2n[nH]c3cccc1c23
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=C][C][=C][C][Ring1][#C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
Topological polar surface area: 45.8
XLogP: 2.7
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-selenomethionine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a L-selenomethionine.
IUPAC name: (2S)-2-azaniumyl-4-methylselanylbutanoate
SMILES: C[Se]CC[C@H](N)C(=O)O
SELFIES: [C][Se][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Topological polar surface area: 67.8
The molecule is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z)-icosenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (5Z)-icosenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(Z)-icos-5-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCC/C=C\CCCC(=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][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/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h17-18,28-30,34-36,40,51-52H,4-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b18-17-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: 2.6
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.9
The molecule is the conjugate base of ketomycolic acid type-2 (XII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
IUPAC name: (E,2R,3R,10S)-2-ethyl-3-hydroxy-5,10-dimethyl-9-oxododec-6-enoate
SMILES: CC[C@H](C)C(=O)C/C=C/C(C)C[C@@H](O)[C@@H](CC)C(=O)[O-]
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][/C][=C][/C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H28O4/c1-5-12(4)14(17)9-7-8-11(3)10-15(18)13(6-2)16(19)20/h7-8,11-13,15,18H,5-6,9-10H2,1-4H3,(H,19,20)/p-1/b8-7+/t11?,12-,13+,15+/m0/s1
Topological polar surface area: 77.4
XLogP: 3.4