introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4. It is a tautomer of a 2H-pyrrole and a 1H-pyrrole.
IUPAC name: 3H-pyrrole
SMILES: C1=CN=CC1
SELFIES: [C][=C][N][=C][C][Ring1][Branch1]
InChI: InChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2
Topological polar surface area: 12.4
XLogP: -0.1
The molecule is an alpha-amino-acid anion. It is a conjugate base of a histidine. It is a conjugate acid of a histidinate(2-).
IUPAC name: 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILES: NC(Cc1cnc[nH]1)C(=O)[O-]
SELFIES: [N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1
Topological polar surface area: 94.8
XLogP: -2.6
The molecule is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an environmental contaminant, a xenobiotic and a herbicide. It is a pyrazolooxadiazepine, an organic hydroxy compound and a member of benzenes.
IUPAC name: 8-(2,6-diethyl-4-methylphenyl)-9-hydroxy-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILES: CCc1cc(C)cc(CC)c1-c1c(O)n2n(c1=O)CCOCC2
SELFIES: [C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][=Branch2][C][=C][Branch1][C][O][N][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,21H,4-9H2,1-3H3
Topological polar surface area: 53.0
XLogP: 3.1
The molecule is a 4-hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-D-xylonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-D-xylonic acid.
IUPAC name: (2R,3S,4R)-2,3,4-trihydroxy-5-phosphonatooxypentanoate
SMILES: O=C([O-])[C@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][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/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3+,4-/m1/s1
Topological polar surface area: 173.0
XLogP: -3.4
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-allose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-allose 6-phosphate.
IUPAC name: [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
SMILES: O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][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/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m0/s1
Topological polar surface area: 170.0
XLogP: -4.7
The molecule is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.
IUPAC name: 7H-purin-6-amine
SMILES: Nc1nc[nH]c2ncnc1-2
SELFIES: [N][C][N][=C][NH1][C][=N][C][=N][C][=Ring1][=Branch2][Ring1][Branch1]
InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
Topological polar surface area: 80.5
XLogP: -0.1
The molecule is a methy-amino acid that is L-tryptophan substituted at the N(alpha)-position by a methyl group and at the 4-position by a 3-methylbut-2-enyl group. It is a L-tryptophan derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-abrine zwitterion.
IUPAC name: (2S)-2-(methylamino)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
SMILES: CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(=O)O
SELFIES: [C][N][C@@H1][Branch2][Ring1][Branch2][C][C][=C][NH1][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=C][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1
Topological polar surface area: 65.099
XLogP: 1.2
The molecule is a prostaglandin Falpha that is prostaglandin F2alpha in which the carboxylic acid function has been converted to the corresponding isopropyl ester and the 3-hydroxy-1-octenyl side-chain is substituted by 3,3-difluoro-4-phenoxybut-1-enyl. Used for treatment of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension. It has a role as a prostaglandin receptor agonist. It is a prostaglandins Falpha, an organofluorine compound and an isopropyl ester. It derives from a prostaglandin F2alpha.
IUPAC name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILES: CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][F][Branch1][C][F][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1
Topological polar surface area: 76.0
XLogP: 4.5
The molecule is a dichlorocatechol in which the two chloro groups are located at positions 3 and 6. It is a conjugate acid of a 3,6-dichlorocatechol(1-).
IUPAC name: 3,6-dichlorobenzene-1,2-diol
SMILES: Oc1c(Cl)ccc(Cl)c1O
SELFIES: [O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O]
InChI: InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
Topological polar surface area: 40.5
XLogP: 2.8
The molecule is an alicyclic ketone that is cyclopentanone substituted at position 3 by a cyano group. It is an alicyclic ketone and an aliphatic nitrile.
IUPAC name: 3-oxocyclopentane-1-carbonitrile
SMILES: N#CC1CCC(=O)C1
SELFIES: [N][#C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1]
InChI: InChI=1S/C6H7NO/c7-4-5-1-2-6(8)3-5/h5H,1-3H2
Topological polar surface area: 40.9
XLogP: -0.2
The molecule is a monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a tert-butyl group at position 4 (the trans-stereoisomer). It has a role as a metabolite. It derives from a hydride of a cyclohexane.
IUPAC name: 4-tert-butylcyclohexane-1-carboxylic acid
SMILES: CC(C)(C)C1CCC(C(=O)O)CC1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
Topological polar surface area: 37.3
XLogP: 3.3
The molecule is a thiochromane that is 3,4-dihydro-2H-1-benzothiopyran S,S-dioxide in which the hydrogens at position 4 are both replaced by methyl groups, the hydrogens at position 7 is replaced by a heptyloxy group, while the hydrogen at position 6 is replaced by a 1-phenylprop-1-en-2-yl group, the phenyl group of which is substituted at the para position by a carboxy group. It is a selective antagonist for retinoic acid receptor alpha. It has a role as a retinoic acid receptor alpha antagonist and an apoptosis inducer. It is a thiochromane, a sulfone, a member of benzoic acids and an aromatic ether.
IUPAC name: 4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
SMILES: CCCCCCCOc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCS2(=O)=O
SELFIES: [C][C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][/C][Branch1][C][C][=C][/C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][S][Ring2][Ring1][=Branch1][=Branch1][C][=O][=O]
InChI: InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)/b20-17+
Topological polar surface area: 89.0
XLogP: 7.7
The molecule is triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a corticosteroid, a cyclic ketal, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.
IUPAC name: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
SELFIES: [C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@][Ring1][P][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=N]
InChI: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1
Topological polar surface area: 93.1
XLogP: 2.7
The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having 15-(ethyldisulfanyl)pentadecanoyl as the 6-O-acyl group. It is an organic disulfide and a cholesteryl 6-O-acyl-beta-D-galactoside.
IUPAC name: [(2R,3R,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 15-(ethyldisulfanyl)pentadecanoate
SMILES: CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][S][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C50H88O7S2/c1-7-58-59-32-19-17-15-13-11-9-8-10-12-14-16-18-23-44(51)55-34-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(5)37(33-38)24-25-39-41-27-26-40(36(4)22-20-21-35(2)3)50(41,6)31-29-42(39)49/h24,35-36,38-43,45-48,52-54H,7-23,25-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,43-,45+,46+,47-,48-,49+,50-/m1/s1
Topological polar surface area: 156.0
XLogP: 13.9
The molecule is a peptide zwitterion that is the dizwitterionic form of angiotensin (1-9) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite, an antihypertensive agent, a cardioprotective agent and a rat metabolite. It is a tautomer of an angiotensin (1-9).
IUPAC name: (3S)-3-azaniumyl-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxylato-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][P][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/t31-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1
Topological polar surface area: 476.0
XLogP: -0.9
The molecule is a bilin that consists of 8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin bearing two oxo substituents at positions 1 and 19. It has a role as a phytochrome chromophore.
IUPAC name: 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILES: C/C=C1C(=C\c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)\N=C(O)C\1C
SELFIES: [C][/C][=C][C][=Branch2][Branch1][O][=C][\C][NH1][C][Branch2][Ring2][Branch1][/C][=C][\NH1][/C][=Branch1][P][=C][\C][=N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][C][Branch1][C][C][=C][Ring1][S][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][S][C][\N][=C][Branch1][C][O][C][-\Ring2][Ring2][Branch2][C]
InChI: InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7-,24-13-,27-14-,28-15-
Topological polar surface area: 161.0
XLogP: 2.5
The molecule is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and an ether. It derives from a hydride of an ursane.
IUPAC name: (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
SMILES: CO[C@@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]12
SELFIES: [C][O][C@@H1][C][=C][C@@H1][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C][C][C@@][Ring1][=N][Branch1][C][C][C@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@@H1][Ring2][Ring1][#C][Ring1][#C]
InChI: InChI=1S/C31H52O2/c1-19-10-13-28(5)16-17-30(7)21(25(28)20(19)2)18-22(33-9)26-29(6)14-12-24(32)27(3,4)23(29)11-15-31(26,30)8/h18-20,22-26,32H,10-17H2,1-9H3/t19-,20+,22-,23+,24+,25+,26-,28-,29+,30-,31-/m1/s1
Topological polar surface area: 29.5
XLogP: 8.4
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid.
IUPAC name: methyl 3,4-dihydroxybenzoate
SMILES: COC(=O)c1ccc(O)c(O)c1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
Topological polar surface area: 66.8
XLogP: 1.5
The molecule is a HODE that consists of (10E,12Z)-octadecadienoic acid with the hydroxy substituent located at position 9. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a 9-HODE(1-).
IUPAC name: (10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
SMILES: CCCCC/C=C\C=C\C(O)CCCCCCCC(=O)O
SELFIES: [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]
InChI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
Topological polar surface area: 57.5
XLogP: 5.3
The molecule is a member of the class of phosphonic acids that is phosphonic acid substituted by an aminomethyl group. It is a metabolite of the herbicide glyphosate. It is a one-carbon compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of an (aminomethyl)phosphonate(1-).
IUPAC name: aminomethylphosphonic acid
SMILES: NCP(=O)(O)O
SELFIES: [N][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
Topological polar surface area: 83.6
XLogP: -4.7
The molecule is a mannotriose that is alpha-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranoside. It derives from an alpha-D-Manp-(1->4)-alpha-D-Manp and an alpha-D-Manp-(1->2)-alpha-D-Manp.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](CO)O[C@@H]2O)[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][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][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch1][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)9(24)11(26)17(31-4)33-14-6(3-21)30-16(29)15(13(14)28)34-18-12(27)10(25)8(23)5(2-20)32-18/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: -6.3
The molecule is a secondary amino compound that is tyramine in which the hydrogen of the phenolic hydroxy group has been replaced by a methyl group. It has a role as a metabolite. It is a secondary amino compound and an aromatic ether. It derives from a 4-methoxyphenylethylamine, a N-methyltyramine and a tyramine.
IUPAC name: 2-(4-methoxyphenyl)-N-methylethanamine
SMILES: CNCCc1ccc(OC)cc1
SELFIES: [C][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C10H15NO/c1-11-8-7-9-3-5-10(12-2)6-4-9/h3-6,11H,7-8H2,1-2H3
Topological polar surface area: 21.3
XLogP: 1.7
The molecule is a monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an isovaleric acid.
IUPAC name: 2-(4-chlorophenyl)-3-methylbutanoic acid
SMILES: CC(C)C(C(=O)O)c1ccc(Cl)cc1
SELFIES: [C][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
Topological polar surface area: 37.3
XLogP: 3.4
The molecule is an imidazolyl carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It is a 2-hydroxy monocarboxylic acid and an imidazolyl carboxylic acid. It derives from a rac-lactic acid.
IUPAC name: 2-hydroxy-3-imidazol-1-ylpropanoic acid
SMILES: O=C(O)C(O)Cn1ccnc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][N][C][=C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)
Topological polar surface area: 75.4
XLogP: -1.1
The molecule is a bile acid anion that is the conjugate base of hyocholic acid, obtained bye deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite, a rat metabolite and a mouse metabolite. It is a conjugate base of a hyocholic acid.
IUPAC name: (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]pentanoate
SMILES: C[C@H](CCC(=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][Branch2][C][C][C][=Branch1][C][=O][O-1][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/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
Topological polar surface area: 101.0
XLogP: 4.6
The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.
IUPAC name: (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILES: C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][=C][C][C][C@@H1][Branch1][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N]
InChI: InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carboxyphenyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of pyrimidines, an organochlorine pesticide, an aromatic ether and a sulfamoylbenzoate.
IUPAC name: 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILES: COc1cc(Cl)nc(N=C(O)NS(=O)(=O)c2ccccc2C(=O)O)n1
SELFIES: [C][O][C][=C][C][Branch1][C][Cl][=N][C][Branch2][Ring1][O][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)
Topological polar surface area: 156.0
XLogP: 2.0