introvoyz041/ChEBI-20-MM huggingface dataset:
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 (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-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] (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriaconta-12,15,18,21,24,27-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][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/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-40,44-46,50,59,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-,40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 409.0
XLogP: 3.6
The molecule is a pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15. It has a role as a bacterial xenobiotic metabolite. It is a pentol, a ketone and a secondary alcohol.
IUPAC name: (3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one
SMILES: CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O
SELFIES: [C][C][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1
Topological polar surface area: 118.0
XLogP: 2.9
The molecule is conjugate base of 5-chlorosalicylic acid. It is a chlorobenzoate and a hydroxybenzoate. It is a conjugate base of a 5-chlorosalicylic acid.
IUPAC name: 2-carboxy-4-chlorophenolate
SMILES: O=C(O)c1cc(Cl)ccc1[O-]
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O-1]
InChI: InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1
Topological polar surface area: 60.4
XLogP: 3.0
The molecule is a hydroxyeicosadienoic acid that consists of 11Z,13E-eicosatrienoic acid bearing a 15-hydroxy substituent. It is produced by non-enzymatic oxidation of 11,14-eicosadienoic acid. There are no reports in the literature of biological activity associated with 15-HEDE. It has a role as a metabolite.
IUPAC name: (11Z,13E)-15-hydroxyicosa-11,13-dienoic acid
SMILES: CCCCCC(O)/C=C/C=C\CCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+
Topological polar surface area: 57.5
XLogP: 6.4
The molecule is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Ile. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Ile.
IUPAC name: (2S,3S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-methylpentanoate
SMILES: CC[C@H](C)[C@H](N=C(O)CN=C(O)CN)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19N3O4/c1-3-6(2)9(10(16)17)13-8(15)5-12-7(14)4-11/h6,9H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,9-/m0/s1
Topological polar surface area: 126.0
XLogP: -2.3
The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-).
IUPAC name: [(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][=Branch1][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t17-,20+,21+,22?,23-,24+,25?/m1/s1
Topological polar surface area: 349.0
XLogP: -1.7
The molecule is a 1-O-alkyl-sn-glycerol that has octadecyl as the alkyl group. The S enantiomer of batilol. It is a batilol and a 1-O-alkyl-sn-glycerol.
IUPAC name: (2S)-3-octadecoxypropane-1,2-diol
SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1
Topological polar surface area: 49.7
XLogP: 7.6
The molecule is a quaternary ammonium ion has that has two methyl groups and a pentamethylene-1,5-diyl group attached to the nitrogen. Its salts are used as plant growth inhibitors. It has a role as an agrochemical, a Maillard reaction product and a plant growth retardant.
IUPAC name: 1,1-dimethylpiperidin-1-ium
SMILES: C[N+]1(C)CCCCC1
SELFIES: [C][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C7H16N/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3/q+1
Topological polar surface area: 0.0
XLogP: 1.1
The molecule is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a malvidin and a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: COc1cc(-c2oc3cc(O)cc(=O)c-3cc2O[C@@H]2O[C@H](C[O+]=C(O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][N][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][C][=Ring1][N][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O+1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][O][O]
InChI: InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m1/s1
Topological polar surface area: 206.0
The molecule is a disaccharide derivative consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and D-xylopyranose joined by a (1->4) glycosidic linkage. It is a glucosiduronic acid, a disaccharide derivative and an oligosaccharide sulfate.
IUPAC name: (2S,3R,4S,5R,6R)-3,5-dihydroxy-4-sulfooxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch1][P][O][C@@H1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C11H18O14S/c12-3-2(1-22-10(18)4(3)13)23-11-6(15)7(25-26(19,20)21)5(14)8(24-11)9(16)17/h2-8,10-15,18H,1H2,(H,16,17)(H,19,20,21)/t2-,3+,4-,5+,6-,7+,8+,10?,11-/m1/s1
Topological polar surface area: 238.0
XLogP: -4.3
The molecule is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-methyl-2-indolate.
IUPAC name: 3-methyl-1H-indole-2-carboxylic acid
SMILES: Cc1c(C(=O)O)[nH]c2ccccc12
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1]
InChI: InChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13)
Topological polar surface area: 53.1
XLogP: 2.3
The molecule is a carboxamidine that is acetamidine in which the amino hydrogens are substituted by a (6-chloropyridin-3-yl)methyl and a methyl group while the hydrogen attached to the imino nitrogen is replaced by a cyano group. It has a role as a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a monochloropyridine, a nitrile and a carboxamidine. It derives from a 2-chloropyridine.
IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide
SMILES: CC(=NC#N)N(C)Cc1ccc(Cl)nc1
SELFIES: [C][C][=Branch1][Ring2][=N][C][#N][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
Topological polar surface area: 52.3
XLogP: 1.4
The molecule is a quaternary ammonium ion that is the conjugate acid of 4-(trimethylammonio)butanoate. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(trimethylammonio)butanoate.
IUPAC name: 3-carboxypropyl(trimethyl)azanium
SMILES: C[N+](C)(C)CCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
Topological polar surface area: 37.3
XLogP: 0.1
The molecule is an organic sodium salt and an organosulfur insecticide. It has a role as a proherbicide, a proinsecticide, a profungicide and a pronematicide. It contains a metam(1-).
IUPAC name: sodium;N-methylcarbamodithioate
SMILES: CN=C([S-])S.[Na+]
SELFIES: [C][N][=C][Branch1][C][S-1][S].[Na+1]
InChI: InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1
Topological polar surface area: 45.1
The molecule is a branched heptasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][=Branch2][O][O][C@H1][C@@H1][Branch2][Branch2][=Branch1][O][C][C@H1][O][C@H1][Branch2][Branch1][=N][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch2][Ring2][=Branch2][C][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][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][S][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][Ring2][Branch1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][P][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][=Branch1][O][O]
InChI: InChI=1S/C42H72O36/c43-1-8-15(48)22(55)28(61)37(69-8)76-33-25(58)18(51)11(4-46)72-40(33)66-6-13-20(53)27(60)35(78-39-30(63)24(57)17(50)10(3-45)71-39)42(74-13)75-32-21(54)14(68-36(65)31(32)64)7-67-41-34(26(59)19(52)12(5-47)73-41)77-38-29(62)23(56)16(49)9(2-44)70-38/h8-65H,1-7H2/t8-,9-,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-/m1/s1
Topological polar surface area: 585.0
XLogP: -13.3
The molecule is an N(5)-alkylglutamine where the alkyl group is specified as methyl. It is a N(5)-alkyl-L-glutamine and a N-methyl-amino acid. It is a tautomer of a N(5)-methyl-L-glutamine zwitterion.
IUPAC name: (2S)-2-amino-5-(methylamino)-5-oxopentanoic acid
SMILES: CN=C(O)CC[C@H](N)C(=O)O
SELFIES: [C][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
Topological polar surface area: 92.4
XLogP: -3.9
The molecule is an arenesulfonic acid consisting of pyrene methoxy-substituted at C-8 and substituted at C-1, -3 and 6 by sulfonic acid groups. It is a conjugate acid of an 8-methoxypyrene-1,3,6-trisulfonate. It derives from a hydride of a pyrene.
IUPAC name: 8-methoxypyrene-1,3,6-trisulfonic acid
SMILES: COc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
SELFIES: [C][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=C][Ring1][=Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)
Topological polar surface area: 198.0
XLogP: 1.2
The molecule is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-18-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-18-hydroxyoctadecenoyl-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] (Z)-18-hydroxyoctadec-11-enethioate
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCCCCCCC/C=C\CCCCCCO
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][O]
InChI: InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h5,7,26-28,32-34,38,47,50-51H,3-4,6,8-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b7-5-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.2
The molecule is a tricyclic labdane diterpenoid that is an intermediate in the biosynthesis of forskolin by Coleus forskohlii. It has a role as a plant metabolite. It is a labdane diterpenoid, a cyclic ether, an organic heterotricyclic compound and a tricyclic diterpenoid.
IUPAC name: (3R,4aR,6aS,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
SMILES: C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1
SELFIES: [C][=C][C@@][Branch1][C][C][C][C][C@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16-,18-,19-,20+/m0/s1
Topological polar surface area: 9.2
XLogP: 5.9
The molecule is a pyrroledicarboxylic acid in which the two carboxy groups are located at positions 3 and 4. It has a role as a metabolite.
IUPAC name: 1H-pyrrole-3,4-dicarboxylic acid
SMILES: O=C(O)c1c[nH]cc1C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H5NO4/c8-5(9)3-1-7-2-4(3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)
Topological polar surface area: 90.4
XLogP: -0.2
The molecule is a dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen. It is a tautomer of a D-alanyl-D-serine zwitterion.
IUPAC name: (2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid
SMILES: C[C@@H](N)C(O)=N[C@H](CO)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1
Topological polar surface area: 113.0
XLogP: -4.3
The molecule is a pyridinemonocarboxylic acid that is 1,6-dihydropyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a 2'-formylethyl group at position 5 and an oxo group at position 6 respectively. It is a pyridinemonocarboxylic acid, a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid and an aldehyde. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-formylethyl)-4,6-dihydroxypicolinate.
IUPAC name: 4-hydroxy-6-oxo-5-(3-oxopropyl)-1H-pyridine-2-carboxylic acid
SMILES: O=CCCc1c(O)cc(C(=O)O)nc1O
SELFIES: [O][=C][C][C][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)
Topological polar surface area: 104.0
XLogP: -1.0
The molecule is inosine carrying a methyl substituent on the hydroxy group at position 2' on the ribose ring. It has a role as a metabolite. It derives from an inosine.
IUPAC name: 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
SMILES: CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21
SELFIES: [C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2]
InChI: InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 118.0
XLogP: -0.8
The molecule is a monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia. It is a monocarboxylic acid amide and a primary fatty amide. It derives from a propionic acid.
IUPAC name: propanamide
SMILES: CCC(=N)O
SELFIES: [C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
Topological polar surface area: 43.1
XLogP: -0.7
The molecule is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having uracil as the nucleobase. It is a deoxyuridine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a 3'-UMP.
IUPAC name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: O=c1nc(O)ccn1[C@H]1C[C@H](OP(=O)(O)O)[C@@H](CO)O1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@H1][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][N]
InChI: InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Topological polar surface area: 146.0
XLogP: -2.6
The molecule is an aromatic ketone that is propan-1-one substituted by a 2,4-dihydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of resorcinols and an aromatic ketone.
IUPAC name: 1-(2,4-dihydroxy-3,5-dimethoxyphenyl)propan-1-one
SMILES: CCC(=O)c1cc(OC)c(O)c(OC)c1O
SELFIES: [C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][O]
InChI: InChI=1S/C11H14O5/c1-4-7(12)6-5-8(15-2)10(14)11(16-3)9(6)13/h5,13-14H,4H2,1-3H3
Topological polar surface area: 76.0
XLogP: 1.9
The molecule is a monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group. A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers. It is a member of pyridines, a monocarboxylic acid and an aromatic ketone. It derives from a 4-oxo-4-(pyridin-3-yl)butanal. It is a conjugate acid of a 4-oxo-4-(pyridin-3-yl)butanoate.
IUPAC name: 4-oxo-4-pyridin-3-ylbutanoic acid
SMILES: O=C(O)CCC(=O)c1cccnc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
Topological polar surface area: 67.3
XLogP: -0.1
The molecule is a metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazolidines and a member of phenols. It derives from a phenylbutazone.
IUPAC name: 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
SMILES: CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
Topological polar surface area: 60.8
XLogP: 2.7