introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an L-lysine derivative having a 6-phosphofructosyl group attached to the side-chain amino group. It has a role as an Escherichia coli metabolite. It is a L-lysine derivative, an amino sugar phosphate and a non-proteinogenic L-alpha-amino acid. It derives from a keto-D-fructose. It is a conjugate acid of a fructoselysine 6-phosphate(1-).
IUPAC name: (2S)-2-amino-6-[[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl]amino]hexanoic acid
SMILES: N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][P][C][C][C][C][N][C][C][=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][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/t7-,9+,10+,11+/m0/s1
Topological polar surface area: 220.0
XLogP: -8.9
The molecule is a leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a leukotriene B4(1-).
IUPAC name: (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.1
The molecule is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-histidine.
IUPAC name: (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][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/C18H28N6O7/c1-8(2)14(24-15(27)9(3)19)17(29)22-11(5-13(25)26)16(28)23-12(18(30)31)4-10-6-20-7-21-10/h6-9,11-12,14H,4-5,19H2,1-3H3,(H,20,21)(H,22,29)(H,23,28)(H,24,27)(H,25,26)(H,30,31)/t9-,11-,12-,14-/m0/s1
Topological polar surface area: 217.0
XLogP: -3.9
The molecule is a chlorophenoxyacetate anion obtained by deprotonation of the carboxy group of (2,4,5-trichlorophenoxy)acetic acid. It is a conjugate base of a (2,4,5-trichlorophenoxy)acetic acid.
IUPAC name: 2-(2,4,5-trichlorophenoxy)acetate
SMILES: O=C([O-])COc1cc(Cl)c(Cl)cc1Cl
SELFIES: [O][=C][Branch1][C][O-1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1
Topological polar surface area: 49.4
XLogP: 4.0
The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.
IUPAC name: 7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
SMILES: CC12CC=CCC1C(=O)OC2=O
SELFIES: [C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3
Topological polar surface area: 43.4
XLogP: 1.1
The molecule is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a mezlocillin(1-).
IUPAC name: (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][=Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C@H1][Ring2][Ring1][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1
Topological polar surface area: 207.0
XLogP: -0.2
The molecule is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues in a linear (1->3), (1->4), (1->4) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,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](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][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][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][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]
InChI: InChI=1S/C26H45NO21/c1-6(32)27-11-22(48-25-18(39)14(35)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)46-21-10(5-31)45-26(19(40)16(21)37)47-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+/m1/s1
Topological polar surface area: 357.0
XLogP: -8.5
The molecule is an aporphine alkaloid that has been isolated from Corydalis and exhibits inhibitory activity against enzymes such as tyrosine 3-monooxygenase and diamine oxidase. It has a role as a plant metabolite, an EC 1.4.3.22 (diamine oxidase) inhibitor and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a member of phenols, an oxacycle, an aromatic ether and an aporphine alkaloid. It derives from an aporphine. It is a conjugate base of a bulbocapnine(1+).
IUPAC name: (12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
SMILES: COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][Ring1][Branch2][O][C][O][Ring1][=C]
InChI: InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1
Topological polar surface area: 51.2
XLogP: 2.9
The molecule is a decanoate ester obtained by the formal condensation of the carboxy group of decanoic acid (capric acid) with the alcoholic hydroxy group of 2-methylbutan-1-ol. It has a role as a metabolite. It derives from a 2-methylbutan-1-ol.
IUPAC name: 2-methylbutyl decanoate
SMILES: CCCCCCCCCC(=O)OCC(C)CC
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C15H30O2/c1-4-6-7-8-9-10-11-12-15(16)17-13-14(3)5-2/h14H,4-13H2,1-3H3
Topological polar surface area: 26.3
XLogP: 5.9
The molecule is a flavonol 7-O-beta-D-glucoside that is kaempferol substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has a role as a metabolite and a radical scavenger. It is a monosaccharide derivative and a flavonol 7-O-beta-D-glucoside. It derives from a kaempferol.
IUPAC name: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Cc3ccc(O)cc3)c(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][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][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C28H26O12/c29-11-19-22(33)24(35)26(37)28(40-19)39-17-10-18-20(21(32)16(17)9-12-1-5-14(30)6-2-12)23(34)25(36)27(38-18)13-3-7-15(31)8-4-13/h1-8,10,19,22,24,26,28-33,35-37H,9,11H2/t19-,22-,24+,26-,28-/m1/s1
Topological polar surface area: 207.0
XLogP: 2.3
The molecule is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose.
IUPAC name: (2R,3R,4S)-2-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILES: CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring1][=C][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1
Topological polar surface area: 253.0
XLogP: -3.7
The molecule is a hydroxyflavan that is (2S)-flavan substituted by hydroxy group at position 4, methoxy groups at positions 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.
IUPAC name: (2S,4R)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromen-4-ol
SMILES: COc1cc(OC)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)C[C@H]2O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][O][=C][Ring1][Branch2][C][C][=C][Branch1][C][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3/t17-,18+/m1/s1
Topological polar surface area: 47.9
XLogP: 4.6
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dioleoylglycerol. It is an enantiomer of a 2,3-dioleoyl-sn-glycerol.
IUPAC name: [(2S)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
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]
InChI: InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.3
The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biologically active redox cofactor used by Mycobacterium smegmatis carveol dehydrogenase in the oxidation of carveol. It has a role as a cofactor. It is a member of phenols and a member of pyrrolidin-2-ones.
IUPAC name: 5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidine-2,3-dione
SMILES: CC1(C)C(=O)C(=O)NC1Cc1ccc(O)cc1
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C13H15NO3/c1-13(2)10(14-12(17)11(13)16)7-8-3-5-9(15)6-4-8/h3-6,10,15H,7H2,1-2H3,(H,14,17)
Topological polar surface area: 66.4
XLogP: 1.7
The molecule is a succinic acid derivative having an imino group at the 2-position. It has a role as an Escherichia coli metabolite. It is a ketimine, a C4-dicarboxylic acid and an aspartic acid derivative. It derives from a succinic acid. It is a conjugate acid of an iminoaspartate and an iminoaspartate(1-).
IUPAC name: 2-iminobutanedioic acid
SMILES: N=C(CC(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)
Topological polar surface area: 98.4
XLogP: -0.5
The molecule is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 3-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16S,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch2][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][C][=C][Ring2][Ring1][Ring1][C][C][C@H1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1
Topological polar surface area: 157.0
XLogP: 0.9
The molecule is a hydroxyhomoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by a hydroxy group at position 4 and methoxy groups at positions 3, 10 and 11. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a hydroxy homoflavonoid, an aromatic ether and an organic heterotetracyclic compound.
IUPAC name: 4-hydroxy-3,10,11-trimethoxy-5H-isochromeno[4,3-b]chromen-7-one
SMILES: COc1ccc2c(c1O)COc1c-2oc2c(OC)c(OC)ccc2c1=O
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][O][C][=C][Ring1][Branch2][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C][Ring1][=C][=O]
InChI: InChI=1S/C19H16O7/c1-22-12-6-4-9-11(14(12)20)8-25-19-15(21)10-5-7-13(23-2)18(24-3)17(10)26-16(9)19/h4-7,20H,8H2,1-3H3
Topological polar surface area: 83.4
XLogP: 2.5
The molecule is an icosanoid anion that is the conjugate base of 12-dehydro-leukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-dehydro-leukotriene B4.
IUPAC name: (5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoate
SMILES: CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1
Topological polar surface area: 77.4
XLogP: 4.7
The molecule is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][P][O][C@@H1][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][C][O]
InChI: InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,10-,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is an indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-beta-D-glucosyloxy group. It has a role as a plant metabolite. It is an indolyl carbohydrate, an indolyl carboxylic acid, a dicarboxylic acid and a beta-D-glucoside. It derives from an indole-3-carboxylic acid.
IUPAC name: 5-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid
SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3[nH]cc(C(=O)O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring1][=Branch1][O][C][=C][C][=C][NH1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-10-8(3-7)9(5-19-10)17(26)27/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27)/t11-,14-,15+,16-,18-/m1/s1
Topological polar surface area: 196.0
XLogP: -0.9
The molecule is a para-terphenyl that is the 4''-deoxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols. It derives from a terphenyllin.
IUPAC name: 2-(4-hydroxyphenyl)-3,6-dimethoxy-5-phenylphenol
SMILES: COc1cc(-c2ccccc2)c(OC)c(O)c1-c1ccc(O)cc1
SELFIES: [C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][#C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C20H18O4/c1-23-17-12-16(13-6-4-3-5-7-13)20(24-2)19(22)18(17)14-8-10-15(21)11-9-14/h3-12,21-22H,1-2H3
Topological polar surface area: 58.9
XLogP: 4.4
The molecule is an N-arylpiperazine that is 2-(piperazin-1-yl)pyridine in which the amino hydrogen is replaced by a 3-(4-fluobenzoyl)propyl group. Used mainly as a tranquiliser for pigs and elephants. It has a role as an antipsychotic agent and a dopaminergic antagonist. It is a N-arylpiperazine, a N-alkylpiperazine, an aminopyridine, a tertiary amino compound, a member of monofluorobenzenes and an aromatic ketone.
IUPAC name: 1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILES: O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
SELFIES: [O][=C][Branch2][Ring1][=Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
Topological polar surface area: 36.4
XLogP: 3.3
The molecule is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene substituted by hydroxy groups at positions 2, 16, 20, 24 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.
IUPAC name: (8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
SMILES: CC1(C)C(=O)C(O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)C[C@@H](O)C(C)(C)O)[C@H](O)C[C@@]12C
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][=C][C@@H1][C][Ring1][=Branch2][=C][C][C@@H1][C@@][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch2][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Branch1][C][O][C][C@@][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20-,23+,27+,28-,29+,30+/m1/s1
Topological polar surface area: 152.0
XLogP: 1.8
The molecule is a fluorescin compound having a hexadecanoylamino substituent at the 5-position. It has a role as a fluorochrome. It is a xanthene dye and an amidobenzoic acid. It derives from a fluorescin.
IUPAC name: 5-(hexadecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILES: CCCCCCCCCCCCCCCC(O)=Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][S][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C36H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(40)37-25-16-19-28(31(22-25)36(41)42)35-29-20-17-26(38)23-32(29)43-33-24-27(39)18-21-30(33)35/h16-24,38H,2-15H2,1H3,(H,37,40)(H,41,42)
Topological polar surface area: 113.0
XLogP: 8.9
The molecule is a jasmonate ester that is the methyl ester of jasmonic acid. It has a role as a member of jasmonates, a plant metabolite and a plant hormone. It is a jasmonate ester and a methyl ester.
IUPAC name: methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
SMILES: CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC
SELFIES: [C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
Topological polar surface area: 43.4
XLogP: 1.9
The molecule is a triol consisting of 1-iminobutane with three hydroxy substituents placed at positions 2, 3 and 4. It is an aldimine and a triol. It derives from a hydride of a butane.
IUPAC name: 4-iminobutane-1,2,3-triol
SMILES: N=CC(O)C(O)CO
SELFIES: [N][=C][C][Branch1][C][O][C][Branch1][C][O][C][O]
InChI: InChI=1S/C4H9NO3/c5-1-3(7)4(8)2-6/h1,3-8H,2H2
Topological polar surface area: 84.5
XLogP: -2.1