introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 3-bromo-4-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a dibromophenol, an organochlorine compound and a carbobicyclic compound.
IUPAC name: 2-[[(1R,4aS,5R,6R,8aS)-6-bromo-5-(3-bromo-4-chloro-4-methylpentyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4,6-dibromophenol
SMILES: C=C1CC[C@@H]2[C@@](C)(CCC(Br)C(C)(C)Cl)[C@H](Br)CC[C@@]2(C)[C@@H]1Cc1cc(Br)cc(Br)c1O
SELFIES: [C][=C][C][C][C@@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][Branch1][C][Br][C][Branch1][C][C][Branch1][C][C][Cl][C@H1][Branch1][C][Br][C][C][C@@][Ring1][S][Branch1][C][C][C@@H1][Ring2][Ring1][Branch1][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O]
InChI: InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-9-22(30)26(20,5)11-8-21(29)24(2,3)31/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21?,22-,25+,26-/m1/s1
Topological polar surface area: 20.2
XLogP: 9.9
The molecule is a galactose phosphate that is 4-nitrophenyl beta-D-galactoside substituted at position 6 by a monophosphate group. It has a role as a chromogenic compound. It is a beta-D-galactoside, a galactose phosphate and a C-nitro compound. It derives from a 4-nitrophenol and a beta-D-galactose 6-phosphate.
IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
SMILES: O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]2O)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C12H16NO11P/c14-9-8(5-22-25(19,20)21)24-12(11(16)10(9)15)23-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16H,5H2,(H2,19,20,21)/t8-,9+,10+,11-,12-/m1/s1
Topological polar surface area: 192.0
XLogP: -2.1
The molecule is an optically active form of asparagine having L-configuration. It has a role as a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a plant metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an asparagine and a L-alpha-amino acid. It is a conjugate base of a L-asparaginium. It is a conjugate acid of a L-asparaginate. It is an enantiomer of a D-asparagine. It is a tautomer of a L-asparagine zwitterion.
IUPAC name: (2S)-2,4-diamino-4-oxobutanoic acid
SMILES: N=C(O)C[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Topological polar surface area: 106.0
XLogP: -3.4
The molecule is a carboxylic ester obtained by the formal condensation of the benzylic hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone, a monohydroxypyridine and a monocarboxylic acid.
IUPAC name: 4-hydroxy-6-[3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILES: CC(C)CC(=O)OC(c1ccccc1)c1cc(O)c(C(=O)O)c(O)n1
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][Ring1][O]
InChI: InChI=1S/C18H19NO6/c1-10(2)8-14(21)25-16(11-6-4-3-5-7-11)12-9-13(20)15(18(23)24)17(22)19-12/h3-7,9-10,16H,8H2,1-2H3,(H,23,24)(H2,19,20,22)
Topological polar surface area: 113.0
XLogP: 3.1
The molecule is a solanapyrone, a pyrancarbaldehyde and a member of octahydronaphthalenes. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.
IUPAC name: 6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde
SMILES: COc1cc([C@H]2[C@@H]3CCCC[C@@H]3C=C[C@@H]2C)oc(=O)c1C=O
SELFIES: [C][O][C][C][=C][Branch1][S][C@H1][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C@@H1][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C][=O]
InChI: InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1
Topological polar surface area: 52.6
XLogP: 3.7
The molecule is a dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an iron coordination entity. It contains an iron(3+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
IUPAC name: N,N-dimethylcarbamodithioate;iron(3+)
SMILES: CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[Fe+3]
InChI: InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3
Topological polar surface area: 109.0
The molecule is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position. It is a conjugate acid of a 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-).
IUPAC name: (E)-2-[(E)-2-hydroxyethenyl]-4-oxopent-2-enedioic acid
SMILES: O=C(O)C(=O)/C=C(\C=C\O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][Ring2][\C][=C][\O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,8H,(H,10,11)(H,12,13)/b2-1+,4-3+
Topological polar surface area: 112.0
XLogP: -0.5
The molecule is an amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-galactosyl residue attached at the 6-position. It is an amino disaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][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][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9-,10-,11+,12-,13?,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is a dipeptide formed from glycine and L-asparagine residues. It has a role as a metabolite. It is a tautomer of a Gly-Asn zwitterion.
IUPAC name: (2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoic acid
SMILES: N=C(O)C[C@H](N=C(O)CN)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1
Topological polar surface area: 136.0
XLogP: -4.9
The molecule is a sphingoid that is sphingosine in which the two amino hydrogens are replaced by amino groups. It has a role as a metabolite and an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is an aminodiol, a sphingoid and a tertiary amino compound. It derives from a sphingosine.
IUPAC name: (E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C]
InChI: InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
Topological polar surface area: 43.7
XLogP: 6.3
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (13R)-13-hydroxymyristic acid. It is a conjugate acid of an ascr#24(1-).
IUPAC name: (13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoic acid
SMILES: C[C@H](CCCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C20H38O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h15-18,20-22H,3-14H2,1-2H3,(H,23,24)/t15-,16+,17-,18-,20-/m1/s1
Topological polar surface area: 96.2
XLogP: 4.2
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-seryl-L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)-N-naphthalen-2-ylpropanamide
SMILES: N[C@@H](CO)C(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C22H23N3O4/c23-19(13-26)21(28)25-20(11-14-5-9-18(27)10-6-14)22(29)24-17-8-7-15-3-1-2-4-16(15)12-17/h1-10,12,19-20,26-27H,11,13,23H2,(H,24,29)(H,25,28)/t19-,20-/m0/s1
Topological polar surface area: 125.0
XLogP: 1.8
The molecule is the diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group. It has a role as a mouse metabolite. It is a 1,3-thiazolium cation, an aminopyrimidine and a thiamine phosphate.
IUPAC name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
SMILES: Cc1ncc(C[n+]2c(C(O)C(C)C)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch2][Ring2][N][C][N+1][=C][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][C][C][C][S][C][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring2][Ring1][Branch1][C][C][=Branch1][C][=N][NH1][Ring2][Ring1][=C]
InChI: InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1
Topological polar surface area: 217.0
XLogP: -0.7
The molecule is an omega-hydroxy fatty acid that is the 24-hydroxy derivative of tetracosanoic acid. It is an omega-hydroxy fatty acid, a straight-chain fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate base of an omega-hydroxytetracosanoate.
IUPAC name: 24-hydroxytetracosanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C24H48O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h25H,1-23H2,(H,26,27)
Topological polar surface area: 57.5
XLogP: 8.6
The molecule is a glycine molecule carrying a 4-hydroxyphenyl substituent. It has a role as a bacterial metabolite. It derives from a glycine.
IUPAC name: 2-amino-2-(4-hydroxyphenyl)acetic acid
SMILES: NC(C(=O)O)c1ccc(O)cc1
SELFIES: [N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)
Topological polar surface area: 83.6
XLogP: -2.1
The molecule is a benzoic acid carrying a trifluoromethyl substituent at the 2-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
IUPAC name: 2-(trifluoromethyl)benzoic acid
SMILES: O=C(O)c1ccccc1C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
Topological polar surface area: 37.3
XLogP: 1.3
The molecule is a thiazolidinemonocarboxylic acid that is 1,3-thiazolidine substituted by geminal methyl groups at position 2 and a carboxy group at position 4 (the 4R stereoisomer). It derives from a hydride of a 1,3-thiazolidine.
IUPAC name: (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1(C)N[C@H](C(=O)O)CS1
SELFIES: [C][C][Branch1][C][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][S][Ring1][=Branch2]
InChI: InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
Topological polar surface area: 74.6
XLogP: -1.7
The molecule is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
IUPAC name: [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-9-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
SMILES: C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
SELFIES: [C][=C][C][=Branch1][C][=C][C][C][C@][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][C][=Branch2][Ring1][Ring2][=C][C@H1][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C@@H1][Ring2][Ring1][#Branch1][Ring1][N][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(35)26(30)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25-,26+,27+,28-,29-,30-/m1/s1
Topological polar surface area: 135.0
XLogP: 4.4
The molecule is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.
IUPAC name: 2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
SMILES: C=C(C(=O)O)C(CCCC(=O)OCC)C(=O)O
SELFIES: [C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][O][C][C][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H16O6/c1-3-17-9(12)6-4-5-8(11(15)16)7(2)10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16)
Topological polar surface area: 101.0
XLogP: 0.8
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is nona-2,4-dienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-nona-2,4-dienoate.
IUPAC name: (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid
SMILES: CCCC(=O)/C=C/C=C(\O)C(=O)O
SELFIES: [C][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][\O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/b5-3+,8-6-
Topological polar surface area: 74.6
XLogP: 1.0
The molecule is an organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent and an antineoplastic agent. It is an organochlorine compound, a one-carbon compound and a 1,1-bis(phosphonic acid). It is a conjugate acid of a clondronate(2-).
IUPAC name: [dichloro(phosphono)methyl]phosphonic acid
SMILES: O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)
Topological polar surface area: 115.0
XLogP: -2.1
The molecule is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid and a cis-vaccenic acid.
IUPAC name: [(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,44H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-43H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,33-31-/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.1
The molecule is an icosanoid that is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid carrying four hydroxy substituents at positions 8, 11, 12 and 20. An intermediary metabolite from the 12(R)-lipoxygenase pathway. It has a role as a human metabolite. It is a long-chain fatty acid, a straight-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid.
IUPAC name: (5Z,9E,12R,14Z)-8,11,12,20-tetrahydroxyicosa-5,9,14-trienoic acid
SMILES: O=C(O)CCC/C=C\CC(O)/C=C/C(O)[C@H](O)C/C=C\CCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C][Branch1][C][O][/C][=C][/C][Branch1][C][O][C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][O]
InChI: InChI=1S/C20H34O6/c21-16-10-6-2-1-3-8-12-18(23)19(24)15-14-17(22)11-7-4-5-9-13-20(25)26/h3-4,7-8,14-15,17-19,21-24H,1-2,5-6,9-13,16H2,(H,25,26)/b7-4-,8-3-,15-14+/t17?,18-,19?/m1/s1
Topological polar surface area: 118.0
XLogP: 1.5
The molecule is a pentacyclic triterpenoid, a glycoside and a carbohydrate derivative. It has a role as an antifungal agent. It derives from a hydride of a lanostane.
IUPAC name: [(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate
SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@H]7CC[C@@]8(C)C6=CC[C@H]5C4(C)C)[C@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O
SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][N][=Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][P][O][C@@H1][C][O][C@@H1][Branch2][=Branch1][=Branch1][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][C][C][C@][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][P][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][C][=O][C@H1][Ring1][P][C][C][C@@][Ring2][Ring1][Ring2][Branch1][C][C][C][Ring2][Ring1][=Branch2][=C][C][C@H1][Ring2][Ring1][=C][C][Ring2][Ring2][C][Branch1][C][C][C][C@H1][Branch2][Branch1][O][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring2][#Branch1][O][C@@H1][O][C][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][Ring1][O][C][C@H1][Ring1][O][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@H1][Ring2][=Branch1][O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][#Branch1][=Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][#Branch1][P][O]
InChI: InChI=1S/C68H110O32/c1-27(2)20-30(90-29(4)72)21-67(9)39-15-18-66(8)32-12-13-38-64(5,6)40(16-17-65(38,7)31(32)14-19-68(39,66)63(84)100-67)95-62-56(44(77)37(26-88-62)94-59-50(83)55(43(76)36(24-71)91-59)98-61-49(82)54(86-11)42(75)35(23-70)93-61)99-58-46(79)45(78)51(28(3)89-58)96-57-47(80)52(33(73)25-87-57)97-60-48(81)53(85-10)41(74)34(22-69)92-60/h12,27-28,30-31,33-62,69-71,73-83H,13-26H2,1-11H3/t28-,30+,31-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,65-,66+,67+,68-/m1/s1
Topological polar surface area: 465.0
XLogP: -1.3
The molecule is a very long-chain omega-3 fatty acid that is tetracosanoic acid having five double bonds located at positions 9, 12, 15, 18 and 21 (the (9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate.
IUPAC name: (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 7.7
The molecule is the conjugate base of methoxymycolic acid type-1 (VII). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
IUPAC name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(4S,5S)-4-methoxy-5-methylheptan-2-yl]cyclopropyl]butanoate
SMILES: CC[C@H](C)[C@H](CC(C)C1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-])OC
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O][C]
InChI: InChI=1S/C18H34O4/c1-6-11(3)17(22-5)8-12(4)15-9-13(15)10-16(19)14(7-2)18(20)21/h11-17,19H,6-10H2,1-5H3,(H,20,21)/p-1/t11-,12?,13?,14+,15?,16+,17-/m0/s1
Topological polar surface area: 69.6
XLogP: 4.6
The molecule is a potassium salt having sorbate as the counterion. It has a role as an antimicrobial food preservative. It contains an (E,E)-sorbate.
IUPAC name: potassium;(2E,4E)-hexa-2,4-dienoate
SMILES: C/C=C/C=C/C(=O)[O-].[K+]
SELFIES: [C][/C][=C][/C][=C][/C][=Branch1][C][=O][O-1].[K+1]
InChI: InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;
Topological polar surface area: 40.1