introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a docosanoid anion that is the conjugate base of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid.
IUPAC name: (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\CC/C=C\CCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch2][Ring1][C][/C][=C][/C][=C][\C][=C][\C][C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6,8,10-16,19,21,25H,2,5,7,9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,8-6+,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
Topological polar surface area: 69.6
XLogP: 5.8
The molecule is a glycosylglucose consisting of alpha-D-galactopyranose and D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a D-glucopyranose and an alpha-D-galactose.
IUPAC name: (3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10+,11?,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is a sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a sulfonamide, a member of piperazines, a member of morpholines, a member of indazoles and a thienopyrimidine.
IUPAC name: 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=C][C][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C]
InChI: InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
Topological polar surface area: 144.0
XLogP: 1.6
The molecule is a benzoate anion resulting from deprotonation from the phenol and the carboxy groups of 2,7-dibromo-4-hydroxymercurifluorescein. It is a member of benzoates and a phenolate anion. It is a conjugate base of a 2,7-dibromo-4-hydroxymercurifluorescein.
IUPAC name: [2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate
SMILES: O.[Hg].[O]c1cc2c(cc1Br)C(c1ccccc1C(=O)[O-])=C1C=C(Br)C([O-])=C=C1O2
SELFIES: [O].[Hg].[OH0][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Branch1][C][Br][C][Branch1][C][O-1][=C][=C][Ring1][Branch2][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;/h1-7,24H,(H,25,26);;1H2/p-2
Topological polar surface area: 90.5
The molecule is a L-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a sulfoxide, a L-cysteine derivative and a L-histidine derivative. It is a tautomer of a hercynylcysteine sulfoxide zwitterion.
IUPAC name: (2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
SMILES: C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][N][=C][Branch1][#C][S][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][=N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1
Topological polar surface area: 168.0
XLogP: -3.5
The molecule is dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate.
IUPAC name: [3-(1H-imidazol-5-yl)-2-oxopropyl] phosphate
SMILES: O=C(COP(=O)([O-])[O-])Cc1cnc[nH]1
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2
Topological polar surface area: 118.0
XLogP: -2.2
The molecule is a cysteinyl radical derived from D-cysteine. It has a role as a fundamental metabolite. It is a D-amino acid radical and a cysteinyl radical. It derives from a D-cysteine. It is an enantiomer of a L-cysteinyl radical.
SMILES: N[C@H](C[S])C(=O)O
SELFIES: [N][C@H1][Branch1][Ring1][C][SH0][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1
Topological polar surface area: 64.3
XLogP: -2.5
The molecule is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of pyrazoles, a member of naphthalenes, a member of ureas and an aromatic ether.
IUPAC name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Branch1][Ring2][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
Topological polar surface area: 80.6
XLogP: 5.7
The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
IUPAC name: (3S,4aS,7aS)-3-[12-(4-hydroxyphenyl)dodecyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILES: C[C@]1(CCCCCCCCCCCCc2ccc(O)cc2)C[C@]2(C)OC(=O)C[C@@H]2OO1
SELFIES: [C][C@][Branch2][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][O][O][Ring2][Ring1][=C]
InChI: InChI=1S/C26H40O5/c1-25(20-26(2)23(30-31-25)19-24(28)29-26)18-12-10-8-6-4-3-5-7-9-11-13-21-14-16-22(27)17-15-21/h14-17,23,27H,3-13,18-20H2,1-2H3/t23-,25-,26-/m0/s1
Topological polar surface area: 65.0
XLogP: 7.6
The molecule is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 5 and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene.
IUPAC name: 5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol
SMILES: COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(O)c(CC=C(C)C)c1
SELFIES: [C][O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N]
InChI: InChI=1S/C25H26O6/c1-14(2)5-6-16-11-17(12-20(27)23(16)28)22-21(30-3)13-19(25(31-4)24(22)29)15-7-9-18(26)10-8-15/h5,7-13,26-29H,6H2,1-4H3
Topological polar surface area: 99.4
XLogP: 5.6
The molecule is the conjugate base of ketomycolic acid type-3 (XIII). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
IUPAC name: (Z,2R,3R,9S)-2-ethyl-3-hydroxy-9-methyl-8-oxoundec-5-enoate
SMILES: CC[C@H](C)C(=O)C/C=C\C[C@@H](O)[C@@H](CC)C(=O)[O-]
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][/C][=C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H24O4/c1-4-10(3)12(15)8-6-7-9-13(16)11(5-2)14(17)18/h6-7,10-11,13,16H,4-5,8-9H2,1-3H3,(H,17,18)/p-1/b7-6-/t10-,11+,13+/m0/s1
Topological polar surface area: 77.4
XLogP: 2.7
The molecule is a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic iodide salt. It contains a C3-indocyanine cation.
IUPAC name: (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;iodide
SMILES: CCN1C(=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
SELFIES: [C][C][N][C][=Branch2][Ring1][=Branch2][=C][C][=C][C][=N+1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O].[I-1]
InChI: InChI=1S/C27H33N2.HI/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;/h9-19H,7-8H2,1-6H3;1H/q+1;/p-1
Topological polar surface area: 6.2
The molecule is a D-glucosyl salicylate in which the glucosyl moiety has beta-configuration at the anomeric centre. A transferrin binding compound used in research for cancer therapy. It is a D-glucosyl salicylate and a beta-D-glucoside.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxybenzoate
SMILES: O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1O
SELFIES: [O][=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][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1
Topological polar surface area: 137.0
XLogP: -0.2
The molecule is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.
IUPAC name: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILES: O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
Topological polar surface area: 156.0
XLogP: -2.5
The molecule is a chromanol that is 6-hydroxychromane which is substituted by a carboxy group at position 2 and by methyl groups at positions 2, 5, 7, and 8. A cell-permeable, water-soluble analogue of vitamin E, it is used as a standard for measuring the antioxidant capacity of complex mixtures. It has a role as an antioxidant and a radical scavenger. It is a chromanol, a member of phenols and a monocarboxylic acid.
IUPAC name: 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
SELFIES: [C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][=C]
InChI: InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
Topological polar surface area: 66.8
XLogP: 2.8
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxydecanoic acid.
IUPAC name: 2-hydroxydecanoate
SMILES: CCCCCCCCC(O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1
Topological polar surface area: 60.4
XLogP: 3.8
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and undecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
IUPAC name: 4-hydroxy-6-undecylpyran-2-one
SMILES: CCCCCCCCCCCc1cc(O)cc(=O)o1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-15-12-14(17)13-16(18)19-15/h12-13,17H,2-11H2,1H3
Topological polar surface area: 46.5
XLogP: 5.6
The molecule is d-glycero-D-manno-heptose in which the hydrogen of the primary hydroxy group is substituted by a dihydrogen phosphate group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 7-phosphate(2-).
IUPAC name: [(2R)-2-hydroxy-2-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1
Topological polar surface area: 177.0
XLogP: -4.3
The molecule is an azide carrying a (4-hydroxy-3-nitrophenyl)acetyl substituent. It is an azide and a member of 2-nitrophenols. It derives from a phenylacetic acid.
IUPAC name: 2-(4-hydroxy-3-nitrophenyl)acetyl azide
SMILES: [N-]=[N+]=NC(=O)Cc1ccc(O)c([N+](=O)[O-])c1
SELFIES: [N-1][=N+1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H6N4O4/c9-11-10-8(14)4-5-1-2-7(13)6(3-5)12(15)16/h1-3,13H,4H2
Topological polar surface area: 97.5
XLogP: 2.8
The molecule is an enal consisting of tetradec-2-enal substituted at position 13 by a methyl group. It is an enal, a monounsaturated fatty aldehyde and a 13-methyltetradecenal.
IUPAC name: (E)-13-methyltetradec-2-enal
SMILES: CC(C)CCCCCCCCC/C=C/C=O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=O]
InChI: InChI=1S/C15H28O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h10,12,14-15H,3-9,11,13H2,1-2H3/b12-10+
Topological polar surface area: 17.1
XLogP: 6.1
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-81,83,86H,4-77H2,1-3H3,(H,87,88)/t78?,79-,80+,81+,83+/m0/s1
Topological polar surface area: 74.6
XLogP: 39.3
The molecule is a glycosylglucose derivative that is alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 2-(4-hydroxyphenyl)ethyl group. It has a role as a mouse metabolite and a rat metabolite. It is a glycoside, a member of phenols and a glycosylglucose derivative. It derives from a 2-(4-hydroxyphenyl)ethanol.
IUPAC name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][Ring1][O][C@H1][C@H1][Branch1][#C][O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1
Topological polar surface area: 179.0
XLogP: -1.5
The molecule is a 3-oxo Delta(5)-steroid that is cholesterol in which the alcoholic hydroxy group has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a 3-oxo-Delta(5)-steroid and a cholestanoid.
IUPAC name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][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][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 17.1
XLogP: 8.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-oxidophosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)67(60(76)58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/p-2/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68+,69-,70+/m0/s1
Topological polar surface area: 345.0
XLogP: 11.1
The molecule is a member of the class of caprolactams that is azepane substituted by an oxo group at position 2. It has a role as a human blood serum metabolite.
IUPAC name: azepan-2-one
SMILES: OC1=NCCCCC1
SELFIES: [O][C][=N][C][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
Topological polar surface area: 29.1
XLogP: -0.1
The molecule is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an acetate ester and a monocarboxylic acid. It derives from a friedelin.
IUPAC name: (4aS,6aR,6bR,8aR,10S,12aR,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@@]5(C(=O)O)CCC(C)(C)C[C@H]54)[C@]3(C)CC[C@H]2C1(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][#Branch2][=C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][O][Ring1][S][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C][Branch1][C][C][C]
InChI: InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24-,25-,29-,30+,31+,32+/m0/s1
Topological polar surface area: 63.6
XLogP: 8.4
The molecule is an amino tetrasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine and alpha-D-galactose residues joined in sequence with (1->2)-, (1->3)- and (1->3)-linkages, respectively. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp.
IUPAC name: N-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)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[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)25(41-6)47-22-17(37)13(33)8(3-28)44-26(22)45-20-11(27-7(2)31)24(43-10(5-30)14(20)34)46-21-15(35)9(4-29)42-23(40)19(21)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23-,24-,25-,26-/m0/s1
Topological polar surface area: 337.0
XLogP: -6.9