introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, an oxo fatty acid, a hydroxy fatty acid and a tertiary alpha-hydroxy ketone. It derives from a valeric acid. It is a conjugate acid of a 3-hydroxy-3-methyl-2-oxopentanoate.
IUPAC name: 3-hydroxy-3-methyl-2-oxopentanoic acid
SMILES: CCC(C)(O)C(=O)C(=O)O
SELFIES: [C][C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)
Topological polar surface area: 74.6
XLogP: 0.1
The molecule is an arenesulfonic acid that is furan-3-sulfonic acid carrying hexyl and ethyl substituents at positions 2 and 5 respectively. It has a role as a nematode metabolite and a protective agent. It is a member of furans and an arenesulfonic acid.
IUPAC name: 5-ethyl-2-hexylfuran-3-sulfonic acid
SMILES: CCCCCCc1oc(CC)cc1S(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][O][C][Branch1][Ring1][C][C][=C][C][=Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20O4S/c1-3-5-6-7-8-11-12(17(13,14)15)9-10(4-2)16-11/h9H,3-8H2,1-2H3,(H,13,14,15)
Topological polar surface area: 75.9
XLogP: 3.4
The molecule is a (omega-1)-hydroxy fatty acid that is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid substituted at position 21 by a hydroxy group. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and an (omega-1)-hydroxy fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 21-HDoHE(1-).
IUPAC name: (4Z,7Z,10Z,13Z,16Z,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoic acid
SMILES: CC(O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][Branch1][C][O][/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/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17-
Topological polar surface area: 57.5
XLogP: 4.9
The molecule is a steroid glucosiduronic acid that is hyodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a hyodeoxycholic acid. It is a conjugate acid of a hyodeoxycholate 6-O-(beta-D-glucuronide)(2-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C@H1][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@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C][C][C@][Ring2][Ring1][S][Ring2][Ring1][=N][C]
InChI: InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1
Topological polar surface area: 174.0
XLogP: 3.6
The molecule is a cationic sphingoid obtained by protonation of the amino group of 1-deoxysphinganine; major species at pH 7.3. It is a cationic sphingoid and a Deoxysphingoid base. It is a conjugate acid of a 1-deoxysphinganine.
IUPAC name: [(2S,3R)-3-hydroxyoctadecan-2-yl]azanium
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[NH3+]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][NH3+1]
InChI: InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/p+1/t17-,18+/m0/s1
Topological polar surface area: 47.9
XLogP: 6.9
The molecule is a primary aliphatic amine that is propan-1,2-diamine substituted by an isopropyl group at N(1) and a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary aliphatic amine and a secondary aliphatic amine.
IUPAC name: 2-methyl-1-N-propan-2-ylpropane-1,2-diamine
SMILES: CC(C)NCC(C)(C)N
SELFIES: [C][C][Branch1][C][C][N][C][C][Branch1][C][C][Branch1][C][C][N]
InChI: InChI=1S/C7H18N2/c1-6(2)9-5-7(3,4)8/h6,9H,5,8H2,1-4H3
Topological polar surface area: 38.0
XLogP: 0.3
The molecule is an isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre. It is an isoquinoline alkaloid, a beta-D-glucoside and a methyl ester. It is a conjugate base of a deacetylipecoside(1+).
IUPAC name: methyl (2S,3R,4S)-4-[[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@H]1NCCc2cc(O)c(O)cc21
SELFIES: [C][=C][C@H1][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][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch1][C][C@H1][N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N]
InChI: InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1
Topological polar surface area: 187.0
XLogP: -0.3
The molecule is an extended flavonoid that is the 2R*-diastereomer of nigrasin C. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
IUPAC name: (3R,11S,17R)-7,11,14-trihydroxy-17-(2-hydroxypropan-2-yl)-3-(3-methylbut-2-enyl)-2,10,18-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-12-one
SMILES: CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C[C@H](C(C)(C)O)O4
SELFIES: [C][C][Branch1][C][C][=C][C][C@][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@][Ring1][N][Branch1][C][O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C25H26O8/c1-12(2)7-8-24-15-6-5-13(26)9-17(15)33-25(24,30)22(28)20-18(32-24)11-16-14(21(20)27)10-19(31-16)23(3,4)29/h5-7,9,11,19,26-27,29-30H,8,10H2,1-4H3/t19-,24-,25-/m1/s1
Topological polar surface area: 126.0
XLogP: 3.6
The molecule is a heterodetic cyclic peptide produced by the fungus Cochliobolus victoriae that is required for pathogenicity in the organism It has a role as a mycotoxin. It is a heterodetic cyclic peptide, an organochlorine compound and a secondary alpha-hydroxy ketone.
IUPAC name: (3S,4S,7E,10S)-4-[[(2S,3R)-6-amino-2-[[(2S)-5,5-dichloro-2-[(2,2-dihydroxyacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid
SMILES: CC(C[C@H](N=C(O)C(O)O)C(O)=N[C@H](C(O)=N[C@@H]1C(O)=N/C(=C/Cl)C(O)=N[C@H](C(=O)O)CC2=C(CC(O)C2=O)O[C@H]1C(C)C)[C@H](O)CCCN)C(Cl)Cl
SELFIES: [C][C][Branch2][#Branch1][Branch1][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C][Branch1][C][O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][=Branch1][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][=N][/C][=Branch1][Ring1][=C][/Cl][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][#Branch2][C][C][Branch1][C][O][C][Ring1][=Branch1][=O][O][C@H1][Ring2][Ring1][Branch2][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][N][C][Branch1][C][Cl][Cl]
InChI: InChI=1S/C31H45Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51-52H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23-/m0/s1
Topological polar surface area: 316.0
XLogP: -2.8
The molecule is a CMP-sugar having 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid. It is a conjugate acid of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-).
IUPAC name: (2S,4R,5R,6R)-6-[(1R)-2-amino-1-hydroxyethyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CN)O3)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][N][O][Ring1][#C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C][Branch1][C][O][=N][Ring2][Ring2][Ring1]
InChI: InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1
Topological polar surface area: 297.0
XLogP: -8.7
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,9R)-9-hydroxydec-2-enoic 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 an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,9R)-9-hydroxydec-2-enoic acid. It is a conjugate acid of an ascr#15(1-).
IUPAC name: (E,9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid
SMILES: C[C@H](CCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch1][=N][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/C16H28O6/c1-11(8-6-4-3-5-7-9-15(19)20)21-16-14(18)10-13(17)12(2)22-16/h7,9,11-14,16-18H,3-6,8,10H2,1-2H3,(H,19,20)/b9-7+/t11-,12+,13-,14-,16-/m1/s1
Topological polar surface area: 96.2
XLogP: 1.9
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3 It is a tautomer of a 2-methyl-DL-serine.
IUPAC name: 2-azaniumyl-3-hydroxy-2-methylpropanoate
SMILES: CC(N)(CO)C(=O)O
SELFIES: [C][C][Branch1][C][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
Topological polar surface area: 88.0
XLogP: -3.2
The molecule is dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate.
IUPAC name: (5-methylsulfanyl-2,3-dioxopentyl) phosphate
SMILES: CSCCC(=O)C(=O)COP(=O)([O-])[O-]
SELFIES: [C][S][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2
Topological polar surface area: 132.0
XLogP: -1.7
The molecule is a ketooctose derivative that is D-glycero-D-altro-octulose carrying two phosphate substituents at positions 1 and 8. It is a ketooctose derivative and a ketose phosphate.
IUPAC name: [(2S,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
SMILES: O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C8H18O14P2/c9-3(1-21-23(15,16)17)5(11)7(13)8(14)6(12)4(10)2-22-24(18,19)20/h3,5-9,11-14H,1-2H2,(H2,15,16,17)(H2,18,19,20)/t3-,5+,6+,7+,8-/m0/s1
Topological polar surface area: 252.0
XLogP: -6.7
The molecule is a member of the class of phenylureas that is urea in which each nitrogen is substituted by a 4-chloro-3-(trifluoromethyl)phenyl group. It has a role as an epitope. It is an organofluorine pesticide, an organochlorine pesticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a member of phenylureas. It derives from a 1,3-diphenylurea.
IUPAC name: 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILES: OC(=Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
SELFIES: [O][C][=Branch2][Ring1][#Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]
InChI: InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)
Topological polar surface area: 41.1
XLogP: 6.2
The molecule is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional 4-methylphenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is a member of phenazines and an organic cation.
IUPAC name: 3,6-dimethyl-8-N,10-bis(4-methylphenyl)phenazin-10-ium-2,8-diamine
SMILES: Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][=C][N][C][=C][C][Branch1][C][C][=C][N][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][C][Ring1][Branch2][=N+1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C28H26N4/c1-17-5-9-21(10-6-17)30-22-13-20(4)28-27(15-22)32(23-11-7-18(2)8-12-23)26-16-24(29)19(3)14-25(26)31-28/h5-16H,1-4H3,(H2,29,30)/p+1
Topological polar surface area: 54.8
XLogP: 6.7
The molecule is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It is isolated from several plants including spearmint. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It derives from a ferulic acid. It is a conjugate acid of a glycosmisate. It is an enantiomer of a (2S,3R)-glycosmisic acid.
IUPAC name: (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILES: COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=N][C@@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@H1][Ring1][S][C][O][=C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1
Topological polar surface area: 105.0
XLogP: 2.1
The molecule is a prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.
IUPAC name: (7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl
SELFIES: [C][C@@H1][C][C@H1][C@H1][C@H1][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][O][Branch1][C][O][C][=Branch1][C][=O][C][O][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][C@H1][Ring2][Ring1][#Branch1][Cl]
InChI: InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1
Topological polar surface area: 94.8
XLogP: 2.2
The molecule is a member of the class of anthocyanin chlorides that has cyanin cation as the cationic counterpart. It contains a cyanin.
IUPAC name: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
SMILES: Cl.[O-]c1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
SELFIES: [Cl].[O-1][C][=C][C][Branch2][Branch1][#C][C][=O+1][C][=C][C][Branch1][C][O][=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][Ring2][Ring1][Ring1][C][=C][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][C][=C][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
Topological polar surface area: 260.0
The molecule is a tertiary amine. It has a role as an estrogen antagonist and an estrogen receptor modulator. It derives from a hydride of a stilbene.
IUPAC name: 2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
SMILES: CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=Branch1][=N][=C][Branch1][C][/Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
Topological polar surface area: 12.5
XLogP: 7.2
The molecule is a hydroxyisoflavanone comprising isoflavanone carrying three hydroxy substituents at positions 5, 7 and 4'. It has a role as a bacterial metabolite.
IUPAC name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2OCC1c1ccc(O)cc1
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2
Topological polar surface area: 87.0
XLogP: 2.6
The molecule is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-heptaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
IUPAC name: 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5-methoxy-2-methylbenzene-1,4-diol
SMILES: COc1cc(O)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch2][Branch1][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][Ring2][Ring2][O][O]
InChI: InChI=1S/C43H66O3/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-40-39(9)41(44)31-42(46-10)43(40)45/h17,19,21,23,25,27,29,31,44-45H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+
Topological polar surface area: 49.7
XLogP: 14.6
The molecule is a carbohydrate acid derivative anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a luteolin 7-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-beta-D-glucosiduronate(2-).
IUPAC name: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc([O-])c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1
Topological polar surface area: 206.0
XLogP: 1.4
The molecule is an organochlorine compound that is the hydrate of trichloroacetaldehyde. It has a role as a sedative, a general anaesthetic, a mouse metabolite and a xenobiotic. It is an organochlorine compound, an aldehyde hydrate and an ethanediol.
IUPAC name: 2,2,2-trichloroethane-1,1-diol
SMILES: OC(O)C(Cl)(Cl)Cl
SELFIES: [O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
Topological polar surface area: 40.5
XLogP: 1.0
The molecule is the D-enantiomer of glyceraldehyde. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a L-glyceraldehyde.
IUPAC name: (2R)-2,3-dihydroxypropanal
SMILES: O=C[C@H](O)CO
SELFIES: [O][=C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1
Topological polar surface area: 57.5
XLogP: -1.6
The molecule is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
IUPAC name: [(2R)-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
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][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/b10-9-/t20-,22?,23-,24+,25-,26-,27?/m1/s1
Topological polar surface area: 203.0
XLogP: 2.5