introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an aralkylglucosinolate that is glucotropeolin in which the phenyl group is substituted at position 3 by a methoxy group. It derives from a glucotropeolin. It is a conjugate base of a glucolimnanthin.
IUPAC name: [(Z)-[2-(3-methoxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
SMILES: COc1cccc(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][S][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][#Branch2]
InChI: InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1
Topological polar surface area: 212.0
XLogP: -0.3
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a benzoate ester, an epoxide, a lathyrane diterpenoid and an acetate ester.
IUPAC name: [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
SMILES: CC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3[C@@H](/C=C(\C)C(=O)[C@@]2(OC(=O)c2ccccc2)C[C@@H]1C)C3(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][C@H1][O][C@][Ring1][Ring1][Branch1][C][C][C][C][C@H1][C@@H1][Branch2][Ring2][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C@@][Ring1][#C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][O][C][C][Ring2][Ring1][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C29H36O6/c1-16-14-21-20(27(21,4)5)12-13-28(6)25(34-28)22-23(33-18(3)30)17(2)15-29(22,24(16)31)35-26(32)19-10-8-7-9-11-19/h7-11,14,17,20-23,25H,12-13,15H2,1-6H3/b16-14+/t17-,20-,21+,22+,23-,25+,28+,29+/m0/s1
Topological polar surface area: 82.2
XLogP: 5.2
The molecule is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and acetoxy substituents at position 7. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a cyclic ketone, a polyketide, a secondary alcohol and an acetate ester.
IUPAC name: [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] acetate
SMILES: CC(=O)OC1(C)C(=O)C=C2C=C(CC(C)O)OC=C2C1=O
SELFIES: [C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][O][O][C][=C][Ring1][#Branch2][C][Ring1][S][=O]
InChI: InChI=1S/C15H16O6/c1-8(16)4-11-5-10-6-13(18)15(3,21-9(2)17)14(19)12(10)7-20-11/h5-8,16H,4H2,1-3H3
Topological polar surface area: 89.9
XLogP: 0.4
The molecule is an aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl. It has a role as a fragrance.
IUPAC name: 1-phenylpropan-1-one
SMILES: CCC(=O)c1ccccc1
SELFIES: [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Topological polar surface area: 17.1
XLogP: 2.2
The molecule is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are replaced by bromo groups. It has a role as a marine metabolite and an apoptosis inducer. It is a monocarboxylic acid and a 2-bromocarboxylic acid. It derives from an acetic acid.
IUPAC name: 2,2-dibromoacetic acid
SMILES: O=C(O)C(Br)Br
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][Br][Br]
InChI: InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)
Topological polar surface area: 37.3
XLogP: 1.5
The molecule is a thiocarboxamide consiting of acetamide having the oxygen replaced by sulfur. It has a role as a hepatotoxic agent. It derives from an acetamide.
IUPAC name: ethanethioamide
SMILES: CC(=N)S
SELFIES: [C][C][=Branch1][C][=N][S]
InChI: InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)
Topological polar surface area: 58.1
XLogP: -0.3
The molecule is a tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'S-diastereomer). It has a role as a metabolite. It is a polyketide, a polyphenol and a tetrahydroxyanthraquinone. It is a conjugate acid of a (1'S,5'S)-5'-hydroxyaverantin(1-).
IUPAC name: 2-[(1S,5S)-1,5-dihydroxyhexyl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
SMILES: C[C@H](O)CCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
SELFIES: [C][C@H1][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1
Topological polar surface area: 156.0
XLogP: 2.5
The molecule is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6' and hydroxy groups at positions 2', 4 and 4''. It has been isolated from Aspergillus taichungensis. It has a role as a mycotoxin and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene.
IUPAC name: 2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILES: COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)cc1
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][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C20H18O5/c1-24-17-11-16(12-3-7-14(21)8-4-12)20(25-2)19(23)18(17)13-5-9-15(22)10-6-13/h3-11,21-23H,1-2H3
Topological polar surface area: 79.2
XLogP: 4.1
The molecule is the cation resulting from the protonation of the nitrogen atom of tert-butylamine. It is a conjugate acid of a tert-butylamine.
IUPAC name: tert-butylazanium
SMILES: CC(C)(C)[NH3+]
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][NH3+1]
InChI: InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1
Topological polar surface area: 27.6
XLogP: 0.3
The molecule is a 3',5'-cyclic purine nucleotide in which the purine nucleobase is specified as guanidine. It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a guanyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It is a conjugate acid of a 3',5'-cyclic GMP(1-).
IUPAC name: 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Ring1][P][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 171.0
XLogP: -3.4
The molecule is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with 1-hydroxy group of nonane-1,3-diol. It is a secondary alcohol and an acetate ester.
IUPAC name: 3-hydroxynonyl acetate
SMILES: CCCCCCC(O)CCOC(C)=O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C11H22O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h11,13H,3-9H2,1-2H3
Topological polar surface area: 46.5
XLogP: 2.7
The molecule is a terminal acetylenic compound and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid.
IUPAC name: [(E)-4-methylhept-4-en-1-yn-3-yl] (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILES: C#CC(OC(=O)[C@@H]1C(C=C(C)C)C1(C)C)/C(C)=C/CC
SELFIES: [C][#C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C@@H1][C][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][/C][Branch1][C][C][=C][/C][C]
InChI: InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+/t14?,15?,16-/m0/s1
Topological polar surface area: 26.3
XLogP: 5.0
The molecule is a monoacyl alpha,alpha-trehalose in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It has a role as a bacterial metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][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@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)39-26-24(35)22(33)19(17-30)38-28(26)40-27-25(36)23(34)21(32)18(16-29)37-27/h18-19,21-30,32-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
Topological polar surface area: 196.0
XLogP: 3.7
The molecule is a diterpenoid that is the 3alpha-hydroxy-11-oxo derivative of ent-cassa-12,15-diene. It is a diterpenoid, an enone and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
IUPAC name: (1S,4aR,4bR,7R,8aS,10aR)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
SMILES: C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)[C@@H]1C
SELFIES: [C][=C][C][=C][C][=Branch1][C][=O][C@@H1][C@H1][Branch2][Ring1][#Branch1][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@@][Ring1][=N][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C20H30O2/c1-6-13-11-15(21)18-14(12(13)2)7-8-16-19(3,4)17(22)9-10-20(16,18)5/h6,11-12,14,16-18,22H,1,7-10H2,2-5H3/t12-,14-,16-,17-,18+,20-/m1/s1
Topological polar surface area: 37.3
XLogP: 4.3
The molecule is an aminopyrimidine in which the pyrimidine ring bears amino and hydroxy substituents at positions 2 and 4, respectively. It is a pyrimidone, an aminopyrimidine and a pyrimidine nucleobase.
IUPAC name: 2-amino-1H-pyrimidin-6-one
SMILES: N=c1nc(O)cc[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][NH1][Ring1][#Branch1]
InChI: InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
Topological polar surface area: 67.5
XLogP: -1.0
The molecule is a docosenoic acid having a cis- double bond at C-13. It is found particularly in brassicas - it is a major component of mustard and rapeseed oils and is produced by broccoli, Brussels sprouts, kale, and wallflowers. It is a conjugate acid of an erucate.
IUPAC name: (Z)-docos-13-enoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
Topological polar surface area: 37.3
XLogP: 8.7
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4-[(7-phenyl-3-sulfobenzo[a]phenazin-5-ylidene)amino]benzene-1,3-disulfonic acid. It is a conjugate base of an azocarmine B free acid.
IUPAC name: 4-[(7-phenyl-3-sulfonatobenzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonate
SMILES: O=S(=O)([O-])c1ccc(Nc2cc3c(nc4ccccc4[n+]3-c3ccccc3)c3ccc(S(=O)(=O)[O-])cc23)c(S(=O)(=O)[O-])c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][N][Ring1][#Branch2][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C28H19N3O9S3/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17/h1-16H,(H3,32,33,34,35,36,37,38,39,40)/p-2
Topological polar surface area: 226.0
XLogP: 3.8
The molecule is a fatty acid ester obtained by the formal condensation of egonol with propionic acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from a propionic acid and an egonol. It derives from a hydride of a 1-benzofuran.
IUPAC name: 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl propanoate
SMILES: CCC(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
SELFIES: [C][C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C22H22O6/c1-3-21(23)25-8-4-5-14-9-16-12-18(28-22(16)20(10-14)24-2)15-6-7-17-19(11-15)27-13-26-17/h6-7,9-12H,3-5,8,13H2,1-2H3
Topological polar surface area: 67.1
XLogP: 4.7
The molecule is a member of the class of furans that is 5-methyl-2,3-dihydrofuran with a hydroxy group at position 4 and a keto group at position 3. It has a role as a metabolite. It is a member of furans, an enol and a cyclic ketone. It derives from a 5-methyl-2,3-dihydrofuran.
IUPAC name: 4-hydroxy-5-methylfuran-3-one
SMILES: CC1=C(O)C(=O)CO1
SELFIES: [C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][O][Ring1][#Branch1]
InChI: InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
Topological polar surface area: 46.5
XLogP: 0.3
The molecule is a 2',3'-cyclic purine nucleotide in which guanosine is used as the parent nucleoside. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic GMP(1-).
IUPAC name: 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-1H-purin-6-one
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H]4OP(=O)(O)O[C@H]43)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][N][C][=Ring1][P][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 171.0
XLogP: -3.4
The molecule is a hydroxy fatty acid anion that is the conjugate base of 18-hydroxyarachidonic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 18-HETE.
IUPAC name: (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate
SMILES: CCC(O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][Branch1][C][O][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-
Topological polar surface area: 60.4
XLogP: 5.4
The molecule is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-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]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][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][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+/m0/s1
Topological polar surface area: 198.0
XLogP: -4.2
The molecule is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of 17(R)-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a 17(R)-HDoHE.
IUPAC name: (4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.7
The molecule is a hydroxydocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid.
IUPAC name: (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+
Topological polar surface area: 60.4
XLogP: 5.7
The molecule is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a peonidin.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=C][C][=O+1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][O][C@@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O][=C][C][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24-/m1/s1
Topological polar surface area: 176.0
The molecule is an aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease. It has a role as a vasodilator agent and a H1-receptor agonist. It is an aminoalkylpyridine and a secondary amino compound.
IUPAC name: N-methyl-2-pyridin-2-ylethanamine
SMILES: CNCCc1ccccn1
SELFIES: [C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3
Topological polar surface area: 24.9
XLogP: 0.4
The molecule is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of glutamic acid. It is a N-acylglutamic acid and an indoleacetic acid amide conjugate. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)glutamate(2-).
IUPAC name: 2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid
SMILES: O=C(O)CCC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)
Topological polar surface area: 120.0
XLogP: 0.6
The molecule is an O-acylcarnitine compound having 2-ethylacryloyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a tautomer of an O-tiglylcarnitine.
IUPAC name: 3-(2-methylidenebutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C=C(CC)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h10H,2,6-8H2,1,3-5H3
Topological polar surface area: 66.4
XLogP: 1.8
The molecule is the L-alpha-amino acid anion that is a conjugate base of L-cystine, formed by loss of a proton from each of the carboxy groups. It is the major microspecies at pH > 9.4. It has a role as a human metabolite. It is a conjugate base of a L-cystine.
IUPAC name: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate
SMILES: N[C@@H](CSSC[C@H](N)C(=O)[O-])C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][=C][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p-2/t3-,4-/m0/s1
Topological polar surface area: 183.0
XLogP: -5.0
The molecule is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups. It has a role as an alkylating agent, a mutagen, a carcinogenic agent and a genotoxin. It derives from a urea.
IUPAC name: 1-ethyl-1-nitrosourea
SMILES: CCN(N=O)C(=N)O
SELFIES: [C][C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=N][O]
InChI: InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)
Topological polar surface area: 75.8
XLogP: 0.2
The molecule is a brassinosteroid that is 6-deoxocathasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a campestane.
IUPAC name: (5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][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/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1
Topological polar surface area: 37.3
XLogP: 7.9