introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of ferulic acid with one of the hydroxy groups of tartaric acid. It is an aromatic ether, a cinnamate ester, a dicarboxylic acid, a member of phenols and a tetraric acid derivative. It derives from a 2,3-dihydroxybutanedioic acid.
IUPAC name: 2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butanedioic acid
SMILES: COc1cc(C=CC(=O)OC(C(=O)O)C(O)C(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)
Topological polar surface area: 151.0
XLogP: 0.4
The molecule is a member of triazoles and a heteroaryl hydroxy compound. It is a tautomer of a 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.
IUPAC name: 2-phenyl-1H-1,2,4-triazol-5-one
SMILES: Oc1ncn(-c2ccccc2)n1
SELFIES: [O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O]
InChI: InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
Topological polar surface area: 44.7
XLogP: 0.9
The molecule is a morphinane alkaloid that is a derivative of morphine with a 2-morpholinoethyl group at the 3-position. It has a role as an antitussive, an opioid analgesic, a mu-opioid receptor agonist and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid.
IUPAC name: (4R,4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILES: CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
SELFIES: [C][N][C][C][C@][C][=C][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][O][C@H1][Ring2][Ring1][C][C@@H1][Branch1][C][O][C][=C][C@H1][Ring2][Ring1][#Branch1][C@H1][Ring2][Ring1][O][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1
Topological polar surface area: 54.4
XLogP: 0.8
The molecule is a cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has a role as a fragrance, a volatile oil component and a plant metabolite. It is an enone, an apo carotenoid monoterpenoid and a cyclic monoterpene ketone.
IUPAC name: (E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
SMILES: C/C=C/C(=O)C1=C(C)C=CCC1(C)C
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
Topological polar surface area: 17.1
XLogP: 3.2
The molecule is an androstanoid that is (5alpha)-androst-3-ene substituted by an oxo group at position 5. It has a role as a human metabolite. It is a 17-oxo steroid and an androstanoid.
IUPAC name: (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CCC=C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5,13-16H,4,6-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1
Topological polar surface area: 17.1
XLogP: 4.9
The molecule is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a keto-D-gluconic acid, a 3-oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-D-gluconate.
IUPAC name: (2R,4R,5R)-2,4,5,6-tetrahydroxy-3-oxohexanoic acid
SMILES: O=C(O)[C@H](O)C(=O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3-,5-/m1/s1
Topological polar surface area: 135.0
XLogP: -2.8
The molecule is an 18-membered cyclodepsipeptide having a 3-formamido-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a member of phenols, a member of formamides and a member of benzamides.
IUPAC name: N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8-(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-13-propan-2-yl-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]-3-formamido-2-hydroxybenzamide
SMILES: CC[C@H](C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc(N=CO)c2O)[C@@H](C)OC(=O)[C@H](C(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)N=C1O
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring2][N][=C][O][=C][Ring1][=Branch2][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring2][Ring2][#C][O]
InChI: InChI=1S/C36H51N3O13/c1-11-19(6)28-31(44)38-24(15-17(2)3)29(42)36(9,10)35(48)52-27(18(4)5)34(47)49-20(7)25(33(46)50-21(8)32(45)51-28)39-30(43)22-13-12-14-23(26(22)41)37-16-40/h12-14,16-21,24-25,27-28,41H,11,15H2,1-10H3,(H,37,40)(H,38,44)(H,39,43)/t19-,20+,21-,24-,25-,27-,28-/m0/s1
Topological polar surface area: 230.0
XLogP: 5.9
The molecule is carboxylate anion of demethylsulochrin. It is a conjugate base of a demethylsulochrin. It is a conjugate acid of a demethylsulochrin(2-).
IUPAC name: 2-(2-carboxy-4-hydroxy-6-methoxybenzoyl)-3-hydroxy-5-methylphenolate
SMILES: COc1cc([O-])cc(C(=O)O)c1C(=O)c1c(O)cc(C)cc1O
SELFIES: [C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1
Topological polar surface area: 127.0
XLogP: 3.3
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazamox. It is a conjugate base of a (R)-imazamox. It is an enantiomer of a (S)-imazamox(1-).
IUPAC name: 5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylate
SMILES: COCc1cnc(C2=NC(=O)[C@@](C)(C(C)C)N2)c(C(=O)[O-])c1
SELFIES: [C][O][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/p-1/t15-/m1/s1
Topological polar surface area: 104.0
XLogP: 1.5
The molecule is a chloroaniline in which the chloro atom is para to the aniline amino group. It is a chloroaniline and a member of monochlorobenzenes.
IUPAC name: 4-chloroaniline
SMILES: Nc1ccc(Cl)cc1
SELFIES: [N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
Topological polar surface area: 26.0
XLogP: 1.9
The molecule is an acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a glutaryl-CoA.
IUPAC name: 5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxopentanoate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 440.0
XLogP: -5.5
The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols, a tricyclic diterpenoid and an ether.
IUPAC name: (9R,10aS)-9-ethoxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,9,10,10a-tetrahydrophenanthren-3-one
SMILES: CCO[C@@H]1C[C@@H]2C(=CC(=O)CC2(C)C)c2cc(O)c(C(C)C)cc21
SELFIES: [C][C][O][C@@H1][C][C@@H1][C][=Branch1][=C][=C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C21H28O3/c1-6-24-20-10-18-16(7-13(22)11-21(18,4)5)15-9-19(23)14(12(2)3)8-17(15)20/h7-9,12,18,20,23H,6,10-11H2,1-5H3/t18-,20-/m1/s1
Topological polar surface area: 46.5
XLogP: 3.7
The molecule is a xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyphenyl group at the 9-position. It has a role as a fluorochrome and an epitope. It derives from a fluorescein.
IUPAC name: 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid
SMILES: O=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][F][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Ring1][Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][O]
InChI: InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)
Topological polar surface area: 121.0
XLogP: 2.4
The molecule is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.
IUPAC name: (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
SMILES: O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@H1][Branch2][Ring1][Ring2][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][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][=N]
InChI: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1
Topological polar surface area: 168.0
XLogP: -0.1
The molecule is a methoxyisoflavan that is the 2'-O-methyl derivative of (-)-phaseollinisoflavan. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (-)-phaseollinisoflavan.
IUPAC name: (3R)-3-(5-methoxy-2,2-dimethylchromen-6-yl)-3,4-dihydro-2H-chromen-7-ol
SMILES: COc1c([C@@H]2COc3cc(O)ccc3C2)ccc2c1C=CC(C)(C)O2
SELFIES: [C][O][C][=C][Branch2][Ring1][C][C@@H1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][C][=C][Ring1][P][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2]
InChI: InChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-6-16(20(17)23-3)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3/t14-/m0/s1
Topological polar surface area: 47.9
XLogP: 4.2
The molecule is a hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HPE(8,10,14)TrE(1-).
IUPAC name: (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\CCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][S][/C][=C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/b11-8-,13-10-,17-14+/t19-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.9
The molecule is an optically active form of 15-HETE having 15(R)-configuration. It is a conjugate acid of a 15(R)-HETE(1-). It is an enantiomer of a 15(S)-HETE.
IUPAC name: (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoic acid
SMILES: CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.1
The molecule is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 18. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 18-HETE(1-).
IUPAC name: (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoic acid
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]
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)/b6-4-,7-5-,12-10-,13-11-
Topological polar surface area: 57.5
XLogP: 4.8
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(20Z,23Z,26Z,29Z,32Z)-octatriaconta-20,23,26,29,32-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,20-21,46-48,52-54,58,69-70H,4-7,10,13,16,19,22-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 400.0
XLogP: 9.6
The molecule is a member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a member of flavones and an oxo monocarboxylic acid.
IUPAC name: 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
SMILES: Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O
SELFIES: [C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)
Topological polar surface area: 63.6
XLogP: 3.4
The molecule is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite.
IUPAC name: methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2Nc3c(O)cccc3[C@@]23CCN2C[C@@H](C(C)=O)[C@@H]1C[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][#Branch2][C][C][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Ring2][C][C@H1][Ring1][=Branch2][Ring1][N]
InChI: InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15-,20+/m0/s1
Topological polar surface area: 78.9
XLogP: 1.2
The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2,3-OH-24:0).
IUPAC name: [(2S,3S)-2-(2,3-dihydroxytetracosanoylamino)-3,4-dihydroxyicosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
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][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C56H110NO19P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(60)45(62)55(70)57-40(44(61)41(59)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)39-73-77(71,72)76-54-51(68)49(66)48(65)50(67)53(54)75-56-52(69)47(64)46(63)43(38-58)74-56/h40-54,56,58-69H,3-39H2,1-2H3,(H,57,70)(H,71,72)/t40-,41?,42?,43+,44-,45?,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1
Topological polar surface area: 346.0
XLogP: 10.3
The molecule is a tetrapeptide composed of L-aspartic acid, L-leucine, L-valine and L-serine units joined in sequence. It has a role as a metabolite.
IUPAC name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CO)C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][S][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C18H32N4O8/c1-8(2)5-11(20-15(26)10(19)6-13(24)25)16(27)22-14(9(3)4)17(28)21-12(7-23)18(29)30/h8-12,14,23H,5-7,19H2,1-4H3,(H,20,26)(H,21,28)(H,22,27)(H,24,25)(H,29,30)/t10-,11-,12-,14-/m0/s1
Topological polar surface area: 208.0
XLogP: -5.0
The molecule is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-xylopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-(1->3)-galactobiose and a beta-D-Galp-(1->4)-D-Xylp.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][P][O][C@@H1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][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/C17H30O15/c18-1-4-7(20)10(23)12(25)16(29-4)32-14-9(22)5(2-19)30-17(13(14)26)31-6-3-28-15(27)11(24)8(6)21/h4-27H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12-,13-,14+,15?,16+,17+/m1/s1
Topological polar surface area: 248.0
XLogP: -5.7
The molecule is a dicarboxylic acid monoanion that is the conjugate base of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid monoanion and an oxalate. It is a conjugate base of an oxalic acid. It is a conjugate acid of an oxalate(2-).
IUPAC name: 2-hydroxy-2-oxoacetate
SMILES: O=C([O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1
Topological polar surface area: 77.4
XLogP: 0.4
The molecule is a glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside and a glycosylgalactose.
IUPAC name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2S,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](O)O[C@H](CO)[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][C][O][O][C@H1][Branch1][Ring1][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 the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is a conjugate base of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Ring2][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C19H26O13/c1-28-7-2-4-8(5-3-7)29-19-14(25)15(10(21)9(6-20)30-19)31-18-13(24)11(22)12(23)16(32-18)17(26)27/h2-5,9-16,18-25H,6H2,1H3,(H,26,27)/p-1/t9-,10+,11+,12+,13-,14-,15+,16+,18-,19-/m1/s1
Topological polar surface area: 208.0
XLogP: -1.4