introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a quercetin O-glycoside that consists of quercetin substituted by a beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative and a quercetin O-glycoside.
IUPAC name: 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][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][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20-,21+,22+,25+,26-,27-/m0/s1
Topological polar surface area: 266.0
XLogP: -0.7
The molecule is a monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue. It is a monocarboxylic acid anion, an anionic ganglioside and a N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside(1-). It is a conjugate base of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILES: CC([O-])=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][Ring2][#C][O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][N][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-1/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1
Topological polar surface area: 347.0
XLogP: -7.1
The molecule is an organic sodium salt comprising equal numbers of sodium and propionate ions. It has a role as an antifungal drug and a food preservative. It contains a propionate.
IUPAC name: sodium;propanoate
SMILES: CCC(=O)[O-].[Na+]
SELFIES: [C][C][C][=Branch1][C][=O][O-1].[Na+1]
InChI: InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1
Topological polar surface area: 40.1
The molecule is an oxysterol that is cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
IUPAC name: (3S,8R,9S,10R,13S,14S,17R)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES: CC(C)CCC[C@@](C)(O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26+,27+/m0/s1
Topological polar surface area: 60.7
XLogP: 5.3
The molecule is a C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. It has a role as a reagent. It is a member of phenylhydrazines and a C-nitro compound.
IUPAC name: (2,4-dinitrophenyl)hydrazine
SMILES: NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [N][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2
Topological polar surface area: 130.0
XLogP: 1.5
The molecule is a diterpenoid that is the 11alpha-hydroxy-derivative of ent-cassa-12,15-diene. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
IUPAC name: (1S,4R,4aR,4bR,8aR,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-4-ol
SMILES: C=CC1=C[C@@H](O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C
SELFIES: [C][=C][C][=C][C@@H1][Branch1][C][O][C@@H1][C@H1][Branch2][Ring1][Ring2][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][N][Ring1][Branch2][C][C@@H1][Ring2][Ring1][C][C]
InChI: InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1
Topological polar surface area: 20.2
XLogP: 5.8
The molecule is a 2,5-dihydro-1,3-thiazole carrying carboxy-, methyl- and (2-phosphonooxy)ethylidene-substituents at positions 2, 4 and 5 respectively. It has a role as a bacterial metabolite. It is a member of 1,3-thiazoles, a monocarboxylic acid, a phosphate monoester and an olefinic compound.
IUPAC name: (2R,5Z)-4-methyl-5-(2-phosphonooxyethylidene)-2H-1,3-thiazole-2-carboxylic acid
SMILES: CC1=N[C@@H](C(=O)O)S/C1=C\COP(=O)(O)O
SELFIES: [C][C][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][S][/C][Ring1][Branch2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/b5-2-/t6-/m1/s1
Topological polar surface area: 142.0
XLogP: -1.2
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; 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 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid.
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CC([O-])=N[C@H]1C(O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)ccc5[C@H]4CC[C@]23C)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][Branch2][Branch1][#Branch2][O][C@@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][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][C][=C][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/p-1/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30?,31-,32+/m1/s1
Topological polar surface area: 228.0
XLogP: 1.4
The molecule is an iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively. It is a phenazine and an iminium betaine.
IUPAC name: 5-methylphenazin-5-ium-1-carboxylate
SMILES: C[n+]1c2ccccc2nc2c(C(=O)[O-])cccc21
SELFIES: [C][N+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][Ring1][P]
InChI: InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3
Topological polar surface area: 56.9
XLogP: 2.9
The molecule is a chlorocatechol and a member of monochlorobenzenes. It has a role as a mouse metabolite. It derives from a DDT.
IUPAC name: 3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene-1,2-diol
SMILES: Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O
SELFIES: [O][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H
Topological polar surface area: 40.5
XLogP: 6.0
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-hydroxybenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 4-hydroxybenzoyl-AMP.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-hydroxybenzoyl) phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)c2ccc([O-])cc2)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1
Topological polar surface area: 215.0
XLogP: -1.7
The molecule is a hydrochloride prepared from equimolar amounts of (R)-tetrindole and hydrochloric acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole hydrochloride.
IUPAC name: (5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride
SMILES: Cl.c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@@H]3CCC1
SELFIES: [Cl].[C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][N][Ring1][=N][C][C][N][C@@H1][Ring1][=Branch1][C][C][C][Ring1][#Branch2]
InChI: InChI=1S/C20H26N2.ClH/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;/h9-10,13-14,18,21H,1-8,11-12H2;1H/t18-;/m1./s1
Topological polar surface area: 17.0
The molecule is the inorganic nitrate salt of lithium. It has a role as an oxidising agent. It is an inorganic nitrate salt and a lithium salt.
IUPAC name: lithium;nitrate
SMILES: O=[N+]([O-])[O-].[Li+]
SELFIES: [O][=N+1][Branch1][C][O-1][O-1].[Li+1]
InChI: InChI=1S/Li.NO3/c;2-1(3)4/q+1;-1
Topological polar surface area: 62.9
The molecule is a partly enantiopure variant of allethrin consisting of a mixture of two allethrin isomers (1R,trans;1R and 1R,trans;1S) in an approximate ratio of 1:1. Widely registered mosquito adulticide and spatial repellent. Bioallethrin is a synthetic pyrethroid used as a pesticide against household pest insects such as mosquitoes, houseflies and cockroaches.
IUPAC name: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILES: C=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O
SELFIES: [C][=C][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1
Topological polar surface area: 43.4
XLogP: 4.8
The molecule is a straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12. It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid, an acetylenic fatty acid, an allenic fatty acid and a terminal acetylenic compound.
SMILES: C#CC#CC=C=C/C=C\C=C\CC(=O)O
SELFIES: [C][#C][C][#C][C][=C][=C][/C][=C][\C][=C][\C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+
Topological polar surface area: 37.3
XLogP: 1.9
The molecule is a p-coumaroylagmatine in which the double bond of the coumaroyl component has Z-geochemistry. It derives from a cis-4-coumaric acid. It is a conjugate acid of a (Z)-p-coumaroylagmatine(1+).
IUPAC name: (Z)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILES: N=C(N)NCCCCN=C(O)/C=C\c1ccc(O)cc1
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][N][=C][Branch1][C][O][/C][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5-
Topological polar surface area: 114.0
XLogP: 0.4
The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z)-octadecadienyl. It is a conjugate acid of a 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate(2-).
IUPAC name: [3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-oxopropyl] dihydrogen phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(=O)COP(=O)(O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][O][C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C21H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h6-7,9-10H,2-5,8,11-20H2,1H3,(H2,23,24,25)/b7-6-,10-9-
Topological polar surface area: 93.1
XLogP: 5.3
The molecule is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 3-acetamido-4-hydroxybenzoic acid. The major microspecies at pH 7.3. It is a conjugate base of a 3-acetamido-4-hydroxybenzoic acid.
IUPAC name: 2-acetamido-4-carboxyphenolate
SMILES: CC([O-])=Nc1cc(C(=O)O)ccc1O
SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C9H9NO4/c1-5(11)10-7-4-6(9(13)14)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1
Topological polar surface area: 89.5
XLogP: 0.9
The molecule is octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a preuroporphyrinogen.
IUPAC name: 3-[5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate
SMILES: O=C([O-])CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)[O-])c4CCC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-])c(CC(=O)[O-])c2CCC(=O)[O-])c1CC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=C][NH1][C][Branch2][#Branch1][C][C][C][NH1][C][Branch2][Branch1][#Branch1][C][C][NH1][C][Branch2][Ring1][N][C][C][NH1][C][Branch1][Ring1][C][O][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring1][O][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][=Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Branch1][Ring2][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8
Topological polar surface area: 404.0
XLogP: 4.3
The molecule is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate and an oxo dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of an oxaloacetic acid.
IUPAC name: 2-oxobutanedioate
SMILES: O=C([O-])CC(=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2
Topological polar surface area: 97.3
XLogP: 0.7
The molecule is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone.
IUPAC name: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
Topological polar surface area: 101.0
XLogP: 2.8
The molecule is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
IUPAC name: 1,1,3,3-tetramethylurea
SMILES: CN(C)C(=O)N(C)C
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C]
InChI: InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3
Topological polar surface area: 23.6
XLogP: 0.2
The molecule is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have R configuration. It is a component of Spanish verbena oil, from Verbena triphylla. It has a role as a plant metabolite. It is a terpenoid and a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one. It is an enantiomer of a (S)-(-)-verbenone.
IUPAC name: (1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILES: CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C
SELFIES: [C][C][=C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][#Branch1][C][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1
Topological polar surface area: 17.1
XLogP: 1.6
The molecule is trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-erythronic acid.
IUPAC name: (2R,3R)-2,3-dihydroxy-4-phosphonatooxybutanoate
SMILES: O=C([O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1
Topological polar surface area: 153.0
XLogP: -2.7
The molecule is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl. It is a conjugate acid of an ethanesulfonate.
IUPAC name: ethanesulfonic acid
SMILES: CCS(=O)(=O)O
SELFIES: [C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)
Topological polar surface area: 62.8
XLogP: -0.5
The molecule is the anion of 2-oxononanoic acid. It derives from a nonanoate. It is a conjugate base of a 2-oxononanoic acid.
IUPAC name: 2-oxononanoate
SMILES: CCCCCCCC(=O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/p-1
Topological polar surface area: 57.2
XLogP: 3.6
The molecule is an N-acetyl-D-galactosamine having alpha-configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-D-galactosamine.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1
Topological polar surface area: 119.0
XLogP: -1.7
The molecule is a five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom. It is a dicarboximide and a pyrrolidinone. It derives from a succinimide.
IUPAC name: 1-iodopyrrolidine-2,5-dione
SMILES: O=C1CCC(=O)N1I
SELFIES: [O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][I]
InChI: InChI=1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2
Topological polar surface area: 37.4
XLogP: -0.2
The molecule is a long-chain fatty acid anion that is the conjugate base of 13-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 13-PAHSA.
IUPAC name: 13-hexadecanoyloxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][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/C34H66O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1
Topological polar surface area: 66.4
XLogP: 14.9
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of (4S)-4-hydroxy-L-isoleucine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine.
IUPAC name: (2S,3R,4S)-2-azaniumyl-4-hydroxy-3-methylpentanoate
SMILES: C[C@@H]([C@H](C)O)[C@H](N)C(=O)O
SELFIES: [C][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1
Topological polar surface area: 88.0
XLogP: -2.2