mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCC(CCCCCCCC(=O)[O-])O</smiles> is a hydroxy saturated fatty acid anion that is the conjugate base of 9-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-hydroxyoctadecanoic acid.
The molecule <smiles>OC1=NC=C(C=C1)C1=NCCC1</smiles> is A monohydroxypyridine that is myosmine substituted by a hydroxy group at position 6; major microspecies at pH 7.3. It is a metabolite of nornicotine produced by Shinella sp. strain HZN7. It has the role of bacterial xenobiotic metabolite. Its functional parent is myosmine. It is also related to or classified as pyrroline . It is also related to or classified as monohydroxypyridine.
The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)O)(=O)O</smiles> is A CDP-D-glucose having alpha-configuration at the anomeric centre. It is a conjugate acid of CDP-alpha-D-glucose(2-). It is also related to or classified as CDP-D-glucose .
The molecule <smiles>CC1=C[C@H]2[C@@]3(CC[C@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C)(C)C)O)C</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin E. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin E.
The molecule <smiles>C([C@@H]([C@H](C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is the D-threo-form of isocitrate(3-). It has a role as a fundamental metabolite. It is a conjugate base of a D-threo-isocitric acid. It is an enantiomer of a L-threo-isocitrate(3-).
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)C</smiles> is 2alpha-hydroxyisomotiol. It has the role of fungal metabolite. Its functional parent is isomotiol. It is also related to or classified as triterpenoid .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN(CCC1C(=O)ON2C(=O)CCC2=O)S(=O)(=O)C3=CC=CC=C3C4=C5C=CC(=[N+]6CC7=CC=CC=C7C6)C=C5OC8=C4C=CC(=C8)N9CC1=CC=CC=C1C9.[Cl-]</smiles> is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY21 succinimidyl ester(1+).
The molecule <smiles>C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)\\C)/C=C/C(C(C)(C)O)OC</smiles> is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an acetate ester, an enone, an ether and an oxo monocarboxylic acid. It is a conjugate acid of a globostellatate C(1-).
The molecule <smiles>CC(=CC/C=C(\\C)/CCO)C</smiles> is a homoallylic alcohol that is 2,6-dimethylocta-2,5-diene in which a hydrogen of the methyl group at position 8 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol, a primary alcohol and a monoterpenoid.
The molecule <smiles>N[C@@H](Cc1cccc(O)c1)C(O)=O</smiles> is A hydroxyphenylalanine that is L-phenylalanine with a substituent hydroxy group at position 3. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as hydroxyphenylalanine, non-proteinogenic L-alpha-amino acid, L-phenylalanine derivative.
The molecule <smiles>CC1(C)C=CC2=C(C=3CCC(C)(C)OC3C=4C(C(=COC24)C=5C=CC(=C(C5)O)O)=O)O1</smiles> is isopomiferin is a prenylated isoflavonoid, collapses the tumor checkpoint module (TCM) and suppresses both MYCN and TEAD4 in MYCN-amplified NBL cells. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C25H41NO6 that is isolated from several Aconitum species. It has the role of antifeedant. It has the role of plant metabolite. It is also related to or classified as diol .  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .   It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, bridged compound, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)C</smiles> is a member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an isopropyl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of guanidines, an aromatic amine, an organochlorine compound, a tertiary amino compound, a member of pyrazines and a monocarboxylic acid amide. It derives from an amiloride.
The molecule <smiles>O([C@@]12[C@@H]([C@H]([C@@](C1=O)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(O)C=C3)C)C</smiles> is A neolignan with formula C20H22O5, originally isolated from Piper kadsura. It has the role of platelet-activating factor receptor antagonist. It has the role of plant metabolite. It is also related to or classified as guaiacols .     It is also related to or classified as enone . It is also related to or classified as neolignan, bridged compound, carbobicyclic compound, cyclic ketone.
The molecule <smiles>C=CC[C@@]1(COC(=N1)C2=CC=C(C=C2)OCCCO)C(=O)NCCN3CCOCC3</smiles> is (4R)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-morpholinyl)ethyl]-4-prop-2-enyl-5H-oxazole-4-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)C\C=C\C=C(/O)C(O)=O</smiles> is A dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4E-geoisomer). It has the role of mouse metabolite. It is a conjugate acid of 2-hydroxyhepta-2,4-dienedioate.   It is also related to or classified as enol . It is also related to or classified as polyunsaturated dicarboxylic acid, dicarboxylic fatty acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxyestrone 3-O-(beta-D-glucuronide).
The molecule <smiles>CC1=CC[C@@H](C=C1)[C@H](C)CCC=C(C)C</smiles> is a sesquiterpene that is 2-methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (R configuration). 7-Epizingiberene is a specific sesquiterpene with toxic and repellent properties that is produced and stored in glandular trichomes. It has a role as an insect repellent and a semiochemical. It is a sesquiterpene and a cycloalkene.
The molecule <smiles>N[C@@H](CC(=O)c1ccccc1N)C(O)=O</smiles> is A kynurenine that has L configuration. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of L-kynureninate. It is also related to or classified as kynurenine . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of tetracosanoyl-CoA. The major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a tetracosanoyl-CoA.
The molecule <smiles>C([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)C(=O)O</smiles> is a dipeptide composed of L-aspartic acid and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-serine.
The molecule <smiles>CN1C(=O)C(=CC2=CC=C(C=C2)OC(=O)C3=CC=CO3)SC1=S</smiles> is 2-furancarboxylic acid [4-[(3-methyl-4-oxo-2-sulfanylidene-5-thiazolidinylidene)methyl]phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C(CCC=O)C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+]</smiles> is a leukotriene anion that is the conjugate base of leukotriene E4 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion and a dicarboxylic acid monoanion. It is a conjugate base of a 20-oxoleukotriene E4.
The molecule <smiles>C[C@@H]1[C@H](C[C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-sugar having 3,6-dideoxy-D-glucose as the sugar component. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-3,6-dideoxy-D-glucose(2-).
The molecule <smiles>CNC(N)=O</smiles> is A member of the class of ureas that is urea substituted by a methyl group at one of the nitrogen atoms. It is also related to or classified as ureas.
The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C24H39NO9 that is isolated from the roots of Aconitum carmichaelii. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .  It is also related to or classified as pentol .  It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, bridged compound, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a 17,18-EETeTr(1-) in which the epoxy group has (17R,18S)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(R),18(S)-EETeTr.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is diacylated at the 2- and 3-positions with palmitic acid. It has a role as a bacterial metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-).
The molecule <smiles>CC(=O)NC1=CC2=C(C=CC3=CC=CC=C32)OC1=O</smiles> is N-(3-oxo-2-benzo[f][1]benzopyranyl)acetamide. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])OP(=O)([O-])OCC[NH3+])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 1-(2-aminoethyl diphosphate); major species at pH 7.3. It is a lipid A oxoanion and a lipid A 1-(2-aminoethyl diphosphate) oxoanion. It is a conjugate base of a lipid A 1-(2-aminoethyl diphosphate).
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a dATP(3-).
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine 36:2 in which the phosphatidyl acyl groups at positions 1 and 2 are both oleoyl. Its functional parent is oleic acid. It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine . It is also related to or classified as 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-tryptophan. It derives from a L-serine and a L-tryptophan.
The molecule <smiles>CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C</smiles> is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,4aS,8aS enantiomer). It has a role as a metabolite. It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (+)-gamma-cadinene.
The molecule <smiles>COC1=CC(=CC2=C1OC(C2COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a guaiacyl lignin that is glycosmisic acid in which the alcoholic hydrogen is replaced by a sulfo group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a guaiacyl lignin, an alkyl sulfate and a member of guaiacols. It derives from a glycosmisic acid.
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutamyl-L-amino acid that is the N-(L-gamma-glutamyl) derivative of L-leucine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Val(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 38:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)[O-]</smiles> is a benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group. It is a member of benzoates and an amidobenzoate. It derives from an anthranilate. It is a conjugate base of a N-benzoylanthranilic acid.
The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O</smiles> is an indole alkaloid, an alkaloid ester and a methyl ester. It is a conjugate base of a strictosidine aglycone(1+).
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA.
The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3</smiles> is an organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-atropine.
The molecule <smiles>CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O</smiles> is a quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase. It has a role as an antibacterial drug, a DNA synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, a quinolone, a quinolone antibiotic and a fluoroquinolone antibiotic.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A disaccharide that is D-arabinofuranose in which the hydroxy group at position 2 has been converted into the corresponding D-mannopyranosyl derivative. Its functional parent is D-mannopyranose. Its functional parent is D-arabinofuranose.  It is also related to or classified as glycoside . It is also related to or classified as glycosylarabinose.
The molecule <smiles>C1CC1[C@@]2([C@]([C@]([C@](CO)([H])O2)([H])O)([H])O)N3C=NC4=C3NC(=N)N=C4O</smiles> is manganese (III) meso-tetrakis(N-ethylpyridinium-2-yl)porphyrin. It has the role of enzyme mimic. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC=O)O</smiles> is an N-formyl amino acid that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a formyl group. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-formyl amino acid and a N-acyl-L-tyrosine.
The molecule <smiles>CSCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It derives from a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O</smiles> is A D-galactosamine 1-phosphate compound having an N-acetyl substituent. It has the role of human metabolite. It is also related to or classified as D-galactosamine 1-phosphate .
The molecule <smiles>O=C(N[C@@H](CC(C)C)CC(O)=O)C[C@@H](N)C</smiles> is (3S)-3-{[(3S)-3-Aminobutanoyl]amino}-5-methylhexanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>NCCCC(=O)C1=CN=C(O)C=C1</smiles> is A hydroxypyridine that is pyridine substituted by 4-aminobutanoyl and hydroxy groups at positions 3 and 6, respectively. It is a metabolite of nornicotine produced by Shinella sp. strain HZN7. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as hydroxypyridine, primary amino compound, aromatic ketone.
The molecule <smiles>C(=C/C(=C(\\C(=O)O)/N)/C(=O)[O-])\\C=O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
The molecule <smiles>CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C</smiles> is a retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a retinoid and a vitamin A. It derives from an all-trans-retinol.
The molecule <smiles>[H][C@]12C[C@@H](C)C[C@@H](C)[C@]1([H])[C@@H](\C([O-])=C1\C(=O)N[C@@H](C[C@](C)(O)C([O-])=O)C1=O)[C@]([H])(C=C2)C(\C)=C\C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of sch 210972 resulting from the deprotonation of the carboxy and hydroxy groups. Major microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranose derivative. Its functional parent is alpha-D-Manp-(1->2)-D-Manp. It is also related to or classified as mannotriose.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose resicues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is N-acetyl-D-galactosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>C1=CC2=NC=CC(=C2C=C1/C=C\\3/C(=O)NC(=O)S3)C4=CC=NC=C4</smiles> is a thiazolidinone that is the 5-{[4-(pyridin-4-yl)quinolin-6-yl]methylene} derivative of 1,3-thiazolidine-2,4-dione. A PI3K inhibitor It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of quinolines, a member of pyridines and a thiazolidinone.
The molecule <smiles>C1C=NN=C1</smiles> is a pyrazole. It is a conjugate acid of a 4H-pyrazol-4-ide. It is a tautomer of a 3H-pyrazole and a 1H-pyrazole.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC(=O)OC1CC2=CC(=C(C(=C2)O)O)O</smiles> is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3,4,5-trihydroxyphenyl group. It has a role as a human urinary metabolite. It is a butan-4-olide and a benzenetriol. It derives from a gamma-valerolactone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-).