mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CN[C@@H](C[NH2+]1)C(=O)N</smiles> is conjugate acid of (S)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of a (S)-piperazine-2-carboxamide.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is conjugate base of 12(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 12(S)-HPETE.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a keto-disaccharide consisting of alpha,alpha-trehalose with the keto group at the 3-position. It is a keto-disaccharide and a glycosyl glycoside.
The molecule <smiles>C([C@@H]([C@@H](CS(=O)(=O)[O-])O)O)C(=O)C(=O)[O-]</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and sulfo groups of 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconnic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid.
The molecule <smiles>CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N</smiles> is a quinolone that is 1-methylquinolin-2-one which carries a 3-chlorophenyl and an amino(4-chlorophenyl)(1-methyl-imidazol-5-yl)methyl groups at the 4 and 6 positions, respectively (the R-isomer). It has a role as an antineoplastic agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and an apoptosis inducer. It is a quinolone, a member of monochlorobenzenes, a member of imidazoles and a primary amino compound.
The molecule <smiles>CC(CO)C(O)=O</smiles> is A 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine. Its functional parent is propionic acid. It is a conjugate acid of 3-hydroxyisobutyrate. It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-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>OC1=C(O)C=C(\C=C\C2=CC([O-])=CC(=O)O2)C=C1</smiles> is an organic anion that is the conjugate base of hispidin resulting from the deprotonation of the 4-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CNCCCC(=O)c1ccc(O)nc1O</smiles> is A dihydroxypyridine that is pseudooxynicotine in which the hydrogens at positions 2 and 6 on the pyridine ring are substituted by hydroxy groups. Its functional parent is pseudooxynicotine. It is also related to or classified as dihydroxypyridine, secondary amino compound, aromatic ketone.
The molecule <smiles>Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O</smiles> is an organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology. It has the role of plant metabolite. It has the role of histological dye.  It is also related to or classified as tertiary alcohol . It is also related to or classified as polyphenol, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>[H]C(C([H])=C(O)C(O)=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A seco-androstane that is hexahydro-1H-indene-1,5(4H)-dione which is substituted at the 7a position by a methyl group and at the 4 position by a 1-carboxy-1-hydroxy-4-methyl-5-oxohepta-1,3-dien-7-yl group (the S,S,S-diastereoisomer). It is a conjugate acid of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate.  It is also related to or classified as enol .   It is also related to or classified as 2-hydroxy carboxylic acid . It is also related to or classified as seco-androstane, hydroxy monocarboxylic acid, 6-oxo monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C. It has a role as an antineoplastic agent, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a member of xanthones and a polyphenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)O)C(=O)O</smiles> is a member of the class of phenazines carrying carboxy substituents at positions 1 and 6. A natural product found in Streptomyces species. It has a role as a bacterial metabolite. It is a member of phenazines and a dicarboxylic acid. It is a conjugate acid of a phenazine-1,6-dicarboxylate.
The molecule <smiles>CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is S-methyl-5-thio-D-ribulose 1-phosphate. Its functional parent is D-ribulose. It is a conjugate acid of S-methyl-5-thio-D-ribulose 1-phosphate(2-). It is also related to or classified as deoxyribulose phosphate.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1O)=O)=O)O</smiles> is A monocarboxylic acid that is the conjugate base of kermesic acid, obtained from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a branched amino pentasaccharide having beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O</smiles> is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
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[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@]7(C[C@H]([C@H]([C@H](O7)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)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 where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-).
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A tetrasaccharide consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose. It has the role of mouse metabolite. It has the role of plant metabolite. Its functional parent is raffinose. Its functional parent is sucrose. It is also related to or classified as tetrasaccharide . It is also related to or classified as raffinose family oligosaccharide.
The molecule <smiles>C(CN(C(C)C)N(N=O)O)CN</smiles> is A nitroso compound that is triazane in which the nitrogen at position 1 is substituted by an isopropyl group and a 3-aminopropyl group, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It is a nitric oxide donor. It has the role of nitric oxide donor. It is also related to or classified as nitroso compound, primary amino compound, tertiary amino compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of tryptophanium. It has a role as a bacterial metabolite. It is a conjugate acid of a D-tryptophan. It is an enantiomer of a L-tryptophanium.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)O)C)C</smiles> is a pentacyclic triterpenod that is 9beta,19-cyclolanost-24-ene which is substituted by hydroxy groups at the 3beta and 28 positions. It is a pentacyclic triterpenoid, a member of phytosterols and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a hydride of a lanostane.
The molecule <smiles>COC1=CC=CC=C1OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of guaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a guaiacol sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4S,7R,8R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]</smiles> is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted at positions 2 and 5 by 4-ethylphenyl and 3-nitrobenzamido groups respectively. It is a member of 1,3-benzoxazoles, a member of benzamides and a C-nitro compound.
The molecule <smiles>N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O</smiles> is S-(5-deoxy-D-ribos-5-yl)-L-homocysteine. Its functional parent is D-ribofuranose. It is also related to or classified as homocysteines.
The molecule <smiles>CSCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (methylthio)acetic acid. Its functional parent is thioglycolate(1-). It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC(=C(C=C1N)C(=O)NCC(=O)O)O</smiles> is an N-acylglycine in which the acyl group is specified as 5-amino-2-hydroxybenzoyl. It has a role as a metabolite. It derives from a salicyluric acid.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\CCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-icosenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z)-icosenoyl-CoA(4-).
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an optically active form of O(4)-phosphonatotyrosine(2-) having L-configuration. It is a conjugate base of an O(4)-phospho-L-tyrosine. It is an enantiomer of an O(4)-phosphonato-D-tyrosine(2-).
The molecule <smiles>C1=C2C(=CN=N1)N=C(N2)N</smiles> is a organonitrogen heterocyclic compound that is 1H-imidazo[4,5-d]pyridazine substituted by an amino group at position 2. A guanidine alkaloid isolated from Anchinoe paupertas, it exhibits cytotoxic activity against human and murine tumor cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and an organonitrogen heterocyclic compound.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N</smiles> is a dipeptide that is the N-(L-beta-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and an isoleucine.
The molecule <smiles>S1C=2C(=O)NCC=CC=C[C@@H](OC)C[C@H](CC3=NC(C(N[C@H](C1)C(=O)O[C@@H](CC2)C)=O)=CO3)O</smiles> is Griseoviridin C. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> is (2R,3R,4R)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C=CO2)C)O</smiles> is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of resorcinols and a member of chromones. It derives from a chromone.
The molecule <smiles>C[S+](C)CC[C@H](N)C(O)=O</smiles> is A sulfonium compound that is the conjugate acid of S-methyl-L-methioninate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of S-methyl-L-methioninate. It is also related to or classified as sulfonium compound.
The molecule <smiles>CN(C)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+].[Cl-]</smiles> is an organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a histological dye and a fluorochrome. It contains a Gallamin blue(1+).
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid.
The molecule <smiles>[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F</smiles> is A cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor.  It is also related to or classified as mesotrione . It is also related to or classified as cyclohexanones, (trifluoromethyl)benzenes, C-nitro compound.
The molecule <smiles>CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O</smiles> is a substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has a role as an alpha-adrenergic antagonist and a vasodilator agent. It is a member of imidazoles, a member of phenols, a tertiary amino compound and a substituted aniline.
The molecule <smiles>CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4</smiles> is a heteropentacyclic isoquinoline alkaloid having a tertiary amino bridging group. It is an isoquinoline alkaloid, a tertiary amine and an organic heteropentacyclic compound.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A glycosylglucose consisting of an alpha-D-xylopyranose residue and a F-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-xylose. Its functional parent is D-glucopyranose. It is also related to or classified as glycosylglucose.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino octasaccharide comprised of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine,beta-D-galactose and N-acetyl-beta-D-glucosamine residues, linked (1->4), (1->3), (1->4), (1->3) and (1->4), to the reducing-end and centrally positioned GlcNAc residues of which are also (1->3)-linked alpha-L-fucose residues. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O)O</smiles> is an abietane diterpenoid that is ferruginol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid and a member of catechols. It derives from a ferruginol.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is the S-succinoyl derivative of glutathione. It is a conjugate acid of S-(3-carboxylatopropanoyl)glutathionate(2-). It is also related to or classified as S-acylglutathione .
The molecule <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-12061. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+](C)(C)CCCC(O)[C@H](N)C(O)=O</smiles> is the 3-hydroxy derivative of N(6),N(6),N(6)-trimethyl-L-lysine. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as N(6),N(6),N(6)-trimethyl-L-lysine . It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O</smiles> is a member of the class of oxindoles that is 2-oxindole carrying a carboxymethyl substituent at position 3. It has a role as a plant metabolite. It is a monocarboxylic acid, a member of indole-3-acetic acids and a member of oxindoles. It is a tautomer of a 2-hydroxy-(indol-3-yl)acetic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide comprising two N-acetyl-beta-D-galactosamine residues linked (1->6). It is also related to or classified as amino disaccharide, galactosamine oligosaccharide.
The molecule <smiles>C[S+](CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is the S-adenosyl derivative of methioninamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a sulfonium compound and a member of adenosines. It derives from a 3-methylthiopropylamine. It is a conjugate base of a S-adenosylmethioninaminium.
The molecule <smiles>CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O</smiles> is the monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and a cofactor. It is a vitamin B6 phosphate, a member of methylpyridines, a monohydroxypyridine and a pyridinecarbaldehyde. It derives from a pyridoxal. It is a conjugate acid of a pyridoxal 5'-phosphate(2-).
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. 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)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-phytanyl-sn-glycerol 1-phospholipid anion. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate base of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A tetrasaccharide that is alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-beta-D-galactopyranose in which the hydroxy group at position 2 of the galactopyranose moiety bearing the anomeric hydroxy group has been glycosylated by a molecule of alpha-L-fucopyranose. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-Galp. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C[C@@H](CO)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</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyisobutyric acid. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from an isobutyryl-CoA and a (S)-3-hydroxyisobutyric acid. It is a conjugate acid of a (S)-3-hydroxyisobutyryl-CoA(4-).
The molecule <smiles>C1CN[C@@H](CN1)C(=O)O</smiles> is a piperazine-2-carboxylic acid having (S)-configuration. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is an enantiomer of a (R)-piperazine-2-carboxylic acid. It is a tautomer of a (S)-piperazine-2-carboxylic acid zwitterion.