mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1</smiles> is A methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is also related to or classified as methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate .
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)OO2)O</smiles> is a prostanoid-LPC that is the ammonium betaine of a 2-(prostaglandin H2)-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH group; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a secondary allylic alcohol and a prostanoid. It derives from a prostaglandin H2.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,19R)-19-hydroxyicos-2-enoic acid. It is a conjugate acid of an ascr#35(1-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as methyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of an ursodeoxycholate.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C2=CC(=CC(=O)O2)O)O)O</smiles> is fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus). It has a role as an antioxidant and a fungal metabolite. It is a member of phenols and a member of 2-pyranones.
The molecule <smiles>OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl</smiles> is 2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid. Its functional parent is rac-lactic acid. It is also related to or classified as dichlorobenzene .   It is also related to or classified as carboxylic ester . It is also related to or classified as monocarboxylic acid, quinolines.
The molecule <smiles>CSCCC(=O)[O-]</smiles> is a thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-(methylthio)propionic acid.
The molecule <smiles>CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of prenyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has the role of epitope. It has the role of phosphoantigen. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is a nucleotide-(amino alcohol) that is the N,N-dimethyl derivative of CDP-ethanolamine. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N,N-dimethylethanolamine(1-).
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide formed from L-alpha-aspartyl and L-phenylalanine residues. It is obtained after the hydrolysis of aspartame in intestinal lumen. It has a role as a human xenobiotic metabolite and a human blood serum metabolite.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\CCCC(=O)[O-])O</smiles> is a HEPE(1-) that is the conjugate base of 9-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HEPE.
The molecule <smiles>C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1O)C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy group at the 9beta position. It has a role as a metabolite. It is a conjugate base of a fumigaclavine B(1+). It derives from a hydride of an ergoline.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is D-galactopyranose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>CC1=C(SC=N1)CCOP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-methyl-5-(2-phosphonooxyethyl)thiazole; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-methyl-5-(2-phosphonooxyethyl)thiazole.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monosaccharide derivative that is coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a cinnamyl alcohol beta-D-glucoside, an aromatic ether and a monosaccharide derivative. It derives from a coniferol.
The molecule <smiles>C(CS(=O)O)N=C(N)N</smiles> is a member of guanidines and an organosulfinic acid. It derives from a hypotaurine. It is a tautomer of a hypotaurocyamine zwitterion.
The molecule <smiles>C1CN(C[C@H]1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having S configuration. It is a conjugate acid of a (S)-tosufloxacin. It is an enantiomer of a (R)-tosufloxacin(1+).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(C=O)O)CCC4=CC(=O)CC[C@]34C</smiles> is a 20-hydroxy steroid, a 21-oxo steroid, a C21-steroid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a hydride of a pregnane.
The molecule <smiles>FC(S([O-])(=O)=O)(F)F</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of triflic acid. It is also related to or classified as alkanesulfonate oxoanion .
The molecule <smiles>C1CN(CC2=CC=CC=C21)/C(=N/O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/N</smiles> is a glucosiduronic acid that is the O-beta-D-glucuronide conjugate of N-hydroxydebrisoquine. It is a glucosiduronic acid and a member of guanidines. It derives from a debrisoquin.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N</smiles> is a dipeptide formed from L-alanyl and L-leucine residues. It has a role as a metabolite. It is a tautomer of an Ala-Leu zwitterion.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside that is the L-enantiomer of thymine. A synthetic thymidine nucleoside analogue with activity against HBV DNA polymerase. It has a role as an antiviral drug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It derives from a thymine. It is an enantiomer of a thymidine.
The molecule <smiles>C1C(C2=C(CN1CC3=CC=CC=C3Cl)C=CS2)O</smiles> is a thienopyridine that is ticlopidine which carries a hydroxy group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has a role as a drug metabolite. It is a thienopyridine, a member of monochlorobenzenes, a tertiary amino compound and an organic hydroxy compound. It derives from a ticlopidine.
The molecule <smiles>C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC</smiles> is LSM-36894. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C</smiles> is sarpagan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>C(CC(=O)[O-])[C@@H](CC(=O)C(=O)[O-])O</smiles> is a 4-hydroxy-2-oxoheptanedioate obtained by deprotonation of both carboxy groups of (S)-4-hydroxy-2-oxoheptanedioic acid; major species at pH 7.3. It is a conjugate base of a (S)-4-hydroxy-2-oxoheptanedioic acid.
The molecule <smiles>OC[C@@H](O)[C@H](O)CC(=O)C(O)=O</smiles> is the 2-dehydro-3-deoxy derivative of D-galactonic acid. It has the role of Escherichia coli metabolite. Its functional parent is galactonic acid. It is a conjugate acid of 2-dehydro-3-deoxy-D-galactonate. It is also related to or classified as ketoaldonic acid, hexonic acid.
The molecule <smiles>C1=CC(=C(C=C1Cl)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. It is a chlorobenzoic acid, a monohydroxybenzoic acid and a member of monochlorobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 5-chlorosalicylate.
The molecule <smiles>C12C3C(=O)O[Sb-]4(O3)OC(C5C(=O)O[Sb-](O1)(O5)OC2=O)C(=O)O4.O.O.O.[K+].[K+]</smiles> is a hydrate that is the trihydrate form of dipotassium bis[mu-tartrato(4-)]diantimonate(2-). It has a role as a schistosomicide drug. It is a hydrate and an antimony coordination entity.
The molecule <smiles>C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3</smiles> is a N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum. It has a role as a NF-kappaB inhibitor, a plant metabolite, a food component and a human blood serum metabolite. It is a member of benzodioxoles, a N-acylpiperidine, a piperidine alkaloid and a tertiary carboxamide. It derives from an (E,E)-piperic acid.
The molecule <smiles>C1CC(=O)N[C@@H](COC(=O)N(CC=C1)CC2=CC=C(C=C2)Cl)C3=CC=CC=C3</smiles> is LSM-36774. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=CC=C1)N2C=NC3=C(C2=O)SC4=NC(=C5CCCCC5=C34)N6CCOCC6</smiles> is LSM-16990. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)N=[N+]=[N-])I</smiles> is 4-azido-5-iodo-2-methoxy-N-[2-methyl-1-(phenylmethyl)-3-pyrrolidinyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC1N[C@H](C(S1)(C)C)C(=O)O</smiles> is a trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid. It is a member of thiazolidines and a monocarboxylic acid. It derives from a penicillanic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as tetradecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a tetradecanoic acid and a docosanoic acid.
The molecule <smiles>CC1(C2=C(C=CC(=C2)NC(=O)CI)[N+](=C1/C=C/C=C/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC5=C4C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C)C</smiles> is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.
The molecule <smiles>[Na+].[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O</smiles> is the organic sodium salt of sulbactam. It is also related to or classified as beta-lactam antibiotic, organic sodium salt.
The molecule <smiles>[O-]Cl=O.[Na+]</smiles> is an inorganic sodium salt in which chlorite is the counterion. It has a role as an oxidising agent. It is an inorganic sodium salt and a chlorite salt.
The molecule <smiles>CC(C1=C(C2=C(C=C(C=C2)O)OC1=O)O)/C(=C/C/C=C(\\C)/CC(=O)C=C(C)C)/C</smiles> is a hydroxycoumarin that is 4,7-dihydroxycoumarin substituted by a 1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effects on the production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a hydroxycoumarin and a ketone.
The molecule <smiles>CC(C)C(C(=O)OCC(=O)C1=CNC2=CC=CC=C21)NS(=O)(=O)C3=C(C=CC=C3Cl)Cl</smiles> is 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C=1C=2NC=C(C2C=CC1)C/C=N\O</smiles> is an indol-3-ylacetaldehyde oxime in which the oxime moiety has Z configuration. It is also related to or classified as indol-3-ylacetaldehyde oxime .
The molecule <smiles>N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O</smiles> is an  amino acid amide that is the carboxamide of L-tryptophan. It has the role of human metabolite. It is also related to or classified as amino acid amide, tryptophan derivative.
The molecule <smiles>CC(=O)N[C@@H](CCCCNP(=O)(N1CCOCC1)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N(C)C)O)O)C(=O)O</smiles> is a phosphorodiamidate ester of N,N-dimethyladenosine in which the NR2 groups on phosphorus are morpholino and N(2)-acetyl-N(5)-L-lysino. It is a phosphorodiamidate ester and a member of adenosines.
The molecule <smiles>CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)CO)O</smiles> is a member of the class of chromanols that is (+)-gamma-tocopherol bearing an additional hydroxy substituent at position 13'. It is a chromanol, a member of phenols and a primary alcohol. It derives from a gamma-tocopherol.
The molecule <smiles>CP(=O)(CC[C@@H](C(=O)[O-])[NH3+])[O-].[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of equimolar amounts of glufosinate-P and ammonia. A glutamine synthetase inhibitor, used as a herbicide to control annual weeds and grasses. It has a role as an agrochemical, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and a herbicide. It contains a glufosinate-P zwitterion(1-).
The molecule <smiles>[O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O</smiles> is dicarboxylate anion of (R)-2-benzylsuccinic acid. It is also related to or classified as 2-benzylsuccinate(2-) . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CN1C[C@H](NC(=O)CCC=CC[C@H](C1=O)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3</smiles> is LSM-36773. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O</smiles> is a methoxyisoflavone in which the methoxy group is located at position 4' together with three additional hydroxy substituents at positions 2' 5 and 7. It has a role as a plant metabolite and an apoptosis inducer. It is a methoxyisoflavone, a member of 7-hydroxyisoflavones, a member of 2'-hydroxyisoflavones and a member of 4'-methoxyisoflavones.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the dianion of CDP-abequose, arising from deprotonation of the two free diphosphate OH groups. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(CC1=CNC2=C1C=C(C=C2)OC)N</smiles> is 1-(5-methoxy-1H-indol-3-yl)-2-propanamine. Its functional parent is serotonin. It is also related to or classified as tryptamines.
The molecule <smiles>C[C@@H]([C@@H](C1=CC=CC=C1)O)NC</smiles> is a phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively. It has a role as a nasal decongestant, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a bacterial metabolite. It is a member of phenylethanolamines and a phenethylamine alkaloid. It is a conjugate base of a (-)-ephedrinium.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)COP(=O)([O-])[O-])CO)N</smiles> is an organophosphate oxoanion resulting from the removal of both of the protons from the dihydrogen phosphate group of oxetanocin A 4-(dihydrogen phosphate). It is a conjugate acid of an oxetanocin A 4-(dihydrogen phosphate).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C=C3)CCC[N+](C)(C)C.[I-].[I-]</smiles> is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a Po-Pro-1(2+).
The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is an optically active form of tyrosine having L-configuration. It has the role of micronutrient. It has the role of nutraceutical. It has the role of EC 1.3.1.43 (arogenate dehydrogenase) inhibitor. It has the role of fundamental metabolite. Its functional parent is L-tyrosinal. It is a conjugate acid of L-tyrosinate(1-). It is also related to or classified as tyrosine .  It is also related to or classified as L-alpha-amino acid . It is also related to or classified as erythrose 4-phosphate/phosphoenolpyruvate family amino acid, proteinogenic amino acid.
The molecule <smiles>C=1(C[C@@H](C(OC)=O)N)C=CC(O)=CC1</smiles> is an L-tyrosyl ester that is the methyl ester of L-tyrosine. It is also related to or classified as L-tyrosyl ester . It is also related to or classified as methyl ester .
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of (-)-epicatechin-(4alpha->8)-(-)-epicatechin. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin-(4alpha->8)-(-)-epicatechin and a gallic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O</smiles> is a nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains It has a role as a mouse metabolite. It derives from a N-acetyl-beta-neuraminic acid. It is a conjugate acid of a CMP-N-acetyl-beta-neuraminate(2-).
The molecule <smiles>CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)[NH+](C)C)O)C)O)CC)C)/C)C</smiles> is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyltylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-beta-D-mycaminosyltylactone.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C</smiles> is a tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequence. It has a role as a serine protease inhibitor, a bacterial metabolite, a cathepsin B inhibitor, a calpain inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a tripeptide and an aldehyde.
The molecule <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=CC3)=C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>C1CCCN(CC1)C(=O)OC2=C3C=CC(=CC3=NC=C2)Cl</smiles> is 1-azepanecarboxylic acid (7-chloro-4-quinolinyl) ester.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O</smiles> is 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>C[C@H](CN)OP(=O)(O)O</smiles> is a 1-aminopropan-2-yl phosphate. It is a conjugate acid of a (R)-1-ammoniopropan-2-yl phosphate(1-). It is an enantiomer of a (S)-1-aminopropan-2-yl phosphate.
The molecule <smiles>NC(CCC(O)=O)C#N</smiles> is A gamma-amino acid that is GABA in which one of the hydrogens at position 4 is replaced by a cyano group. Its functional parent is butyric acid.   It is also related to or classified as aliphatic nitrile . It is also related to or classified as monocarboxylic acid, gamma-amino acid.
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@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O[C@H]8[C@H]([C@H](O[C@H]([C@@H]8O)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and a carbohydrate acid derivative. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a conjugate acid of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-).
The molecule <smiles>C[C@H](C=O)C(=O)[O-]</smiles> is 2-methyl-3-oxopropanoate with R configuration at the chiral centre; major microspecies at pH 7.3. It is an enantiomer of a (S)-methylmalonate semialdehyde.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CC=O)O</smiles> is tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions. It is a conjugate base of a cis-3,4-didehydroadipoyl-CoA semialdehyde.
The molecule <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=C(C=CC3)CC=C(C)C)=C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 2,5-diketopiperazines .