mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21</smiles> is A 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has the role of human metabolite. Its functional parent is estrone. It is also related to or classified as catechols . It is also related to or classified as 2-hydroxy steroid.
The molecule <smiles>c1ccc(cc1)C#CC#Cc1ccccc1</smiles> is 1,4-diphenylbutadiyne. It has the role of fluorochrome. It is also related to or classified as benzenes, arylacetylene.
The molecule <smiles>CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (9S,10R)-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (9S,10R)-dihydroxyoctadecanoic acid.
The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)C(F)(F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphono(difluoro)methyl group at position 1. Its functional parent is beta-D-mannosyl C32-phosphomycoketide. It is also related to or classified as mannose phosphate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O)O)O)O</smiles> is dianion of alpha,alpha-trehalose 6-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate base of an alpha,alpha-trehalose 6-phosphate.
The molecule <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-glucose monophosphate in which the phosphate group is located at position 1. It has the role of fundamental metabolite. Its functional parent is D-glucose. Its functional parent is D-glucopyranose. It is a conjugate acid of D-glucopyranose 1-phosphate(2-). It is also related to or classified as D-glucose monophosphate.
The molecule <smiles>C[C@H]1O[C@H](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 CDP-3,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as CDP-3,6-dideoxy-D-glucose(2-) .
The molecule <smiles>CC1=CC=C(C=C1)NCCCC(=O)NNC=C2C=CC=C(C2=O)CC=C</smiles> is 4-(4-methylanilino)-N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]butanehydrazide. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a wax ester obtained by the formal condensation of hexadecan-1-ol with oleic acid. It derives from an oleic acid and a hexadecan-1-ol.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O</smiles> is a prostaglandins E. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an anticoagulant and a human metabolite. It is a conjugate acid of a prostaglandin E1(1-).
The molecule <smiles>CCCCCCOc1nsnc1C1=CCCN(C)C1</smiles> is xanomeline. It has the role of serotonergic agonist. It has the role of muscarinic agonist. It is also related to or classified as tetrahydropyridine, thiadiazoles.
The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of L-alanine, L-proline and glycine joined in sequence by peptide linkages. It is a tautomer of a L-alanyl-L-prolylglycine zwitterion.
The molecule <smiles>C[C@H]1O[C@H](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 CDP-D-abequose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as CDP-abequose(2-) .
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is LSM-11949. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC=C(C=C1)C[C@@]2(O/C(=C\\C3=CC=CC=C3)/C(=O)O2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of phenguignardic acid, obtained from the derotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a phenguignardic acid.
The molecule <smiles>N[C@H](CS)C(O)=O</smiles> is an optically active form of cysteine having D-configuration. It is a conjugate acid of D-cysteinate(1-). It is also related to or classified as cysteine . It is also related to or classified as D-alpha-amino acid .
The molecule <smiles>CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)[O-])C)CCC(=O)[O-])/C(=O)C4=O)C</smiles> is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin. It is a conjugate base of an oxidized dinoflagellate luciferin.
The molecule <smiles>C[C@H]1O[C@H](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)CC1=O</smiles> is A CDP-4-dehydro-3,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as CDP-4-dehydro-3,6-dideoxy-D-glucose(2-) .
The molecule <smiles>CC(=O)OC1=CC=CC=C1C(=O)O</smiles> is a member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a platelet aggregation inhibitor, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a prostaglandin antagonist, a teratogenic agent, an anticoagulant, a plant activator, an EC 1.1.1.188 (prostaglandin-F synthase) inhibitor and a drug allergen. It is a member of benzoic acids, a member of salicylates and a member of phenyl acetates. It derives from a salicylic acid. It is a conjugate acid of an acetylsalicylate.
The molecule <smiles>C[C@H](OP([O-])([O-])=O)C([O-])=O</smiles> is A triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate groups of 2-phospho-L-lactic acid; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[N+](=O)[O-])OC(F)(F)F</smiles> is ethanone substituted at C-1 by a (2-trifluoromethoxyphenyl group and at C-2 by a nitro group. It is a C-nitro compound and an organofluorine compound.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C([O-])=O</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of 1-deoxy-11-oxopentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>CC(=CCC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)CC=C(C)C)O)CC=C(C)C)O)O)O)C</smiles> is a 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3' and prenyl groups at positions 6, 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor.
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the open-chain form of D-glucose 6-phosphate. It is a conjugate acid of aldehydo-D-glucose 6-phosphate(2-). It is also related to or classified as D-glucose 6-phosphate.
The molecule <smiles>C([C@@H](C(=O)O)N)SP(=O)(O)O</smiles> is a phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent. It is a phosphoamino acid, an organic thiophosphate and a S-substituted L-cysteine.
The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphonomethyl group at position 1. Its functional parent is beta-D-mannosyl C32-phosphomycoketide. It is also related to or classified as mannose phosphate.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 1-deoxy-11beta-hydroxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O</smiles> is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 3-carboxy-3-hydroxypentanedioate and a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate.
The molecule <smiles>CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an isovaleric acid.
The molecule <smiles>OCCS(O)(=O)=O</smiles> is an alkanesulfonic acid in which the sulfo group is directly linked to a  2-hydroxyethyl group. It has the role of human metabolite. It is a conjugate acid of isethionate. It is also related to or classified as alkanesulfonic acid.
The molecule <smiles>CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O</smiles> is A monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group. It has the role of PPARalpha agonist. It is also related to or classified as monocarboxylic acid, aryl sulfide, ureas.
The molecule <smiles>CCCCCCCCC=C</smiles> is an alkene that is octadecane containing one double bond at position 1. It has a role as a metabolite.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O</smiles> is A monosaccharide sulfate consisting of D-glucose having the sulfate group at the 6-position. Its functional parent is D-glucose. It is a conjugate acid of D-glucose 6-sulfate(1-). It is also related to or classified as monosaccharide sulfate.
The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3</smiles> is a member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide. It has a role as an antinematodal drug. It is a sulfoxide, a member of benzimidazoles and a carbamate ester. It derives from a fenbendazole.
The molecule <smiles>[H]C(C([H])=C([H])c1ccccc1)=C([H])c1ccccc1</smiles> is 1,4-diphenylbutadiene. It has the role of fluorochrome. It is also related to or classified as alkadiene .
The molecule <smiles>CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)Cl)CC3=CC4=C(C=C3)OCO4</smiles> is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-thiazolyl]-4-chlorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC1=CC(=C(C(=C1)C)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C4=CC=CC=C4N=N3)C</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 11-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from an 11-cis-retinol.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O</smiles> is a hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a hexahydroxyflavone. It is a conjugate acid of a gossypetin-3-olate and a gossypetin(1-).
The molecule <smiles>Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc1ccc(Cl)cc1</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-1H-2-benzazepine which is substituted by hydroxy groups at positions 7 and 8 and on the nitrogen atom by a 2-(p-chlorophenyl)ethylaminothiocarbonyl group. A synthetic analogue of capsaicin, it was the first reported capsaicin receptor antagonist. It has the role of capsaicin receptor antagonist. It is also related to or classified as catechols . It is also related to or classified as benzazepine . It is also related to or classified as thioureas, monochlorobenzenes.
The molecule <smiles>O=C/1N2[C@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@H](O)CC2</smiles> is (-)-brevianamide X. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CC(=C(C=C1)C)N2C=NC3=C2C=CC(=C3)C(=O)NCC4=CC=CC=C4Cl</smiles> is an aromatic amide obtained by the formal condensation of the carboxy group of 1-(2,5-dimethylphenyl)benzimidazole-5-carboxylic acid with the amino group of 2-chlorobenzylamine. It is a member of benzimidazoles, an aromatic amide, a monocarboxylic acid amide and a member of monochlorobenzenes.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN</smiles> is a member of maleimides and a member of indoles. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It derives from a maleimide.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is the 3-beta-D-glucuronide of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an estrone. It is a conjugate acid of an estrone 3-O-(beta-D-glucuronide)(1-).
The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 15-methylhexadecasphing-4-enine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 15-methylhexadecasphing-4-enine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C</smiles> is a member of chromanes and a thiazolidinone. It has a role as a hypoglycemic agent, an antioxidant, a vasodilator agent, an anticonvulsant, an anticoagulant, a platelet aggregation inhibitor and an antineoplastic agent.
The molecule <smiles>CC(=O)C[C@H]1CCCN1C</smiles> is a 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca. It has a role as a plant metabolite. It is a 1-(1-methylpyrrolidin-2-yl)acetone and a pyrrolidine alkaloid. It is an enantiomer of a (-)-hygrine.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=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 36:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and an arachidonic acid.
The molecule <smiles>NC(Cc1c(O)[nH]c2ccccc12)C(O)=O</smiles> is A hydroxytryptophan that is tryptophan substituted by a hydroxy group at position 2 on the indole ring. It has the role of human urinary metabolite. It is also related to or classified as hydroxytryptophan.
The molecule <smiles>CCCCC(N)=O</smiles> is A monocarboxylic acid amide obtained by the formal condensation of valeric acid with ammonia. Its functional parent is valeric acid. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O</smiles> is a C19-gibberellin initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the absence of the OH at C-2 and the presence of a double bond between C-3 and C-3 (gibbane numbering). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid.
The molecule <smiles>CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O</smiles> is a monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. It is a prodrug for the corresponding sulfide, a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antineoplastic agent, a non-narcotic analgesic, an antipyretic, an analgesic, a prodrug, a tocolytic agent and an apoptosis inducer. It is a sulfoxide, a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid.
The molecule <smiles>OC[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is A tetritol phosphate consisting of D-erythritol having the phosphate at the 4-position. Its functional parent is erythritol. It is a conjugate acid of D-erythritol 4-phosphate(2-). It is also related to or classified as alditol 4-phosphate, tetritol phosphate.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NC(=S)NNC(=O)C2=CC=CC=C2Cl)[N+](=O)[O-]</smiles> is N-[[[(2-chlorophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-nitrobenzamide. 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](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-). It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine .
The molecule <smiles>[C@H]1([C@H](OC(OCC(CO)O)[C@@H]([C@H]1O)O)CO)O</smiles> is A glucosylglycerol consisting of a D-glucosyl residue attached at position 1 of glycerol via a glycosidic bond.  It is also related to or classified as D-glucoside . It is also related to or classified as glucosylglycerol.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule <smiles>CCCCCCCCC(O)CCCC</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 5.  It is also related to or classified as secondary alcohol . It is also related to or classified as tridecanol.
The molecule <smiles>CCC1C=[N+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC</smiles> is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, an acetate ester and an organic cation.
The molecule <smiles>Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4ccccc34)c2cc1Cl</smiles> is 2',7'-dichlorofluorescein. It has the role of fluorochrome. Its functional parent is fluorescin. It is also related to or classified as 2-benzofurans.
The molecule <smiles>[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> is the sodium salt of diclofenac. It is also related to or classified as organic sodium salt.
The molecule <smiles>OC(CCCCCC(O)=O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is the 2-hydroxy derivative of suberic acid. It has the role of metabolite. Its functional parent is suberic acid. It is also related to or classified as 2-hydroxydicarboxylic acid.
The molecule <smiles>C1CC(N(C1=O)CCOC(=O)C[C@](CC(=O)NCCC(C(=O)O)N2C(=O)CCC2(C(=O)O)O)(C(=O)O)O)(C(=O)O)O</smiles> is a tetracarboxylic acid obtained by protonation of the four carboxylate groups of achromobactin. A siderophore biosynthesized by prokaryotes. It has a role as a siderophore. It is a tetracarboxylic acid and a N-acyl hemiaminal. It is a conjugate acid of an achromobactin.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-leucine. It derives from a L-asparagine and a L-leucine.
The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is an erythrose phosphate that is D-erythrose carrying a phosphate group at position 4. It is an intermediate in the pentose phosphate pathway and Calvin cycle. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is D-erythrose. It is a conjugate acid of D-erythrose 4-phosphate(2-). It is also related to or classified as erythrose phosphate.
The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)C</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>OC(CCCCC(O)=O)CC(O)=O</smiles> is A dicarboxylic acid that is suberic acid substituted at position 3 by a hydroxy group. It has the role of metabolite. Its functional parent is suberic acid. It is also related to or classified as dicarboxylic acid, 3-hydroxy carboxylic acid.