mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)O)CC(=O)O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid substituted at positions 5 and 20 by hydroxy groups. It is an icosanoid, an omega-hydroxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid, a homoallylic alcohol and a secondary allylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 5,20-diHEPE(1-).
The molecule <smiles>[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> is the anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has the role of bronchodilator agent. It has the role of muscarinic antagonist. It has the role of antispasmodic drug. It is also related to or classified as organic bromide salt.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monosaccharide derivative that is salicylic acid in which the phenolic hydrogen is replaced by a D-glucosyl residue. It is a D-glucoside, a monosaccharide derivative and a member of benzoic acids. It derives from a salicylic acid.
The molecule <smiles>OC(=O)c1ccccn1</smiles> is A pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. It has the role of MALDI matrix material. It has the role of human metabolite. It is a conjugate acid of picolinate. It is also related to or classified as pyridinemonocarboxylic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of oscr#34, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#34.
The molecule <smiles>CCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dipeptide consisting of L-norvaline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
The molecule <smiles>O=C(O)C1=C(O)C=C(C[C@H](O)CCCCC)C=C1O</smiles> is 2,6-dihydroxy-4-[(2R)-2-hydroxyheptyl]benzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CN1CCCc2ccccc12</smiles> is A tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent.  It is also related to or classified as tertiary amine . It is also related to or classified as quinolines.
The molecule <smiles>C([C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O)O</smiles> is a carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups. It has a role as an Escherichia coli metabolite. It is a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid, an alpha-diketone and a carbohydrate acid. It is a conjugate acid of a 2,3-diketogulonate.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@H](C)CCC(O)=O)[H])[H])C)[H])C</smiles> is A steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. Its functional parent is lithocholic acid. It is a conjugate acid of lithocholate sulfate(2-). It is also related to or classified as steroid sulfate.
The molecule <smiles>CC(C)N(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC</smiles> is N-[[(2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2O</smiles> is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite.
The molecule <smiles>C1OOc2ccccc12</smiles> is 3H-1,2-benzodioxole.  It is also related to or classified as benzodioxole . It is also related to or classified as organic peroxide.
The molecule <smiles>C1=CC(=C(C=C1NC(=O)NC2=C(C=CC(=C2)Cl)OC3=C(C=C(C=C3)Cl)S(=O)(=O)O)Cl)Cl</smiles> is an organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position. It has a role as an epitope and an insecticide. It is an organochlorine pesticide, an arenesulfonic acid, a dichlorobenzene and a member of phenylureas. It derives from a 1,3-diphenylurea. It is a conjugate acid of a sulcofuronate.
The molecule <smiles>NC(=O)c1ccccc1C(N)=O</smiles> is phthalamide. Its functional parent is phthalic acid. It is also related to or classified as benzenedicarboxamide .
The molecule <smiles>CC(O)c1ccccc1</smiles> is an aromatic alcohol that is ethanol substituted by a phenyl group at position 1. It has the role of mouse metabolite. It is also related to or classified as aromatic alcohol .
The molecule <smiles>C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O</smiles> is a cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.
The molecule <smiles>C1CCCNCCC1</smiles> is azocane. It is also related to or classified as saturated organic heteromonocyclic parent, azacycloalkane, azocanes.
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)CO)O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3O)O)O)CO)NC(=O)C)CO)O)O</smiles> is a linear amino trisaccharide consisting of a chain of N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine and alpha-D-mannose residues linked sequentially (1->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O</smiles> is A mixture of valproic acid and its sodium salt in a 1:1 molar ratio. It is used for the management and treatment of seizure disorders, mania, and prophylactic treatment of migraine headache. It has the role of antimanic drug. It has the role of anticonvulsant. It has the role of GABA agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is a monocarboxylic acid amide, an organofluorine compound, an aminopyridine, a member of toluenes, a N-alkylpiperazine and a N-arylpiperazine.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@H](O)CCC(=C)[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> is A sesquiterpene lactone of the eudesmanolide group, found particularly in Magnolia grandiflora and Laurus nobilis. It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is the oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD(+) is involved in redox reactions, carrying electrons from one reaction to another. It has the role of cofactor. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is deamido-NAD(+). It is a conjugate acid of NAD zwitterion. It is a conjugate acid of NAD(1-). It is also related to or classified as NAD, NAD(P)(+).
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](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O)O</smiles> is a glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranose residue joined in sequence by (1->2) and (1->4) glycosidic bonds.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is d-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide. It has a role as a photosensitizing agent, a metabolite, a B vitamin, a food colouring, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a riboflavin(1-).
The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC1=C2C(=CC(=C1Cl)OC)OC(=O)C3=C2C=C(C=C3O)O</smiles> is an organic heterotricyclic compound that is 6H-benzo[c]chromen-6-one substituted by a methyl group at position 1, chloro group at position 2, methoxy group at position 3, and by hydroxy groups at positions 7 and 9. It is a metabolite isolated from Hyalodendriella species. It has a role as a fungal metabolite. It is a benzochromenone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound and an organochlorine compound. It derives from a 6H-dibenzo[b,d]pyran-6-one.
The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide derivative beta-D-glucopyranuronic acid. It is a beta-D-glucoside and a monosaccharide derivative.
The molecule <smiles>CCC[C@H]([C@H](CN1C(=CN=C2C1=NC(=O)NC2=O)C)O)O</smiles> is a pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
The molecule <smiles>CC1=NC(=CC=C1)C1=NNC=C1C1=NC2=C(C=C1)N=CC=C2</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by 6-methylpyridin-2-yl and 1,5-naphthyridin-2-yl groups at positions 3 and 4, respectively. It is a potent and selective inhibitor of TGF-beta R1 kinase (IC50 = 4 nM) and ALK5 autophosphorylation and binding (IC50 = 23 nM). It has the role of antineoplastic agent. It has the role of bone density conservation agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of TGFbeta receptor antagonist. It is also related to or classified as pyrazoles, pyridines, 1,5-naphthyridine derivative.
The molecule <smiles>CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> is glucoiberin. Its functional parent is propylglucosinolate. It is also related to or classified as sulfoxide .
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCSC</smiles> is an thia-alkylglucosinolic acid that is propylglucosinolic acid in which a hydrogen attached to the terminal carbon of the propyl group has been replaced by a methylsulfanediyl group. Its functional parent is propylglucosinolic acid. It is a conjugate acid of glucoiberverin(1-).  It is also related to or classified as organic sulfide . It is also related to or classified as thia-alkylglucosinolic acid.
The molecule <smiles>CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phospho and sulfo groups of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid. It is an organophosphate oxoanion and an organosulfonate oxoanion. It is a conjugate base of a 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is A heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 4 and 5, and S-configuration at position 6. It is also related to or classified as heptitol .
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)O</smiles> is A hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid in which the hydroxy group is located at position 20. It has the role of human xenobiotic metabolite. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoate. It is also related to or classified as hydroxydocosapentaenoic acid.
The molecule <smiles>C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C</smiles> is a cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer). It has a role as a phytoalexin and a plant metabolite. It is a spiro compound, a sesquiterpenoid and a cyclic ketone.
The molecule <smiles>[H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O</smiles> is dicarboxylate anion of  5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
The molecule <smiles>CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)C</smiles> is a sesquiterpenoid that is 2-methylhept-2-en-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a sesquiterpenoid and an enone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is a member of the class of lipid As that is lipid A in which the free OH group on the N-hydroxytetradecanoyl group is carrying a palimitoyl group. It has a role as a bacterial metabolite. It is a member of lipid As, a dodecanoate ester, a tetradecanoate ester and a hexadecanoate ester. It is a conjugate acid of a palmitoyllipid A(4-).
The molecule <smiles>C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(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)NC(=O)C)NC(=O)C)O</smiles> is a CMP-sugar having N,N-diacetyllegionaminic acid as the sugar component. It derives from a legionaminic acid. It is a conjugate acid of a CMP-N,N-diacetyllegionaminate(2-).
The molecule <smiles>O=C(NC(CC(C)C)C=1C(NCCCCC(O)=O)=CC=CC1)CC2=CC(OCC)=C(C=C2)C(O)=O</smiles> is 2-despiperidyl-2-(5-carboxypentylamine)repaglinide. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=C(C=C1N)[O-])C(=O)O</smiles> is an aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a 4-aminosalicylic acid.
The molecule <smiles>C(C(O)=O)CCCC/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 10,11-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate. It is also related to or classified as epoxydocosatetraenoic acid.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (6S,7S,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a beta-D-glucoside and a diester.
The molecule <smiles>O[C@@H]1C/C(=C\C=C\2/[C@]3([C@@]([C@](CC3)([C@H](C)C=C[C@@H](C(C)C)C)[H])(CCC2)C)[H])/C([C@@H](O)C1)=C</smiles> is 1-octadecyl lysophosphatidic acid. It is also related to or classified as glycerophospholipid, ether lipid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC</smiles> is a dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl and the glycerol core has sn stereochemistry with the phosphoethanolamine unit at position 3. It has a role as a microarray analysis reagent.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)O</smiles> is a linear amino trisaccharide comprising an N-glycoloyl-beta-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino trisaccharide.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is a cinnamate ester obtained by the formal condensation of the hydroxy of coniferol with the carboxy group of trans-4-coumaric acid. It is a cinnamate ester and a member of guaiacols. It derives from a trans-4-coumaric acid and a coniferol.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCSC</smiles> is A thia-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin. Its functional parent is propylglucosinolate. It is also related to or classified as omega-[(methylsulfanyl)alkyl]glucosinolate.
The molecule <smiles>[H]C(=O)C(=O)CO</smiles> is hydroxypyruvaldehyde. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as 2-oxo aldehyde . It is also related to or classified as ketoaldotriose .
The molecule <smiles>C1CC(NC1=O)(C(=O)[O-])O</smiles> is an oxoproline derivative having an hydroxy group placed at the 2-position and the oxo group placed at the 5-position; major microspecies at pH 7.3. It derives from a 5-oxoprolinate.
The molecule <smiles>C(C(O)=O)CCCC/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 13,14-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate. It is also related to or classified as epoxydocosatetraenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is the C20 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a C20 sphingosine(1+).
The molecule <smiles>O=C(N)C(C1NCCCC1)C2=CC=CC=C2</smiles> is 2-phenylpiperidine-2-acetamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CC[N+]4([C@@H]3C(=CC4)COC(=O)[C@]1(C)O)[O-]</smiles> is a pyrrolizine alkaloid that is jacobine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol and a spiro-epoxide. It derives from a jacobine.
The molecule <smiles>Cc1ncc(C=O)c(CO)c1O</smiles> is A pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively. It has the role of metabolite. It is also related to or classified as methylpyridines, monohydroxypyridine, pyridinecarbaldehyde, hydroxymethylpyridine.
The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O</smiles> is a dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration). It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a dicarboxylic acid monoester and a dipeptide. It derives from an enalaprilat (anhydrous).
The molecule <smiles>C(=O)(NC=1N(N=C(C1)C(C)(C)C)C=2C=CC(=CC2)C)NC=3C4=C(C=CC=C4)C(=CC3)OCCN5CCOCC5</smiles> is A member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has the role of immunomodulator. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as naphthalenes, pyrazoles, aromatic ether, morpholines, ureas.
The molecule <smiles>O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C[C@](O)(CCCCCCC)OC3)C2O</smiles> is Delitzchianone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)NCC(=O)[O-]</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Gly, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>O=C1OCC=2C1=C(O)C(=C(OC)C2C)CC=C(CCC(=O)NCCCC(=O)O)C</smiles> is 6-[5-(1-carboxy-4-N-carboxylate)-3-methylpent-2-enyl]-7-hydroxy-5-methoxy-4-methylphthalan-1-one. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 16,17-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate. It is also related to or classified as epoxydocosatetraenoic acid.
The molecule <smiles>COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC</smiles> is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'. It has a role as an antineoplastic agent and a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.