mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)=CC/C=C(\C)/CCO</smiles> is an isogeraniol that has (E)-configuration. It has the role of plant metabolite. It is also related to or classified as isogeraniol . It is also related to or classified as monoterpenoid.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C=C(C2=O)C(=O)O</smiles> is a dioxo monocarboxylic acid that is 1,4-naphthoquinone substituted at position 2 by a carboxy group. It is a dioxo monocarboxylic acid and a member of 1,4-naphthoquinones. It derives from a 1,4-naphthoquinone. It is a conjugate acid of a 1,4-naphthoquinone-2-carboxylate.
The molecule <smiles>C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\\N)/C#N)\\C#N)/N</smiles> is an aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It is an enamine, an aryl sulfide, a substituted aniline and a dinitrile.
The molecule <smiles>CC1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N</smiles> is an imidazolium ion formed via cyclo-dimerisation of L-lysine and methylglyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>C(\CC/C=C/C\C=C\CC\C=C\CC/C=C/CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C)=C/CC</smiles> is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E,19E)-docosahexaenoyl. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O</smiles> is a nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion. It is a conjugate acid of a CDP-ribitol(2-).
The molecule <smiles>CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O</smiles> is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotricyclic compound, a triol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 18:1 in which the acyl group specified as position 1 is (11Z)-octadecenoyl. It derives from a cis-vaccenic acid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=CC=C4)COC(=O)CC(O)=O</smiles> is 5,6,7-Trihydroxyflavone 7-(6''-malonylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1(C)OC(C)(CCC1O)C=C</smiles> is A member of the class of oxanes that is oxane substituted by methyl groups at positions 2,2 and 6, by a hydroxy group at position 3 and by an ethenyl group at position 6. It has the role of pheromone. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as oxanes, olefinic compound.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH3+].[Co]</smiles> is an alkylcob(III)alamin and a member of cob(III)alamins. It has a role as a human metabolite. It is a conjugate acid of a hydroxocobalamin.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide comprised of a linear sequence of 4-O-sulfo-beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->3) and (1->4). It is also related to or classified as oligosaccharide sulfate, amino tetrasaccharide.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O)O</smiles> is a galactotriose that is D-galactpyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-D-Galp.
The molecule <smiles>O(C(CC([O-])=O)C[N+](C)(C)C)C(CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O</smiles> is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E)-docosapentaenoyl. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C)/C)/C)C</smiles> is a member of the class of tetralins obtained by formal epoxidation across the 2,3-double bond of menatetrenone. It has a role as a human metabolite and a rat metabolite. It is an epoxide, a member of tetralins, a diketone, an aromatic ketone and an olefinic compound. It derives from a menatetrenone.
The molecule <smiles>CC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)O</smiles> is a member of the class of anthraquinones that is 10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid bearing two additional hydroxy substituents at positions 4 and 5. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is a member of anthracenes, an oxo monocarboxylic acid, a polyketide, a polyphenol, an aromatic ketone and a cyclic ketone. It derives from an anthrone. It is a conjugate acid of a 12-deoxynogalonate(1-).
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCC(O)=O</smiles> is A monocarboxylic acid that is thromboxane B1 which is lacking two methylenes in the carboxyalkyl chain. It is a urinary metabolite of thromboxane B2. It has the role of rat metabolite. Its functional parent is thromboxane B1. It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as thromboxanes B . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is dianion of UDP-alpha-D-glucose arising from deprotonation of both free OH groups on the diphosphate moiety. It is a nucleotide-sugar oxoanion, a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-glucose.
The molecule <smiles>CC(C)=CCC(=C(C)CCO)[H]</smiles> is A homoallylic alcohol that is 2,6-dimethylocta-2,5-diene in which a hydrogen of the methyl group at position 8 has been replaced by a hydroxy group. It has the role of plant metabolite. It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as monoterpenoid.
The molecule <smiles>CC[N+]1=C(C=CC2=C1C=CC(=C2)N(C)C)/C=C/C=C/C3=CC=C(C=C3)N(C)C</smiles> is a cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end. It has a role as a fluorochrome. It is a tertiary amine and a quinolinium ion.
The molecule <smiles>CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CC[NH+]4CCOCC4.[Cl-]</smiles> is a hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a moricizine.
The molecule <smiles>[H][C@](O)(CO)[C@@]([H])(O)C(=O)C=O</smiles> is A 2-keto-xylose having L-threo configuration; a degradation product of L-ascorbic acid. It is also related to or classified as 2-keto-xylose.
The molecule <smiles>O=C1OC(=CC2=C1C[C@]3([C@]4([C@@H]([C@@]5([C@H](C(C(=O)CC5)(C)C)CC4)C)CC[C@@H]3O2)C)C)C</smiles> is Chevalone G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>N1(C(=C(N=C1)C#N)N)C(C=2C=CC=CC2)=O</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by benzoyl and cyano groups, respectively. It is also related to or classified as nitrile . It is also related to or classified as aminoimidazole, N-acylimidazole, primary amino compound.
The molecule <smiles>C1C(N=C(S1)C2=CC=CC=C2O)C(=O)O</smiles> is a monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position. It is a monocarboxylic acid and an imidothioate.
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of 7-methyl-GTP; major species at pH 7.3. It derives from a GTP(3-). It is a conjugate base of a 7-methyl-GTP.
The molecule <smiles>CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O</smiles> is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It derives from a mandelic acid and a 3,3,5-trimethylcyclohexanol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)CO)CO)O)O)O)O</smiles> is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an Escherichia coli metabolite.
The molecule <smiles>CC(C)=CC/C=C(/C)\CCO</smiles> is an isogeraniol that has (Z)-configuration. It has the role of pheromone. It has the role of plant metabolite. It is also related to or classified as isogeraniol . It is also related to or classified as monoterpenoid.
The molecule <smiles>OC1=CC(CC(=O)C(O)=O)=CC(O)=C1O</smiles> is 2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C(C(=O)[O-])S</smiles> is a monocarboxylic acid anion. It derives from a glycolate. It is a conjugate base of a thioglycolic acid. It is a conjugate acid of a thioglycolate(2-).
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCC/C=C\CCCCCC</smiles> is 18Z-pentacosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is N-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CSCCS1</smiles> is A  dithiane  that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms. It is also related to or classified as dithiane .
The molecule <smiles>N1(C(=C(N=C1)C#N)N)NC=2C=CC=CC2</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by anilino and cyano groups, respectively. It is also related to or classified as nitrile . It is also related to or classified as aminoimidazole, primary amino compound, secondary amino compound.
The molecule <smiles>CSCC[C@@H](C(=O)N)N</smiles> is an amino acid amide that is L-methionine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-methionine derivative.
The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O2</smiles> is a polycyclic cage that is the methyl ester derivative of platensimycin B4. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a monosaccharide derivative, a member of phenols, a benzoate ester, a polycyclic cage, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin B4.
The molecule <smiles>C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl</smiles> is a hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride(1+).
The molecule <smiles>CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> is A hydroxy-alkylglucosinolate that is 2-methylbutylglucosinolate which has been hydroxylated at the 2-position of the 2-methylbutyl chain. Its functional parent is 2-methylbutylglucosinolate. It is also related to or classified as hydroxy-alkylglucosinolate.
The molecule <smiles>O1C(CC(=CC1)C)C=C(C)C</smiles> is A member of the class of pyrans that is 3,6-dihydro-2H-pyran which is substituted at positions 2 and 4 by a 2-methylprop-1-en-1-yl group and a methyl group, respectively. It has the role of flavouring agent. It has the role of animal metabolite. It has the role of plant metabolite. Its functional parent is nerol. It is also related to or classified as monoterpenoid, pyrans, olefinic compound.
The molecule <smiles>C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)(O)O</smiles> is a ketohexose monophosphate consisting of D-psicose having a phosphate group located at the 6-position. It derives from a D-psicose. It is a conjugate acid of a D-psicose 6-phosphate(2-).
The molecule <smiles>OC(=O)C1=C(Cl)C(Cl)=CC=C1</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 3 are substituted by chloro groups. It has the role of impurity. It has the role of bacterial xenobiotic metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 2,3-dichlorobenzoate.  It is also related to or classified as dichlorobenzene . It is also related to or classified as chlorobenzoic acid.
The molecule <smiles>[C@@]12([C@@]3([C@]([C@]4([C@](CC3)(C(C(CC4)=O)(C)C)[H])C)(C[C@](C1=C)(C(=O)[C@H](C2=O)C)C)[H])C)C(=O)OC</smiles> is protoaustinoid B. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol .     It is also related to or classified as carboxylic ester . It is also related to or classified as cyclic terpene ketone, terpene lactone, organic heterotetracyclic compound, meroterpenoid.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O</smiles> is a 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.
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)/CCCCS(C)=O</smiles> is A thia-glucosinolic acid that is glucoerucin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. Its functional parent is glucoerucin. It is a conjugate acid of glucoraphanin(1-). It is also related to or classified as sulfoxide . It is also related to or classified as thia-alkylglucosinolic acid.
The molecule <smiles>N1(C(=C(N=C1)C#N)N)C(=O)N</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by aminocarbonyl and cyano groups, respectively. It is also related to or classified as nitrile . It is also related to or classified as aminoimidazole, primary amino compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O</smiles> is a cardenolide glycoside consisting of digitoxigenin having an alpha-L-rhamnosyl moiety attached at the O(3)-position. It derives from a digitoxigenin.
The molecule <smiles>CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of bromhexine and hydrogen chloride. It is used as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It contains a bromhexine(1+).
The molecule <smiles>COC1=CC2=C(C=CC=C2N3CCN(CC3)CCNC(=O)C4=CC=C(C=C4)F)C=C1.Cl</smiles> is a hydrochloride salt that is obtained by reaction of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide with one equivalent of hydrogen chloride. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as a serotonergic agonist and an anxiolytic drug. It contains a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+).
The molecule <smiles>C1=CC=C(C=C1)CC2=CN(C(=O)NC2=O)COCCO</smiles> is a pyrimidone that is uracil which is substituted by a 2-hydroxyethoxymethyl group at position 1 and a benzyl group at position 5. It is a primary alcohol, a hydroxyether and a pyrimidone. It derives from a uracil.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)OC(C)=O)C)=O)/CCC=C(C)C</smiles> is A class I yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methyl, acetoxy, and trans,trans-farnesyl groups, respectively (the R,R,R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.5 +-3.9 muM). It has the role of antifungal agent. It has the role of Aspergillus metabolite. Its functional parent is 7-deacetoxyyanuthone A. Its functional parent is (2-trans,6-trans)-farnesol.  It is also related to or classified as acetate ester . It is also related to or classified as class I yanuthone.
The molecule <smiles>N1(C(=C(N=C1)C#N)N)N</smiles> is an aminoimidazole that is 1H-imidazole which is substituted by amino groups at positions 1 and 5, and by a cyano group at position 4. It is also related to or classified as nitrile . It is also related to or classified as aminoimidazole, primary amino compound.
The molecule <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(CCCCCC(=O)O)CCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor and a human metabolite. It is a conjugate acid of a dodecanedioate(2-). It derives from a hydride of a dodecane.
The molecule <smiles>CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O</smiles> is a pyridinium ion that is the O-pyrophosphoryl derivative of pyrithiamine. It has a role as an antimicrobial agent. It derives from a pyrithiamine.
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](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine. It has the role of mouse metabolite. It is a conjugate acid of lipid II(3-). It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide.
The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid.
The molecule <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)O)CCCCN</smiles> is A dipeptide composed of L-serine and L-lysine joined by a peptide linkage. It is a constituent of bacterial cell wall peptidoglycan type A11.14 and A3alpha. It has the role of bacterial metabolite. Its functional parent is L-serine. Its functional parent is L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>CCS(=O)CCSP(=O)(OC)OC</smiles> is oxydemeton-methyl. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 2-(ethanesulfinyl)ethanol. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>C[C@H]1CCC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)OC)C(=O)O2</smiles> is a member of the class of isocoumarins that is asperentin in which the hydroxy group at position 8 has been replaced by a methoxy group. It is a fungal metabolite isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of isocoumarins, a member of phenols, an aromatic ether and a member of pyrans. It derives from an asperentin.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is acetyl. A synthetic modification of the natural ganglioside GM2.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\S([O-])(=O)=O)/CCC=CS(=O)C</smiles> is A glucosinolate resulting from the removal of the proton from the oxime hydrogen sulfate group of glucoraphenin. Its functional parent is gluconapin(1-). It is also related to or classified as glucosinolate .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as fatty acyl-CoA(4-) .