The molecule <smiles>C1=CC=CC=2C(=CNC12)C/C=N/O</smiles> <smiles>C1=CC=CC=2C(=CNC12)C/C=N/O</smiles> is an indol-3-ylacetaldehyde oxime in which the oxime moiety has E configuration. It is also related to or classified as indol-3-ylacetaldehyde oxime  .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=O)[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1NC</smiles> <smiles>[H]C(=O)[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1NC</smiles> is A streptomycin phosphate having the phosphate group placed at the 3''-position. It is also related to or classified as streptomycin phosphate .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It derives from a trinexapac.


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(C)C)/C)/C</smiles> is a carotene that is beta,psi-carotene which has been been dehydrogenated to introduce an (E)-double bond at the 3'-4' position. It is a carotene and a polyene.


The molecule <smiles>C(CCCCCC(=O)O)CCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is undecane substituted by carboxylic acid groups at positions C-1 and C-11. It has a role as a metabolite.


The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is A amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class. It has the role of antimicrobial agent . It has the role of antimicrobial drug . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It has the role of bacterial metabolite . It has the role of antifungal agrochemical . Its functional parent is streptidine . It is also related to or classified as streptomycins , antibiotic antifungal drug , antibiotic fungicide .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC/C=C/CCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)O)O</smiles> is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a undec-7-en-1-yl group at position 6. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.


The molecule <smiles>CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monounsaturated fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a trans-tetradec-2-enoyl-CoA.


The molecule <smiles>CNC1=CC2=NC3=C(OC2=CC1=O)C=CC(=C3)C(O)=O</smiles> <smiles>CNC1=CC2=NC3=C(OC2=CC1=O)C=CC(=C3)C(O)=O</smiles> is A member of the class phenoxazines that is 3H-phenoxazine substituted by methylamino, oxo and carboxy groups at positions 2, 3, and 8, respectively. It is a natural product produced by the soil bacterium Saccharopolyspora taberi. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid , phenoxazine , cyclic ketone , secondary amino compound .


The molecule <smiles>C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]</smiles> is a N-arylpiperazine, a quaternary ammonium salt, a piperazinium salt and an organic iodide salt. It has a role as a nicotinic acetylcholine receptor agonist.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NC(=O)C)O[C@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)NC(=O)C)OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)CO)CO)CO)CO)CO)O)O</smiles> is a pentasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a pentasaccharide derivative.


The molecule <smiles>N[C@@H](C(O)=O)c1ccc(O)cc1</smiles> <smiles>N[C@@H](C(O)=O)c1ccc(O)cc1</smiles> is the D-enantiomer of 4-hydroxyphenylglycine. A non-proteinogenic amino acid found in Herpetosiphon aurantiacus. It is also related to or classified as 4-hydroxyphenylglycine  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) where the acyl groups at positions 1 and 2 are stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>CCCCCCCCC/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z)-hexadecenoyl-CoA. It is a conjugate base of a (6Z)-hexadecenoyl-CoA.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NC(=O)[C@H](CC(=O)O)N)OCCCN)O)O)N</smiles> is an organic phosphoramidate that is 5'-O-[amino(3-aminopropoxy)phosphoryl]adenosine in which the nitrogen of the phosphoramidite is acylated by a (2S)-2-amino-3-carboxypropanoyl group. It is an organic phosphoramidate and a nucleotide-amino acid. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C1CN2CCCc3c2c(C1)cc1cc2cc4CCCN5CCCc(c45)c2[o+]c31</smiles> <smiles>C1CN2CCCc3c2c(C1)cc1cc2cc4CCCN5CCCc(c45)c2[o+]c31</smiles> is an organic heteroheptacyclic compound consisting of a xanthene ring system fused with two octahydro-2H-quinolizine units. It is also related to or classified as organic heteroheptacyclic compound .


The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-fluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.O.O.O</smiles> is a hydrate obtained by combining four molecules of perampanel with three molecules of water. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It contains a perampanel.


The molecule <smiles>O1[C@@]23O[C@](C[C@@]1(CC2)CO)([C@]4(O[C@](CC4=O)([C@@H](O)[C@]5(O[C@@]6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])C)[H])[H]</smiles> <smiles>O1[C@@]23O[C@](C[C@@]1(CC2)CO)([C@]4(O[C@](CC4=O)([C@@H](O)[C@]5(O[C@@]6(O[C@@](CCC6)([C@H](C(O[C@@]7(C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])[H])=O)C)[H])CC5)[H])C)[H])[H]</smiles> is Pectenotoxin 1. It has the role of marine metabolite . It is also related to or classified as polycyclic ether , spiroketal .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as oleoyl. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol.


The molecule <smiles>COC1=CC(=C(C=C1)O)C(=O)O</smiles> is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.


The molecule <smiles>COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC</smiles> <smiles>COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC</smiles> is A member of the class of  benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2. It has the role of xenobiotic . It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of anti-ulcer drug . It has the role of environmental contaminant . It is a conjugate acid of pantoprazole(1-) . It is also related to or classified as sulfoxide  .    It is also related to or classified as organofluorine compound  . It is also related to or classified as benzimidazoles , pyridines , aromatic ether .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> is 1-[(4S,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O</smiles> is the conjugate base of dermatan sulfate, obtained by deprotonation of carboxy and sulfate groups. It is a monocarboxylic acid anion, an organosulfate oxoanion and a polyanionic polymer. It is a conjugate base of a dermatan sulfate.


The molecule <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O</smiles> is an amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . Its functional parent is (R)-pantothenic acid . It is a conjugate acid of (R)-4'-phosphopantothenate(1-) . It is also related to or classified as amidoalkyl phosphate .


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]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)N)O)O)[C@@H](CO)O)O)O)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 15 lipopolysaccharide (LPS) core region.


The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2C=O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, an alpha,beta-unsaturated monocarboxylic acid, a lignan, an aldehyde and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (-)-DCA-CL(1-). It is an enantiomer of a (+)-DCA-CL.


The molecule <smiles>C1=2C(=CNC1=CC=CC2)CC#N</smiles> <smiles>C1=2C(=CNC1=CC=CC2)CC#N</smiles> is A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has the role of auxin . It has the role of plant hormone . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . Its functional parent is acetonitrile . It is also related to or classified as nitrile  . It is also related to or classified as indoles .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4R,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C[C@H](N=C1)C(=O)[O-]</smiles> is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (S)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (R)-1-pyrroline-5-carboxylate.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of a beta-D-Glc-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a glycosyl alditol derivative consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-galactosaminitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>CC(C)N(C(C)C)P(OCCO)OCCCCCCNC(=O)CCc1cc2c(Oc3c(C)c(OC(=O)C(C)(C)C)c(Cl)cc3C22OC(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1OC(=O)C(C)(C)C</smiles> <smiles>CC(C)N(C(C)C)P(OCCO)OCCCCCCNC(=O)CCc1cc2c(Oc3c(C)c(OC(=O)C(C)(C)C)c(Cl)cc3C22OC(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1OC(=O)C(C)(C)C</smiles> is A fluorescent dye having an absorption wavelength of 530 nm and an emission wavelength of 550 nm, derived from fluorescein. It has the role of fluorochrome . Its functional parent is fluorescein (lactone form) .  It is also related to or classified as pivalate ester  . It is also related to or classified as xanthene dye , phosphoramidite .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-(heptosyl)2-(KDO)2-lipid A(6-).


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)O)N(C)C)O</smiles> is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also exhibits antineoplastic activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an aminoglycoside, an anthracycline, a member of phenols, a polyketide, a disaccharide derivative, a member of tetracenequinones and a methyl ester. It derives from an aklavinone. It is a tautomer of an aclacinomycin S zwitterion.


The molecule <smiles>CC1(C2CCC1(OC(=O)C2)C)C</smiles> is a delta-lactone that is 2-oxabicyclo[3.2.1]octan-3-one substituted by methyl groups at positions 1, 8 and 8 respectively. It has a role as a plant metabolite.


The molecule <smiles>C1[C@H](NCC1O)C(=O)[O-]</smiles> is the L-alpha-amino acid anion that is the conjugate base of 4-hydroxy-L-proline, formed by proton loss from the carboxy group. It is the major microspecies present at pH > 10.6. It has a role as a human metabolite. It is a L-alpha-amino acid anion and a 4-hydroxyprolinate. It is a conjugate base of a 4-hydroxy-L-proline.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. It derives from an oleic acid and a petroselinic acid. It is a conjugate acid of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](NC(=O)C)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H](NC(=O)C)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-Acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O</smiles> is a flavone C-glycoside that is apigenin attached to a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residues at positions 6 and 8 respectively via C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside and a dihydroxyflavone. It derives from an apigenin.


The molecule <smiles>COC1=CC(=CC(=C1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O</smiles> is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric substituent and 4-hydroxy-3-methoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a dimethoxybenzene, a monosaccharide derivative and a member of phenols.


The molecule <smiles>CC(O)C(C)=O</smiles> <smiles>CC(O)C(C)=O</smiles> is A methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has the role of metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as methyl ketone .


The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-11995. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Sirius red F3B (acid form) with six equivalents of sodium hydroxide. A polyazo dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It contains a Sirius red F3B(6-).


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1</smiles> is D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate. It has the role of Escherichia coli metabolite . Its functional parent is glycerol . It is a conjugate acid of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-) . It is also related to or classified as imidazoles , sn-glycerol 3-phosphates .


The molecule <smiles>C1=CC=C(C(=C1)[N+]#N)[As](=O)(O)[O-]</smiles> is the aromatic diazonium ion that is diazotised 2-aminophenylarsonic acid. It has a role as a hapten. It derives from a phenylarsonate(1-).


The molecule <smiles>C(/C(=C\\C(=O)O)/C=C/C(=O)O)C(=O)O</smiles> is muconic acid (stereochemistry of C=C bonds unspecified) substituted at the 3-position by a carboxymethyl group. It derives from a muconic acid.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the (S)-stereoisomer of rosmarinic acid. It is also related to or classified as rosmarinic acid  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5</smiles> is N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC(C(=O)O)O</smiles> is a monohydroxy fatty acid that is heptanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It derives from a heptanoic acid.


The molecule <smiles>O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)([C@@]6(OC([C@@]7([C@]8(O)[C@](C7)(C(CC9=C8C=%10C6=C5NC%10C=C9)=C)[H])[H])(C)C)[H])[H])C)(CC[C@@]3(O[C@@H]([C@H](O)[C@@]12[H])C(C)=C)[H])C</smiles> <smiles>O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)([C@@]6(OC([C@@]7([C@]8(O)[C@](C7)(C(CC9=C8C=%10C6=C5NC%10C=C9)=C)[H])[H])(C)C)[H])[H])C)(CC[C@@]3(O[C@@H]([C@H](O)[C@@]12[H])C(C)=C)[H])C</smiles> is Penitrem E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NC1=C(NC(=O)C2=CC=C(CNC3=NC=CC(=N3)C3=CN=CC=C3)C=C2)C=CC=C1</smiles> <smiles>NC1=C(NC(=O)C2=CC=C(CNC3=NC=CC(=N3)C3=CN=CC=C3)C=C2)C=CC=C1</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 muM for HDAC1, HDAC2, HDAC3 and HDAC11). It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of hepatotoxic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of apoptosis inducer . It has the role of cardioprotective agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , pyridines , aminopyrimidine , substituted aniline , secondary amino compound .


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@H](C3=CC=C(C=C3)O)O</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (S)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a gamma-lactone, an isobenzofuranone, a member of phenols and a secondary alcohol.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA. It is a conjugate base of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA.


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O</smiles> is myo-inositol 1,3-bisphosphate. It has the role of human metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 1,3-biphosphate(4-) . It is also related to or classified as myo-inositol bisphosphate .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>OC(=O)C(CS)CS</smiles> <smiles>OC(=O)C(CS)CS</smiles> is A sulfur-containing carboxylic acid consisting of isobutyric acid having mercapto substituents on both beta-carbons. Its functional parent is propionic acid . It is a conjugate acid of 3-mercapto-2-mercaptomethylpropanoate(1-) . It is also related to or classified as dithiol , sulfur-containing carboxylic acid .


The molecule <smiles>C1=C(C(=O)NC(=O)N1)I</smiles> is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has a role as an antimetabolite. It derives from a uracil.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O</smiles> is a 6-oxo steroid that is 5beta-cholest-7-en-6-one substituted by hydroxy groups at positions 2, 3, 14, 22 and 25 respectively (the 2beta, 3beta, 22R stereoisomer). It is a steroid prohormone of the major insect moulting hormone 20-hydroxyecdysone. It has a role as a prohormone. It is a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid, a 6-oxo steroid, a 3beta-sterol and an ecdysteroid. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC)O</smiles> is an Aspidosperma alkaloid with formula C21H24N2O4 found in Catharantheus lanceus. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heterohexacyclic compound, a tertiary amino compound, an epoxide, a methyl ester, a secondary amino compound and a secondary alcohol. It is a conjugate base of a hoerhammericine(1+).


The molecule <smiles>OC(=O)C1(CCCCC1)C1CCCCC1</smiles> <smiles>OC(=O)C1(CCCCC1)C1CCCCC1</smiles> is cyclohexanecarboxylic acid in which the hydrogen attached to the alpha-carbon is substituted by a cyclohexyl group. It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O)[C@]2([H])C=C)C(=O)OC)NCCC2=C1NC1=C2C=CC=C1</smiles> <smiles>[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O)[C@]2([H])C=C)C(=O)OC)NCCC2=C1NC1=C2C=CC=C1</smiles> is strictosidine aglycone. It is also related to or classified as methyl ester  . It is also related to or classified as alkaloid ester , indole alkaloid .


The molecule <smiles>CN(C)C(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> <smiles>CN(C)C(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> is N-[(2S,3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine that has octanoyl as the acyl group. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from an octanoic acid and a glycine. It is a conjugate acid of a N-octanoylglycinate.


The molecule <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(O)=O</smiles> <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(O)=O</smiles> is A member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is leukotriene B4 . It is a conjugate acid of 20-hydroxy-20-oxoleukotriene B4(2-) .  It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy carboxylic acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>CCNC(=O)NC(=O)/C(=N/OC)/C#N</smiles> is a member of the class of ureas that is urea in which the two nitrogen atoms are substituted by an ethyl group and a 2-cyano-2-(methoxyimino)acetyl group respectively. A fungicide used to control Peronosporales on a range of crops including vines, hops and potatoes. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a member of ureas, a nitrile, an oxime O-ether and an aliphatic nitrogen antifungal agent.


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C</smiles> is a glycopeptide that is N-propionyl-L-alanyl-D-alpha-glutamine in which the pro-R hydrogen of the propionyl group has been replaced by the oxygen at position 3 of 2-acetamido-2-deoxy-beta-D-glucopyranose. A peptidoglycan constituent of both Gram-positive and Gram-negative bacteria. It has a role as an immunological adjuvant.


The molecule <smiles>OC(=O)C(=O)CS</smiles> <smiles>OC(=O)C(=O)CS</smiles> is A 2-oxo monocarboxylic acid that is  pyruvic acid substituted by a sulfanyl group at position 3. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of antidote to cyanide poisoning . Its functional parent is pyruvic acid . It is a conjugate acid of 3-mercaptopyruvate . It is also related to or classified as thiol  . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>O(C=1C=C(CCC(=O)C)C(O)=CC1O)C</smiles> <smiles>O(C=1C=C(CCC(=O)C)C(O)=CC1O)C</smiles> is 4-(2,4-dihydroxy-5-methoxyphenyl)butan-2-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC[C@@H](C(=O)O)N)N=C(N)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at position 5. It derives from a L-arginine.


The molecule <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)C=CC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)C=CC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> is Amphiepicoccin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>ClC1=C2C=3C4C(C(OC5C6C(C7(C(O)(CC6)C=8C(OC(C(O)C8)C(C)=C)CC7)C)(C=9NC(C3C59)=C1)C)(C)C)CC4C(C2)=C</smiles> <smiles>ClC1=C2C=3C4C(C(OC5C6C(C7(C(O)(CC6)C=8C(OC(C(O)C8)C(C)=C)CC7)C)(C=9NC(C3C59)=C1)C)(C)C)CC4C(C2)=C</smiles> is Penitrem C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is dianion of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate.


The molecule <smiles>C[C@@H](C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl</smiles> is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P. It is an enantiomer of a quizalofop-P.


The molecule <smiles>[H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])[C@H](O)[C@H](O)CO2)C(O)=O</smiles> <smiles>[H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])[C@H](O)[C@H](O)CO2)C(O)=O</smiles> is A furopyran that is (3aR,7aR)-hexahydro-2H-furo[3,2-b]pyran substituted by carboxy, (2S)-2-amino-2-carboxyethyl, hydroxy and hydroxy groups at positions 2, 2, 6, and 7, respectively (the 2R,3aR,6R,7R,7aR-stereoisomer). A convulsant isolated from the marine sponge Dysidea herbacea. It has the role of excitatory amino acid agonist . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as diol  . It is also related to or classified as hydroxy carboxylic acid , amino dicarboxylic acid , furopyran .


The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCCC</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 hexadecyl and (9Z)-nonadec-9-enoyl respectively.


The molecule <smiles>OC[C@H]1OC(=O)C(O)=C1O</smiles> <smiles>OC[C@H]1OC(=O)C(O)=C1O</smiles> is A gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5R-stereoisomer). It has the role of antioxidant . It has the role of cofactor . It has the role of fungal metabolite . It is a conjugate acid of dehydro-D-arabinono-1,4-lactone(1-) . It is also related to or classified as gamma-lactone  .


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)O)O)O)C</smiles> is a hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It derives from a trans-caffeic acid.


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@@H](C1=CC=C(C=C1)O)N</smiles> is a dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-cysteine derivative.


The molecule <smiles>[O-]C(=O)CCC([O-])=O</smiles> <smiles>[O-]C(=O)CCC([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite .  It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as succinate .


The molecule <smiles>Oc1cccc(Cl)c1O</smiles> <smiles>Oc1cccc(Cl)c1O</smiles> is A chlorocatechol that is catechol in which the hydrogen adjacent to one of the hydroxy groups is replaced by a chlorine. It is also related to or classified as chlorocatechol , monochlorobenzenes .


The molecule <smiles>CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O</smiles> is an azo dye consisting of benzoic acid substituted at position 2 by a 4-[(dimethylamino)phenyl]diazenyl group. It has a role as a dye. It is a member of azobenzenes, a monocarboxylic acid and a tertiary amino compound. It is a conjugate acid of a methyl red(1-).


The molecule <smiles>C(C(=O)[O-])O.[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and glycolate ions. It has a role as a keratolytic drug. It contains a glycolate.


The molecule <smiles>CC(CCC(CC(=O)O)C(=C)C)O</smiles> is a branched-chain hydroxy fatty acid consisting of heptanoic acid with an isopropenyl group at the 3-position and the hydroxy group at the 6-position. It is a hydroxy fatty acid, a medium-chain fatty acid and a branched-chain fatty acid. It is a conjugate acid of a 6-hydroxy-3-isopropenylheptanoate.


The molecule <smiles>CC(C)C(=O)C([O-])=O</smiles> <smiles>CC(C)C(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is butyrate .  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as branched-chain keto acid anion , branched-chain fatty acid anion , oxo fatty acid anion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(4R,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])[NH+]=C(N)N</smiles> is a zwitterionic form of L-lombricine where the carboxy and phosphate groups are anionic and the amino and guanidino groups are cationic; major species at pH 7.3. It is a tautomer of a L-lombricine.


The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H](CCCCCCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 8(R)-HPODE. The major species at pH 7.3. It is a monocarboxylic acid anion and a HPODE(1-). It is a conjugate base of an 8(R)-HPODE.


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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)O)O)O</smiles> is an amino pentasaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose, and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->4), (1->3), and (1->4) glycosidic bonds and in which the hydroxy group at position 3 of the non-terminal 2-acetamido-2-deoxy-beta-D-glucopyranose moiety has been to the corresponding alpha-D-galactopyranoside. It is an amino pentasaccharide, a member of acetamides and an alpha-D-galactoside.


The molecule <smiles>C1OC1c1ccccc1</smiles> <smiles>C1OC1c1ccccc1</smiles> is an epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. It has the role of human xenobiotic metabolite . It is also related to or classified as epoxide  .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O</smiles> is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a secondary alcohol, a dicarboxylic acid and a dipeptide. It is a conjugate acid of a (13R)-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is 1-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](Cc1ccccc1)N(C)CC#C</smiles> <smiles>C[C@H](Cc1ccccc1)N(C)CC#C</smiles> is (-)-selegiline. It has the role of geroprotector . It is also related to or classified as selegiline  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl</smiles> is an N-sulfonylurea that is N-[o-(2-chloroethoxy)phenyl]sulfonylurea in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used to control broad-leaved weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life. It has a role as a herbicide and an agrochemical. It is an aromatic ether, a N-sulfonylurea, a member of 1,3,5-triazines and an organochlorine compound.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-sn-glycero-3-phosphate. It is a 1-acyl-sn-glycerol 3-phosphate(2-) and an oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-sn-glycerol 3-phosphate.


The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)CCC=C2C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (+)-kolavenyl diphosphate; major species at pH 7.3. It is a conjugate base of a (+)-kolavenyl diphosphate. It is an enantiomer of a (-)-kolavenyl diphosphate(3-).


The molecule <smiles>CC(C)C(=O)C(O)=O</smiles> <smiles>CC(C)C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is butyric acid . It is a conjugate acid of 3-methyl-2-oxobutanoate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as branched-chain keto acid .


The molecule <smiles>C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C)O</smiles> is a carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position. It has a role as an antibacterial drug and a drug allergen. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2S,3S)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3R)-trans-delta-viniferin.


The molecule <smiles>O=C1C=CC(=O)C=C1</smiles> <smiles>O=C1C=CC(=O)C=C1</smiles> is the simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. It has the role of cofactor . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as 1,4-benzoquinones  .


The molecule <smiles>CC(=O)CC(=O)C</smiles> is a beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of an acetylacetonate.


The molecule <smiles>C[O-]</smiles> is an organic anion that is the conjugate base of methanol. It has a role as a human metabolite. It is a conjugate base of a methanol.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C=O)[C@@H](N)C[C@H]1N)[C@H]3OC[C@](O)([C@H](NC)[C@H]3O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C=O)[C@@H](N)C[C@H]1N)[C@H]3OC[C@](O)([C@H](NC)[C@H]3O)C</smiles> is 6'-Oxogentamicin X2. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CC(C)=CC=O</smiles> <smiles>CC(C)=CC=O</smiles> is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has the role of metabolite . Its functional parent is 3-methylbut-2-enoic acid . It is also related to or classified as enal  .


The molecule <smiles>C1CC(=O)OC2=CC=CC=C21</smiles> is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It derives from a coumarin.


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O</smiles> is 1D-myo-inositol 4,5-bisphosphate. Its functional parent is myo-inositol . It is also related to or classified as myo-inositol bisphosphate .


The molecule <smiles>C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 3-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3-sulfate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O</smiles> is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-phenylalanine. It is a N-acyl-L-phenylalanine and a fatty amide. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-phenylalaninate.


The molecule <smiles>O(C=1C(O)=C(CCC(=O)C)C=CC1O)C</smiles> <smiles>O(C=1C(O)=C(CCC(=O)C)C=CC1O)C</smiles> is 4-(2,4-dihydroxy-3-methoxyphenyl)butan-2-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC=C4</smiles> is N-[(4R,7R,8S)-5-(benzenesulfonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1O)S(=O)(=O)O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-4. It derives from a phenol.


The molecule <smiles>O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O</smiles> <smiles>O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 19-(4-hydroxyphenyl)nonadecanoyl-AMP; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2</smiles> is a dipeptide resulting from the formal condensation of the carboxy group of N-benzyloxycarbonyl-L-valine with the amino group of L-phenylalanine aldehyde. It is a potent cell-permeable inhibitor of calpain I and II, and is also a gamma-secretase inhibitor. It has a role as an EC 3.4.22.53 (calpain-2) inhibitor, an EC 3.4.22.52 (calpain-1) inhibitor, an EC 3.4.23.46 (memapsin 2) inhibitor, an antileishmanial agent and an apoptosis inhibitor. It is an aldehyde, a dipeptide and a carbamate ester.


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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino octasaccharide comprised of a sequence of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked (1->3), (1->4) and (1->4), to the beta-D-mannose of which is (1->6)-linked a tetrasaccharide branch comprising N-acetyl-alpha-neuraminose, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->6), (1->4) and (1->2). It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\\CC(=O)O)/C3=CSC(=N3)N)C(=O)O.O.O</smiles> is the dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It contains a ceftibuten.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)CO)O)O</smiles> is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12</smiles> <smiles>Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12</smiles> is A hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant. It has the role of anticoagulant . It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor . It has the role of vitamin K antagonist . It has the role of Hsp90 inhibitor . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O</smiles> <smiles>OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O</smiles> is the dicarboxylate anion of cromoglycic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@@H]1[C@H](CC[C@@H](O1)O[C@@H]2C(=O)C(=C([C@@]3([C@]2(CC4=C(C5=C(C(=O)C=C(C5=O)OC)C(=C4C3=O)O)C)O)O)O)C(=O)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)OC(=O)C7=C(C=CC(=C7O)C)C)(C)O</smiles> is a carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a carbopolycyclic compound, a glycoside, a member of pyrans, a carbohydrate-containing antibiotic, a member of phenols, an enol, a benzoate ester, a member of p-quinones and a tertiary alpha-hydroxy ketone. It derives from a 3,6-dimethylsalicylic acid.


The molecule <smiles>C1CC(=O)O[C@@H]1C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (S)-alpha-hydroxyglutaric acid-gamma-lactone, obatined by deprotonation of the carboxy group. It derives from a (S)-2-hydroxyglutarate(2-). It is a conjugate base of a (S)-alpha-hydroxyglutaric acid-gamma-lactone.


The molecule <smiles>[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1</smiles> <smiles>[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1</smiles> is the anion formed by deprotonating fosinopril at the carboxyl proton. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@]4([C@H]2CCC5=C4C(=O)OC5)C)O)(CC[C@@H](C3(C)C)O)C</smiles> is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a scalarane sesterterpenoid, a terpene lactone, an organic heteropentacyclic compound, a gamma-lactone and a secondary alcohol.


The molecule <smiles>CCCCCCC(CCCCCC)O</smiles> is a secondary alcohol that s tridecane substituted by a hydroxy group at position 7. It has a role as a plant metabolite. It derives from a hydride of a tridecane.


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@]3(CCC(=O)O)O)(C)O)CCC(=O)O.[Fe]</smiles> is a metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6. It has a role as a cofactor. It is a dicarboxylic acid, a ferroheme, a metallochlorin, a tertiary alcohol and a diol. It derives from a ferroheme b. It is a conjugate acid of a heme d cis-diol(2-).


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Brassica nigra. It has a role as a plant metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone and a disaccharide derivative.


The molecule <smiles>O(C1C(OC2OC(C(O)C(O)C2N)CN)C(NC(=O)C)CC(N)C1O)[C@@H]3O[C@@H]([C@@H](OC4OC(C(O)C(O)C4N)CN)[C@H]3O)CO</smiles> <smiles>O(C1C(OC2OC(C(O)C(O)C2N)CN)C(NC(=O)C)CC(N)C1O)[C@@H]3O[C@@H]([C@@H](OC4OC(C(O)C(O)C4N)CN)[C@H]3O)CO</smiles> is N3'-Acetylneomycin. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a fully saturated beta-D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate.


The molecule <smiles>C1=CC=C(C=C1)CC[NH3+]</smiles> is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine.


The molecule <smiles>OC[C@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@H](O)COP(O)(O)=O</smiles> is an optically active glycerol 1-phosphate having (S)-configuration. It has the role of archaeal metabolite . It is a conjugate acid of sn-glycerol 1-phosphate(2-) . It is also related to or classified as glycerol 1-phosphate  . It is also related to or classified as sn-glycerol 1-phosphates .


The molecule <smiles>CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phospholipid that is the hexadecyl monoester of phosphocholine. It has a role as an antineoplastic agent, an antiprotozoal drug, an antifungal agent, an immunomodulator, an anti-inflammatory agent, an apoptosis inducer, a protein kinase inhibitor and an anticoronaviral agent. It is a member of phosphocholines and a phospholipid.


The molecule <smiles>C=CCC1=CC2=C(C=C1)OCO2</smiles> is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive. It has a role as a plant metabolite, a flavouring agent, an insecticide and a metabolite.


The molecule <smiles>CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-2-enoic acid. It has the role of mouse metabolite . Its functional parent is but-2-enoyl-CoA . Its functional parent is 3-methylbut-2-enoic acid . It is a conjugate acid of 3-methylbut-2-enoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA , 2-enoyl-CoA , methyl-branched fatty acyl-CoA , short-chain fatty acyl-CoA .


The molecule <smiles>CC(C)CC=O</smiles> <smiles>CC(C)CC=O</smiles> is A methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It is also related to or classified as methylbutanal .


The molecule <smiles>Oc1cccc(O)c1CC([O-])=O</smiles> <smiles>Oc1cccc(O)c1CC([O-])=O</smiles> is A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. Its functional parent is acetate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O</smiles> <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O</smiles> is A six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has the role of human metabolite . It is a conjugate acid of neocasomorphin(1-) . It is also related to or classified as oligopeptide  .


The molecule <smiles>C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@@H]6[C@@H]([C@@H]([C@H]([C@@](O6)([C@H](C)C(=O)O)O)C)OC)C)C)O)C)C)C)(C)O)C</smiles> is a polyether antibiotic produced by a strain of Streptomyces mutabilis NRRL 8088. It has a role as a bacterial metabolite and an ionophore. It is a polyether antibiotic, a spiroketal, a 3-hydroxy monocarboxylic acid, a cyclic hemiketal and a member of oxolanes. It is a conjugate acid of a mutalomycin(1-).


The molecule <smiles>Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1</smiles> <smiles>Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1</smiles> is conjugate acid of 7-aminomethyl-7-deazaguanine. It is a conjugate acid of 7-aminomethyl-7-deazaguanine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(C)(C)C([O-])=O</smiles> <smiles>CC(C)(C)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(C)CCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is tetradecan-1-ol bearing a methyl substituent at position 13. It is a long-chain primary fatty alcohol and a fatty alcohol 15:0.


The molecule <smiles>CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O</smiles> is complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia. It has a role as an antimicrobial agent and an antineoplastic agent. It is a quinolone and a member of pyridines.


The molecule <smiles>CC1CCC(C(O)C1)C(C)(C)O</smiles> <smiles>CC1CCC(C(O)C1)C(C)(C)O</smiles> is A p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8. It is also related to or classified as p-menthane monoterpenoid .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-acetyl-ADP-D-ribose.


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C</smiles> is an iminium ion that is malachite green cation in which the hydrogen at the para- psition of the monosubstituted phenyl group is replaced by a dimethylamino group. It has a role as an antibacterial agent and an antifungal agent.


The molecule <smiles>C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O</smiles> is a heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a secondary amino compound, a tertiary carboxamide and a dicarboxylic acid.


The molecule <smiles>COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)/C=C/C=O</smiles> is a lignan isolated from the seeds of Crataegus pinnatifida. It has a role as a plant metabolite. It is a member of benzofurans, a dimethoxybenzene, a primary alcohol, an aldehyde and a lignan.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)C(=O)O)O)O)O)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>CP(O)([O-])=O</smiles> <smiles>CP(O)([O-])=O</smiles> is an organophosphonate oxoanion that is the conjugate base of methylphosphonic acid, obtained by deprotonation of one of the two phosphonate OH groups. It is a conjugate acid of methylphosphonate(2-) . It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12</smiles> <smiles>Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12</smiles> is stipitatonic acid. It is a conjugate acid of stipitaton-4-olate . It is also related to or classified as cyclic dicarboxylic anhydride , cycloheptafuran .


The molecule <smiles>OC(=O)Cc1cccc(O)c1</smiles> <smiles>OC(=O)Cc1cccc(O)c1</smiles> is A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has the role of human xenobiotic metabolite . Its functional parent is acetic acid . It is a conjugate acid of 3-hydroxyphenylacetate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C</smiles> is a steroid ester obtained by the formal condensation of the hydroxy group of beta-sitosterol with acetic acid. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is an acetate ester and a steroid ester. It derives from a sitosterol. It derives from a hydride of a stigmastane.


The molecule <smiles>CC(=CC(=O)O)C</smiles> is a methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has a role as a plant metabolite. It is a monounsaturated fatty acid, a short-chain fatty acid, a methyl-branched fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-butenoic acid.


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])[O-]</smiles> is a thiamine phosphate. It has a role as a human metabolite. It is a conjugate base of a thiamine(1+) monophosphate(1-).


The molecule <smiles>CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1</smiles> is a carbamate ester obtained by the formal condensation of phenylcarbamic acid with the hydroxy group of N-ethyl-2-hydroxypropanamide. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a carbamate ester and a monocarboxylic acid amide. It derives from a phenylcarbamic acid.


The molecule <smiles>CC(C)C1CCC(=C)C=C1</smiles> <smiles>CC(C)C1CCC(=C)C=C1</smiles> is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic). It has the role of plant metabolite . It is also related to or classified as phellandrene .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-chloro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC(/C=C/C(C(C/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a trihydroxyicosatrienoate that is the conjugate base of 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid.


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C)O</smiles> is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is an androstane sulfate and a 3alpha-hydroxy steroid. It is a conjugate acid of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).


The molecule <smiles>CCC[C@H](C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as a plant metabolite and an antileishmanial agent. It derives from a pentan-2-ol.


The molecule <smiles>CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> <smiles>CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> is A benzimidazolecarboxylic acid that is 1H-benzimidazole-7-carboxylic acid substituted by an ethoxy group at position 2 and a ({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl) group at position 1. It is a angiotensin receptor antagonist used for the treatment of hypertension. It has the role of antihypertensive agent . It has the role of xenobiotic . It has the role of angiotensin receptor antagonist . It has the role of environmental contaminant . It is a conjugate acid of candesartan(2-) . It is also related to or classified as benzimidazolecarboxylic acid , biphenylyltetrazole .


The molecule <smiles>CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is A  methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A. It has the role of mouse metabolite . Its functional parent is butyryl-CoA . Its functional parent is isovaleric acid . It is a conjugate acid of isovaleryl-CoA(4-) . It is also related to or classified as methylbutanoyl-CoA , short-chain fatty acyl-CoA .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 3-fluoro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\\C2=O)/COC(=O)[C@]1(C)O)C)([C@@H](C)O)O</smiles> is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and a triol.


The molecule <smiles>NCc1c[nH]c2nc(N)[nH]c(=O)c12</smiles> <smiles>NCc1c[nH]c2nc(N)[nH]c(=O)c12</smiles> is A pyrrolopyrimidine that is 7-deazaguanine bearing an aminomethyl substituent at the 7 position. It is also related to or classified as pyrrolopyrimidine .


The molecule <smiles>C(CO)O</smiles> is a 1,2-glycol compound produced via reaction of ethylene oxide with water. It has a role as a metabolite, a toxin, a solvent and a mouse metabolite. It is a glycol and an ethanediol.


The molecule <smiles>C[C@@H]([C@H](C(=O)O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-erythro-3-methylmalic acid. It is a conjugate acid of a L-erythro-3-methylmalyl-CoA(5-).


The molecule <smiles>C\C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C1=CC=C(C)C=C1)=C/C(O)=O</smiles> <smiles>C\C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C1=CC=C(C)C=C1)=C/C(O)=O</smiles> is A retinoid that is all-trans-retinoic acid in which the methyl group at position 9 is replaced by a 4-methylphenyl group. It is an inhibitor of activator protein-1 which exhibits antitumour effects in vivo. It has the role of antineoplastic agent . It has the role of AP-1 antagonist . Its functional parent is all-trans-retinoic acid . It is also related to or classified as retinoid  . It is also related to or classified as toluenes , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(C)CCO</smiles> <smiles>CC(C)CCO</smiles> is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has the role of antifungal agent . It has the role of Saccharomyces cerevisiae metabolite . It has the role of xenobiotic metabolite .  It is also related to or classified as primary alcohol  . It is also related to or classified as volatile organic compound , alkyl alcohol .


The molecule <smiles>OC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34</smiles> <smiles>OC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34</smiles> is an X-rhodamine compound having a carboxy substituent at the 5-position. It has the role of fluorochrome . It is also related to or classified as organic heteroheptacyclic compound .


The molecule <smiles>[H]C(=O)CCC(O)=O</smiles> <smiles>[H]C(=O)CCC(O)=O</smiles> is succinic semialdehyde. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-oxobutanoate . It is also related to or classified as aldehydic acid .


The molecule <smiles>CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of butyric acid. It has a role as a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a S-butyryl-4'-phosphopantetheine(2-).


The molecule <smiles>CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O</smiles> is a member of the class of bryostatins that is (17E)-2-oxooxacyclohexacos-17-ene which is substituted by hydroxy groups at positions 4, 10, and 20; an acetoxy group at position 8; methyl groups at positions 9, 9, 18, and 19; 2-methoxy-2-oxoethylidene groups at positions 14 and 24; an (E,E)-octa-2,4-dienoyloxy group at position 21; and with oxygen bridges linking positions 6 to 10, 12 to 16, and 20 to 24. It is one of the most abundant member of the class of bryostatins. It has a role as a marine metabolite, a protein kinase C agonist, an alpha-secretase activator, an antineoplastic agent and an anti-HIV-1 agent. It is a member of bryostatins, an acetate ester, a methyl ester, an enoate ester, a cyclic hemiketal, an organic heterotetracyclic compound and a secondary alcohol.


The molecule <smiles>C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)O)Cl</smiles> is a member of the class of hydroxybiphenyls that is biphenyl-4-ol with chlorine atoms substituted at positions 2 and 6. It has a role as a metabolite. It is a member of hydroxybiphenyls and a dichlorobenzene. It derives from a biphenyl-4-ol.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:1(15Z)). It has a role as a mouse metabolite.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=[N-])=[N-].[Ca+2]</smiles> is the calcium salt of cyanamide, formed when calcium carbide reacts with nitrogen It has a role as a fertilizer. It contains a cyanamide(2-).


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O</smiles> is trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3',7-trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(4-).


The molecule <smiles>CCC/C=C/CC(C)CCC</smiles> is an alkene that is (4E)-dec-4-ene with a methyl group at position 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>Cc1nc2ccccc2o1</smiles> <smiles>Cc1nc2ccccc2o1</smiles> is A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2. It has the role of flavouring agent . It has the role of fluorochrome . It is also related to or classified as 1,3-benzoxazoles .


The molecule <smiles>Cc1cccc(O)c1O</smiles> <smiles>Cc1cccc(O)c1O</smiles> is A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as methylcatechol .


The molecule <smiles>C[C@H]1CC/C=C(\\CC2=C1CC(C2)(C)C)/C</smiles> is a bicyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)C(=O)[C@H]2O)[C@H](N)C[C@@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@@H](O)C(=O)[C@H]2O)[C@H](N)C[C@@H]1N)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N)CO</smiles> is 3''-Oxogentamicin A2. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>O[Cr](=O)(=O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in chromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a chromic acid. It is a conjugate acid of a chromate(2-).


The molecule <smiles>C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C</smiles> is an organophosphate oxoanion that is a trianion resulting from the removal of all three protons from the diphosphate group of 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate. The major species at pH 7.3. It is a conjugate base of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate.


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyl alditol consistion of a D-glucopyranose and a D-manitol residue joined in sequence by a (1->1) glycosidic bond. Its functional parent is D-mannitol . Its functional parent is D-glucopyranose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>[H]C(=C([H])c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)N(C)C</smiles> <smiles>[H]C(=C([H])c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)N(C)C</smiles> is 4-dimethylamino-4'-nitrostilbene. It has the role of fluorochrome . It is also related to or classified as substituted aniline .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epiafzelechin. It has a role as a Camellia sinensis metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epiafzelechin.


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)C</smiles> is an N-acetyl-L-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-alanine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-alaninate.


The molecule <smiles>CCCCCC/C=C/C=C(/CCCCCCCC(=O)O)\\OO</smiles> is a hydroperoxy fatty acid that is (9E,11E)-octadeca-9,11-dienoic acid carrying a hydroperoxy group at position 9. It is a lipid hydroperoxide, a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from a 9E,11E-octadecadienoic acid.


The molecule <smiles>COC1=CC2=NC3=C(OC2=C(OC)C1=O)C=CC(CO)=C3</smiles> <smiles>COC1=CC2=NC3=C(OC2=C(OC)C1=O)C=CC(CO)=C3</smiles> is A member of the class phenoxazines that is 3H-phenoxazine substituted by methoxy, oxo, methoxy and hydroxymethyl groups at positions 2, 3, 4 and 8, respectively. It is a red pigment produced by the soil bacterium Streptomyces michiganensis. It has the role of biological pigment . It has the role of neuroprotective agent . It has the role of bacterial metabolite .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as phenoxazine , cyclic ketone , diether .


The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1</smiles> <smiles>[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1</smiles> is homatropine methylbromide. It has the role of muscarinic antagonist . It has the role of anti-ulcer drug . It has the role of antispasmodic drug . It is also related to or classified as azabicycloalkane , organic bromide salt .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4F</smiles> is (5S,6R,9R)-14-[[cyclopropyl(oxo)methyl]amino]-N-(2-fluorophenyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan.


The molecule <smiles>C[C@@H](N)C(=O)N[C@H](C)C(O)=O</smiles> <smiles>C[C@@H](N)C(=O)N[C@H](C)C(O)=O</smiles> is A dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen. It is a component of bacterial peptidoglycan and forms an important target for development of antibacterial drugs . It has the role of Escherichia coli metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>CC1=C(C=CC(=C1C)OC)C[C@H](C(=O)O)N</smiles> is an O,2,3-trimethyltyrosine that has D-configuration at the 2-position. It is an O,2,3-trimethyltyrosine and a D-tyrosine derivative. It is an enantiomer of a L-O,2,3-trimethyltyrosine.


The molecule <smiles>C([C@H](COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion that is the dianion of sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sn-glycerol 3-phosphate.


The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C(=C\\C(=O)O)\\C=C/C(=O)O</smiles> is the cis,cis-isomer of muconic acid. It is produced during the degradation of chlorobenzene by bacteria like Bacillus. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (2Z,4Z)-5-carboxypenta-2,4-dienoate.


The molecule <smiles>[H][C@]1(CCC(=C)C=C1)C(C)C</smiles> <smiles>[H][C@]1(CCC(=C)C=C1)C(C)C</smiles> is A beta-phellandrene in which the chiral centre has S configuration. It has the role of plant metabolite . It is also related to or classified as beta-phellandrene  .


The molecule <smiles>CC1=C(C=NN1)C(=O)O</smiles> is a member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.


The molecule <smiles>CCN(CC)C(=O)SCC1=CC=CC=C1Cl</smiles> is a monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-chlorobenzyl group at the the sulfur atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of monochlorobenzenes and a monothiocarbamic ester.


The molecule <smiles>CCOC(=O)c1cncn1[C@H](C)c1ccccc1</smiles> <smiles>CCOC(=O)c1cncn1[C@H](C)c1ccccc1</smiles> is the ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity. It has the role of sedative . It has the role of intravenous anaesthetic . Its functional parent is 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid . It is also related to or classified as ethyl ester  . It is also related to or classified as imidazoles .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4S,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1=CC(CCC(=O)C)=CC(O)=C1O)C</smiles> <smiles>O(C1=CC(CCC(=O)C)=CC(O)=C1O)C</smiles> is 4-(3,4-dihydroxy-5-methoxyphenyl)butan-2-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O</smiles> is a substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid, a substituted aniline, an amino acid and a secondary amino compound.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-nonaprenylbenzoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl respectively. It has the role of epitope . It is also related to or classified as phosphatidylinositol .


The molecule <smiles>COC1=C(C=C(C=C1)C(=O)C(CO)OC2=CC=CC=C2OC)OC</smiles> is an aromatic ketone that is propanone substituted by a 3,4-dimethoxyphenyl group at position 1, a hydroxy group at position 3 and a 2-methoxyphenoxy group at position 2 respectively. It is an aromatic ketone, a dimethoxybenzene and a primary alcohol.


The molecule <smiles>CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O</smiles> is a benzimidazolecarboxylic acid that is 1H-benzimidazole-7-carboxylic acid substituted by an ethoxy group at position 2 and a ({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl) group at position 1. It is a angiotensin receptor antagonist used for the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an environmental contaminant and a xenobiotic. It is a benzimidazolecarboxylic acid and a biphenylyltetrazole. It is a conjugate acid of a candesartan(2-).


The molecule <smiles>OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A stereoisomer of rosmarinic acid having (R)-configuration. It has the role of geroprotector . It has the role of plant metabolite . It is a conjugate acid of (R)-rosmarinate . It is also related to or classified as rosmarinic acid  .


The molecule <smiles>CSCC[C@@H](C(=O)O)NC=O</smiles> is a L-methionine derivative in which one of the hydrogens attached to the nitrogen is replaced by a formyl group. It has a role as a metabolite. It is a proteinogenic amino acid, a N-formyl amino acid and a L-methionine derivative. It is a conjugate acid of a N-formyl-L-methioninate.


The molecule <smiles>CCN(CC)C(=O)C1=CC=CC(=C1)C</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. It has a role as an insect repellent, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid amide and a member of benzamides. It derives from a m-toluic acid.


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/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)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of thirteen isoprenoid units. It has a role as an electron donor.


The molecule <smiles>CC1=C(C(=O)N(N1)C2=C(C=C(C=C2)Br)Br)C(=NCC3=CC=CC=C3)C</smiles> is a ring assembly that is the 2-(2,4-dibromophenyl) derivative of 4-[1-(benzylamino)ethylidene]-5-methyl-2,4-dihydropyrazol-3-one. It is an enamine, an organobromine compound and a pyrazolone.


The molecule <smiles>[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> <smiles>[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> is an unsymmetrical cationic C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as cyanine dye , quinolinium ion , benzoxazolium ion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .