The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O</smiles> is a steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an EC 2.3.3.1 [citrate (Si)-synthase] inhibitor, an EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor, a plant metabolite, a cardiotonic drug, an ion transport inhibitor and an anti-arrhythmia drug. It is a cardenolide glycoside, a steroid hormone, an alpha-L-rhamnoside, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid and an 11alpha-hydroxy steroid. It is a conjugate acid of an ouabain(1-).


The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC</smiles> is A triglyceride formed by esterification of the three hydroxy groups of glycerol with elaidic acid. Its functional parent is elaidic acid . It is also related to or classified as triglyceride  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).


The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=CC4)OC)O</smiles> <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=CC4)OC)O</smiles> is an oxonium betaine obtained by deprotonation of the 5 position of peonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is also related to or classified as oxonium betaine .


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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>CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity against Spodoptera littoralis. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracosanoyl. A synthetic modification of the natural ganglioside GM2.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)O)C)C(=O)O</smiles> is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a 3-oxo-Delta(1),Delta(4)-steroid, a 9-hydroxy steroid and a steroid acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane.


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)NC=O)C(=O)N</smiles> is dianion of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide.


The molecule <smiles>C([C@@H](C(=O)[O-])N)[NH3+]</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-L-alanine; major species at pH 7.3. It is a conjugate base of a 3-ammonio-L-alanine(1+). It is a tautomer of a 3-amino-L-alanine.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(/C=C\CCCCC(=O)[H])\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O</smiles> <smiles>C(/C=C\CCCCC(=O)[H])\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)O)SC[C@H](N)C(=O)O</smiles> is A leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding aldehyde. Its functional parent is leukotriene E4 . It is a conjugate acid of 20-oxoleukotriene E4(1-) . It is also related to or classified as aldehyde  . It is also related to or classified as leukotriene  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as L-cysteine thioether , amino dicarboxylic acid , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC1=CC(=CC(=C1C[C@@H](C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)[C@@H](C)C3=NC=C(N3)C4=CC=CC=C4)N)C)C(=O)N</smiles> is an amino acid amide obtained by the formal condensation of the carboxy group of 4-carbamoyl-2,6-dimethyl-L-phenylalanine with the secondary amino group of 2-methoxy-5-({[(1S)-1-(4-phenylimidazol-2-yl)ethyl]amino}methyl)benzoic acid. It has mixed opioid receptor activity and is used for treatment of irritable bowel syndrome with diarrhoea. It has a role as a mu-opioid receptor agonist, a delta-opioid receptor antagonist, a kappa-opioid receptor agonist and a gastrointestinal drug. It is a member of imidazoles, a methoxybenzoic acid, a member of benzamides, a L-phenylalanine derivative and an amino acid amide.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC=C4)F)O</smiles> is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-fluorobenzoic acid. It derives from a benzoyl-CoA and a 3-fluorobenzoic acid.


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)CCC)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)CCC)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-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>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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>C1=C(C(=O)NC(=O)C1=O)C2=C(NC(=O)C(=C2)O)O</smiles> is an extended quinone obtained by formal autoxidation of 2,3,6-trihydroxypyridine. It has a role as a biological pigment. It derives from a 2,3,6-trihydroxypyridine. It is a conjugate acid of a nicotine blue(2-).


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)C(=O)CC3=CN=CC=C3</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)C(=O)CC3=CN=CC=C3</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-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>COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> <smiles>COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is a conjugate acid of peonidin(1-) . It is also related to or classified as 5-hydroxyanthocyanidin  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating sequence of one thymidine residue and two deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.


The molecule <smiles>CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1</smiles> is an organic thiophosphate that is the S-benzyl O,O-diisopropyl ester of phosphorothioic acid. Used as a rice fungicide to control leaf and ear blast, stem rot and sheath blight. It has a role as a phospholipid biosynthesis inhibitor and an antifungal agrochemical.


The molecule <smiles>COC1=CC=CC(=C1)C2=CC(=O)C3=CC=CC=C3O2</smiles> is the parent member of the class of 3'-methoxyflavones that is flavone which carries a methoxy group at the 3'-position. It has a role as a plant metabolite.


The molecule <smiles>OC=1C(\C=N\C2=CC=C(NC(=O)C)C=C2)=CC=CC1</smiles> <smiles>OC=1C(\C=N\C2=CC=C(NC(=O)C)C=C2)=CC=CC1</smiles> is 4'-(salicylideneamino)acetanilide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> is (6S,7S,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide composed of two L-glutamic acid units joined by a peptide linkage. It has the role of Mycoplasma genitalium metabolite . Its functional parent is L-glutamic acid . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCC(CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1N)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-D-glucosamine as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-sn-glycero-3-phosphoethanolamine. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N</smiles> is a alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a 3-hydroxy carboxylic acid, a gamma-amino acid, a diamino acid and an alpha,omega-dicarboxylic acid.


The molecule <smiles>P</smiles> is the simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached. It has a role as a pesticide and a carcinogenic agent. It is a member of phosphanes, a phosphine and a mononuclear parent hydride. It is a conjugate base of a phosphonium. It is a conjugate acid of a phosphanide.


The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=C(C(O)=CC3)OC)O</smiles> <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=C(C(O)=CC3)OC)O</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of peonidin; major species at pH 7.3. It is also related to or classified as anthocyanidin betaine  . It is also related to or classified as organic anion .


The molecule <smiles>[C@@H]1([C@H]([C@H](OC(=O)[C@@H]1O)C(=O)O)O)O</smiles> is an aldarolactone formed via intramolecular cyclocondensation of galactaric acid. It has a role as a bacterial xenobiotic metabolite. It is an aldarolactone and a carbohydrate acid. It derives from a galactaric acid. It is a conjugate acid of a D-galactaro-1,5-lactone(1-).


The molecule <smiles>CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@H](CC5)CO)C)C)C)C)O</smiles> is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite and an antileishmanial agent. It is an enol, an enone, a pentacyclic triterpenoid, a member of quinomethanes and a primary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid. It is an intermediate in the biosynthesis of unsaturated fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a coenzyme A and a tetracosanoic acid. It is a conjugate acid of a tetracosanoyl-CoA(4-).


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a tripeptide that consists of L-gamma-glutamyl-L-cysteinyl-L-glutamic acid in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a tripeptide. It derives from a glutamic acid, a cysteine and an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Glu(2-).


The molecule <smiles>C/C=C/CCCCCCCCCCCCC(=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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14E)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (14E)-hexadecenoyl-CoA.


The molecule <smiles>CC(C)C[C@@H]1COCC2=CN(CCCC(=O)N1)N=N2</smiles> <smiles>CC(C)C[C@@H]1COCC2=CN(CCCC(=O)N1)N=N2</smiles> is (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O</smiles> is an optically active form of selenocystathionine in which both amino acid residues have L-configuration. It is also related to or classified as selenocystathionine  .


The molecule <smiles>C1=CC(=CC(=C1)O)C(=O)NCC(=O)O</smiles> is an N-acylglycine that is hippuric acid (N-benzoylglycine) substituted at position 3 on the phenyl ring by a hydroxy group. It has a role as a metabolite. It is a N-acylglycine and a member of phenols. It derives from a N-benzoylglycine. It is a conjugate acid of a m-hydroxyhippurate.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)[O-])O</smiles> is an epoxy hydroxyeicosapentaenoate anion arising from deprotonation of the carboxylic acid function of 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoic acid; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate. It is a conjugate base of a 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-dipalmitoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-dipalmitoyl-sn-glycerol.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCCC3</smiles> is N-[(5R,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)CC2=CC=C(C=C2)N=C=O</smiles> is an isocyanate that is diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other.


The molecule <smiles>C(CN)COCCOCCOCCCNC(=O)CCC(=O)O</smiles> is a polyether that is 4,7,10-trioxatridecane substituted at positions 1 and 13 by an amino group and a 3-carboxypropanamido group respectively. Flexible and hydrophilic, it is used as an extended linker in solid-phase immunoassays. It is a polyether, a monocarboxylic acid, a secondary carboxamide and a primary amino compound.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)CO</smiles> is A linear tetrasaccharide comprising three successive D-galactosyl residues and a D-glucosyl residue at the reducing end joined by sequential alpha-(1->3)-, alpha-(1->4)- and beta-(1->4)-linkages. It is also related to or classified as tetrasaccharide  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has the role of plant metabolite . Its functional parent is pelargonidin . It is a conjugate acid of pelargonidin 3-O-beta-D-glucoside betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanidin glycoside .


The molecule <smiles>CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC</smiles> is a member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C. It has a role as a nonstructural protein 5A inhibitor and an antiviral drug. It is a member of biphenyls, a member of imidazoles, a carbamate ester, a carboxamide and a valine derivative. It is a conjugate base of a daclatasvir(2+).


The molecule <smiles>COC(=O)CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring. It is a member of uridines and a methyl ester.


The molecule <smiles>CC(=C)[C@@H]1CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O</smiles> is a benzofuropyranochromene that is 1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene substituted at positions 6a and 9 by hydroxy groups and at position 2 by a prop-1-en-2-yl group. It has a role as an anti-estrogen, an antifungal agent and a phytoalexin.


The molecule <smiles>N1C(N=C2C(C1=O)=NC(=CN2CCCCO)C)=O</smiles> <smiles>N1C(N=C2C(C1=O)=NC(=CN2CCCCO)C)=O</smiles> is A pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is lumazine . It is also related to or classified as pteridines .


The molecule <smiles>O1C(C1C/C=C\C/C=C\CCCCCCC(O)=O)CCCCC</smiles> <smiles>O1C(C1C/C=C\C/C=C\CCCCCCC(O)=O)CCCCC</smiles> is 8,11-tridecadienoic acid, 13-(3-pentyl-2-oxiranyl)-, (8z,11z)-. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-40813. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(C=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> is a deoxyaldohexose phosphate comprising 2-deoxy-D-glucose having the phosphate group at the 6-position. It has a role as an Escherichia coli metabolite and a Mycoplasma genitalium metabolite. It derives from a D-glucose. It is a conjugate acid of a 2-deoxy-D-glucose 6-phosphate(2-).


The molecule <smiles>C1=CN(C=C(C1=N)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a pyridine nucleoside comprising 4-imino-1,4-dihydro-3-pyridinecarboxylic acid as the nucleobase having the beta-ribofuranosyl moiety attached at position 1. A toxin produced by poisonous mushrooms. It has a role as a toxin and a fungal metabolite. It is a pyridine nucleoside, an imine and a pyridinemonocarboxylic acid. It derives from a D-ribosylnicotinic acid.


The molecule <smiles>C=1(C=CC=C(C1O)O)CCC</smiles> <smiles>C=1(C=CC=C(C1O)O)CCC</smiles> is A member of the class of catechols that is catechol which is substituted by a propyl group at position 3. It is a chemical component in tobacco. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as catechols  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC)O</smiles> is a glycosylceramide in which the glycosyl moiety is alpha-D-galactose and the ceramide is N-(hexacosanoyl)-11,12-methylene-C22-sphinganine. It is a glycosylceramide, a cerebroside and a galactolipid.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C</smiles> is a cholanic acid anion, that is the conjugate base of 1beta-hydroxydeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=CC(O)=CC4)O</smiles> <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=CC(O)=CC4)O</smiles> is an organic betaine obtained by deprotonation of the hydroxy group at the 5 position of pelargonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is also related to or classified as oxonium betaine .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)O)O)O)O</smiles> is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of L-galactonic acid It has a role as a marine metabolite. It is an anhydrohexose and a carbohydrate acid. It derives from a L-galactonic acid.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N.O[V](=O)(O)O</smiles> is a vanadium coordination entity that is ADP in which a hydrogen of the terminal phosphate group has been replaced by a (trihydroxido)(oxido)vanadium moiety. It derives from an ADP.


The molecule <smiles>C[C@]1(CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O)O</smiles> is an angucycline antibiotic that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 3 and 8 and a methyl group at position 3 (the 3R stereoisomer) ring system. It is an antibiotic isolated from Streptomyces sp. It is a member of phenols, a tertiary alcohol, a cyclic ketone and an angucycline antibiotic.


The molecule <smiles>CCC(CO)O</smiles> is a butanediol in which the two hydroxy groups are located at positions 1 and 2. It has a role as a metabolite. It is a butanediol and a glycol. It derives from a hydride of a butane.


The molecule <smiles>C=12C(=CC=CC1)N(C=C2C[C@@H](C(C(C)C)=O)O)C</smiles> <smiles>C=12C(=CC=CC1)N(C=C2C[C@@H](C(C(C)C)=O)O)C</smiles> is xenocyloin G. Its functional parent is xenocyloin A . It is also related to or classified as xenocyloin  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as methylindole  .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of 5(S),15(S)-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a rat metabolite. It is a long-chain fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),15(S)-DiHETE.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@H](CO2)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)C)OC)C</smiles> is 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]butanamide. 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)CCC(=O)O)C(F)(F)F</smiles> is a monocarboxylic acid comprising propionic acid having a 2-(trifluoromethyl)phenyl group at the 3-position. It is a monocarboxylic acid and a member of (trifluoromethyl)benzenes. It derives from a propionic acid.


The molecule <smiles>C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=C4)[O-])O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O</smiles> is conjugate base of ouabagenin; major species at pH 7.3. It is a 1-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 19-hydroxy steroid, a 3beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabagenin.


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O</smiles> is a natural product found in Chaetomium globosum and Chaetomium subaffine. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.


The molecule <smiles>C(C(C(=O)[O-])O)(C(=O)O)O</smiles> is a tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate base of a 2,3-dihydroxybutanedioic acid. It is a conjugate acid of a 2,3-dihydroxybutanedioate.


The molecule <smiles>C([C@@H](C(=O)NCC(=O)O)N)C(=O)O</smiles> is a dipeptide composed of L-aspartic acid and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a glycine.


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O</smiles> is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted to the corresponding (6-O-acetyl)-beta-D-glucopyranoside. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside, a member of phenols, an acetate ester and a beta-D-glucoside. It derives from a homoeriodictyol and a 6-O-acetyl-beta-D-glucose.


The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=CC(O)=CC3)O</smiles> <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=CC(O)=CC3)O</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of pelargonidin; major species at pH 7.3. It is also related to or classified as anthocyanidin betaine  . It is also related to or classified as organic anion .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCC/C=C\CCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCC/C=C\CCCCCCCC</smiles> is 16Z-pentacosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O=C1OC([C@@]2(C(=C)[C@]34O[C@@]56C(=O)O[C@@]([C@H]3OC(=O)C)(C)C([C@@]6([C@@]4(C)[C@@H](C2)OC(=O)/C(=C/C)/C)C(=O)O[C@@H]5C)=O)C=C1)(C)C</smiles> <smiles>O=C1OC([C@@]2(C(=C)[C@]34O[C@@]56C(=O)O[C@@]([C@H]3OC(=O)C)(C)C([C@@]6([C@@]4(C)[C@@H](C2)OC(=O)/C(=C/C)/C)C(=O)O[C@@H]5C)=O)C=C1)(C)C</smiles> is Penicianstinoid A. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1CC1N(CC2=CC=CC=N2)C(=O)C3=C(C=CC=C3F)F</smiles> <smiles>C1CC1N(CC2=CC=CC=N2)C(=O)C3=C(C=CC=C3F)F</smiles> is N-cyclopropyl-2,6-difluoro-N-(2-pyridinylmethyl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGA2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin A2(1-) and a glutathionate(1-). It is a conjugate base of a (R)-PGA2-S-glutathione conjugate.


The molecule <smiles>[Na+].[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C</smiles> <smiles>[Na+].[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C</smiles> is an organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> <smiles>CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-40814. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H]\\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C)O</smiles> is a spiruchostatin with molecular formula C21H33N3O6S2 originally isolated from a Pseudomonas culture broth. It has a role as a bacterial metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a spiruchostatin, an organic heterobicyclic compound, an organic disulfide and a macrocyclic lactone.


The molecule <smiles>O=C(OC)C=1OC(/C(=C/CO)/C)=CC1</smiles> <smiles>O=C(OC)C=1OC(/C(=C/CO)/C)=CC1</smiles> is Asperfuran A. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC1=C(NN=C1)C(=O)O</smiles> is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 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>CCC#CC(C)C1(C(=NC(=O)N(C1=O)C)[O-])CC=C</smiles> is the cation resulting from the removal of a proton from the N(3) position of methohexital. It is a conjugate base of a methohexital.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)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=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4R,7S,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>C[NH+]1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]</smiles> is the hydrochloride salt of diphenylpyraline. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It has a role as a cholinergic antagonist and a H1-receptor antagonist. It contains a diphenylpyraline.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has the role of plant metabolite . Its functional parent is delphinidin . It is a conjugate acid of delphinidin 3-O-beta-D-glucoside betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CC=NC(C1)C(=O)O</smiles> is a tetrahydropyridine that is 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position. It has a role as a mammalian metabolite. It is a monocarboxylic acid and a tetrahydropyridine. It is a conjugate acid of a 1-piperideine-6-carboxylate. It derives from a hydride of a 1-piperideine.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-chloro-N-[(4R,7S,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CC[C@H](CCCC2)O)O</smiles> is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite and an antineoplastic agent. It is an organic molecular entity, a member of methoxybenzenes, a member of phenols and a secondary alcohol.


The molecule <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-40815. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(O)=O</smiles> is A thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond.  It is also related to or classified as thromboxanes B  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C1[C@@H](CN[C@@H]1C(=O)O)O</smiles> is l-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid and a 4-hydroxyproline. It is a tautomer of a cis-4-hydroxy-L-proline zwitterion.


The molecule <smiles>COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)[O-])OC)OC</smiles> is a flavonoid oxoanion that is the conjugate base of dalnigrein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a dalnigrein.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO</smiles> is (8R,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. 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)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C[NH2+][C@@H]([C@H]1O)C(=O)[O-]</smiles> is zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a trans-3-hydroxy-L-proline.


The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=C(C4)O)O)O</smiles> <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=C(C4)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is also related to or classified as oxonium betaine .


The molecule <smiles>CCCCCCCCCC#C</smiles> is a terminal acetylenic compound that is undecane carrying a triple bond at position1. It has a role as a metabolite. It is a terminal acetylenic compound and an alkyne.


The molecule <smiles>CN/C(=C\\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C</smiles> is a member of the class of furans used to treat peptic ulcer disease (PUD) and gastroesophageal reflux disease. It has a role as an anti-ulcer drug, a H2-receptor antagonist, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of furans, a tertiary amino compound, a C-nitro compound and an organic sulfide.


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence. It is also related to or classified as peptide hormone .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)NCCNC3=CC=CC4=C3C=CC=C4S(=O)(=O)O</smiles> is a dipeptide derivative that consists of arginylaspartamide having a 2-[(5-sulfo-1-naphthyl)amino]ethyl group attached to the amide nitrogen at the carboxy terminus and a [2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl group attached to the amino terminus. It is a dipeptide, a member of indoles and an arenesulfonic acid.


The molecule <smiles>CCC(=O)N(C1CCN(CCc2cccs2)CC1C)c1ccccc1</smiles> <smiles>CCC(=O)N(C1CCN(CCc2cccs2)CC1C)c1ccccc1</smiles> is A piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has the role of opioid analgesic . It is also related to or classified as anilide  .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines , thiophenes .


The molecule <smiles>OC1C(O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> <smiles>OC1C(O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> is the cyclohexadienediol formed by dearomatization of 2,3-dihydroxy-DDT by reduction at the C(2) and C(3) positions. Its functional parent is 2,3-dihydroxy-DDT . It is also related to or classified as cyclohexadienediol  .


The molecule <smiles>CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O</smiles> is a coproporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a coproporphyrinogen I(4-).


The molecule <smiles>CN(C1=CC(Cl)=CC=C1)S(=O)(=O)C1=CC2=C(NC(=O)\C2=C/C2=C(C)C(C(=O)N3CCN(C)CC3)=C(C)N2)C=C1</smiles> <smiles>CN(C1=CC(Cl)=CC=C1)S(=O)(=O)C1=CC2=C(NC(=O)\C2=C/C2=C(C)C(C(=O)N3CCN(C)CC3)=C(C)N2)C=C1</smiles> is A member of the class of oxindoles that is 1,3-dihydro-2H-indol-2-one substituted by {3,5-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-2-yl}methylidene and N-(3-chlorophenyl)-N-methylmethanesulfonyl groups at positions 3 and 5, respectively. It is a potent ATP-competitive inhibitor of c-Met (IC50 = 20 nM) and exhibits antineoplastic activity. It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of c-Met tyrosine kinase inhibitor . It is also related to or classified as sulfonamide  . It is also related to or classified as oxindoles , N-acylpiperazine , N-methylpiperazine , pyrrolecarboxamide , aromatic ketone , olefinic compound , monochlorobenzenes .


The molecule <smiles>CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O</smiles> is an N-acyl-D-phenylalanine resulting from the formal condensation of the amino group of D-phenylalanine with the carboxy group of trans-4-isopropylcyclohexanecarboxylic acid. An orally-administered, rapidly-absorbed, short-acting insulinotropic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(=O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 4-carboxy-2-thioxobutanoic acid. It is a conjugate acid of a 4-carboxylato-2-thioxobutanoyl-CoA(5-). It is a tautomer of a (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA.


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@@H](O)[C@H](O)CC(=C)[C@@]2([H])C1)C(C)(O)CO</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@@H](O)[C@H](O)CC(=C)[C@@]2([H])C1)C(C)(O)CO</smiles> is an sesquiterpenoid that is decahydronaphthalene substituted by hydroxy groups at positions 1 and 2, a methyl group at position 8a, a methylidene group at position 4 and a 1,2-dihydroxypropan-2-yl at position 6 (the 1R,2R,4aR,6S,8aS stereoisomer) . Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , tetrol , carbobicyclic compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C2=C(C(=O)C1=O)NC=C2C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N</smiles> is an L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group. It is a L-tryptophan derivative, a L-cysteine thioether and a member of orthoquinones.


The molecule <smiles>COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]#N</smiles> is the aromatic diazonium ion formed from diazotisation of 2-methoxy-4-nitroaniline. The 5-sulfonaphthalene-1-sulfonate salt is the biological stain 'fast red B'


The molecule <smiles>CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1</smiles> <smiles>CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1</smiles> is A  diterpenoid that is decahydronaphthalene substituted by a methyl group at position 4a, a methylidiene group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 7 (the 4aS,7S,8aR-stereoisomer). It has been isolated from the Hainan soft coral Lobophytum cristatum. It has the role of coral metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>C(C[C@H]([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])O)(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(C[C@H]([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])O)(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is 3-oxo-chol-4-ene-(22R)-hydroxy-24-oyl-CoA(4-). Its functional parent is (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 28:0 and an ultra-long-chain primary fatty alcohol. It derives from a hydride of an octacosane.


The molecule <smiles>COC1=CC=CC2=[N+]([O-])C3=C(OC)C=CC=C3[N+]([O-])=C12</smiles> <smiles>COC1=CC=CC2=[N+]([O-])C3=C(OC)C=CC=C3[N+]([O-])=C12</smiles> is an N-oxide that is 1,6-dimethoxyphenazine carrying oxido groups at positions 5 and 10; Major microspecies at pH 7.3. It has the role of bacterial metabolite . Its functional parent is 1,6-dimethoxyphenazine . It is also related to or classified as N-oxide  . It is also related to or classified as aromatic ether , phenazines , diether .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>Cn1cnc2n(C)c(=O)[nH]c(=O)c12</smiles> <smiles>Cn1cnc2n(C)c(=O)[nH]c(=O)c12</smiles> is A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has the role of bronchodilator agent . It has the role of vasodilator agent . It has the role of adenosine receptor antagonist . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of food component . It has the role of human blood serum metabolite . It is also related to or classified as dimethylxanthine .


The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is A lignan that is (+)-lyoniresinol substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the root barks of Stemmadenia minima and Lycium chinense, it exhibits antimicrobial activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antifungal agent . Its functional parent is (+)-lyoniresinol . It is also related to or classified as primary alcohol  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , tetralins , dimethoxybenzene , monosaccharide derivative .


The molecule <smiles>CC1=NC=C(C(=C1O)C[NH2+][C@@H](C)C(=O)[O-])COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-L-alanine.


The molecule <smiles>CC(C)CC(=O)CC(C)[C@H]1CCC(C)=CCCC(=C)\C=C\1</smiles> <smiles>CC(C)CC(=O)CC(C)[C@H]1CCC(C)=CCCC(=C)\C=C\1</smiles> is A diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 6-methyl-4-oxoheptan-2-yl group at position 1. It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has the role of coral metabolite . It is also related to or classified as ketone  . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC1=CCCC1(C)C</smiles> is a cycloalkene consisting of cyclopentene having a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It derives from a hydride of a cyclopentene.


The molecule <smiles>C[C@H]1CCN2C=C(COC[C@H](NC1=O)CC(C)C)N=N2</smiles> <smiles>C[C@H]1CCN2C=C(COC[C@H](NC1=O)CC(C)C)N=N2</smiles> is (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)C1CC=CC(=N1)C(O)=O</smiles> <smiles>OC(=O)C1CC=CC(=N1)C(O)=O</smiles> is 2,3-dihydrodipicolinic acid. It is a conjugate acid of 2,3-dihydrodipicolinate(2-) . It is also related to or classified as dihydrodipicolinic acid .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=CC[C@@]67[C@]5(CC(=O)[C@@H]6[C@](OC7=O)(C)CCCC(=C)C)C)C)OS(=O)(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O</smiles> is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite and an antifungal agent. It is a lactone, an olefinic compound, an oligosaccharide sulfate, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of a lanostane.


The molecule <smiles>[O-]C(=O)[C@@H]1CSC(=N1)c1c[nH]c2ccccc12</smiles> <smiles>[O-]C(=O)[C@@H]1CSC(=N1)c1c[nH]c2ccccc12</smiles> is A monocarboxylic acid anion that is the conjugate base of (R)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC(=O)c1ccccc1C(O)=O</smiles> <smiles>OC(=O)c1ccccc1C(O)=O</smiles> is A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has the role of human xenobiotic metabolite . It is a conjugate acid of phthalate(1-) . It is also related to or classified as benzenedicarboxylic acid .


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


The molecule <smiles>COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c12</smiles> <smiles>COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c12</smiles> is A lignan that consists of (+)-lyoniresinol attached to two beta-D-glucopyranosyl units at positions 4 and 4' via glycosidic linkages. Isolated from Indigofera heterantha, it exhibits inhibitory activity against lipoxygenase. It has the role of metabolite . It has the role of lipoxygenase inhibitor . Its functional parent is (+)-lyoniresinol . It is also related to or classified as primary alcohol  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as lignan  . It is also related to or classified as tetralins , dimethoxybenzene .


The molecule <smiles>CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2</smiles> is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidone, an aryl sulfide and a primary alcohol. It derives from a thymine.


The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O</smiles> is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of IMP; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an IMP.


The molecule <smiles>CC(CC(=O)C=C(C)C)[C@H]1CCC(C)=CCCC(=C)\C=C\1</smiles> <smiles>CC(CC(=O)C=C(C)C)[C@H]1CCC(C)=CCCC(=C)\C=C\1</smiles> is A diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 2-methyl-4-oxohept-2-en-6-yl group at position 1. It has been isolated from the Hainan soft coral Lobophytum cristatum. It has the role of coral metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as enone  .


The molecule <smiles>CCC(CC)CC=C</smiles> is an alkene that is 1-hexene substituted by an ethyl group at position 4. It has a role as a metabolite. It derives from a hydride of a 1-hexene.


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O</smiles> is A cephalosporin derivative with potent antibacterial activity which binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division, inactivation of which interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity, resulting in the weakening of the bacterial cell wall and causing cell lysis. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  .


The molecule <smiles>O[C@@H]1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A member of the class of dihydroflavonols that is the 2,3-dihydro derivative of gossypetin. Its functional parent is gossypetin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as secondary alpha-hydroxy ketone  .   It is also related to or classified as dihydroflavonols  . It is also related to or classified as hexahydroxyflavanone , 3'-hydroxyflavanones .


The molecule <smiles>[H][C@]12C[C@@H](C)CC(C[C@@H]3CCC[C@H](CC4=C5CCCN(C(C)=O)[C@@]5([H])C[C@@H](C)C4)N3)=C1CCCN2C(C)=O</smiles> <smiles>[H][C@]12C[C@@H](C)CC(C[C@@H]3CCC[C@H](CC4=C5CCCN(C(C)=O)[C@@]5([H])C[C@@H](C)C4)N3)=C1CCCN2C(C)=O</smiles> is an alkaloid that consists of piperidine substituted by [1-acetyl-7-methyl-1,2,3,4,6,7,8,8a-octahydroquinolin-5-yl]methyl moieties at positions 2 and 6 respectively. Isolated from Lycopodium hamiltonii, it exhibits acetylcholinesterase inhibitory activity. It has the role of metabolite . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor .  It is also related to or classified as alkaloid  . It is also related to or classified as acetamides , isoquinolines , piperidines .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-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>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from arachidonic acid. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyltaurine(1-).


The molecule <smiles>CC1=C2C[C@H]3[C@]4(CC[C@H]([C@]4(C[C@@]2(N3C)OC1=O)C)N)C</smiles> is an alkaloid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a gamma-lactone and a monocarboxylic acid.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> <smiles>OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A member of the class of 1-benzofurans that is  egonol in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is egonol . It is also related to or classified as primary alcohol  . It is also related to or classified as benzodioxoles , 1-benzofurans .


The molecule <smiles>O=C1C=CC(=O)[C@H](O)C(=C[C@H](CC=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](CC)[C@@]4([C@H]2O4)C)[C@H](C=5C6=C(C=CC=C6)NC5)C)C)C</smiles> <smiles>O=C1C=CC(=O)[C@H](O)C(=C[C@H](CC=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](CC)[C@@]4([C@H]2O4)C)[C@H](C=5C6=C(C=CC=C6)NC5)C)C)C</smiles> is Chaetoglobosin K. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.O.Cl</smiles> is a hydrate that is the monohydrate form of metoclopramide monohydrochloride. It has a role as a gastrointestinal drug, a dopaminergic antagonist and an antiemetic. It is a hydrate and a hydrochloride. It contains a metoclopramide(1+).


The molecule <smiles>[H]C(=O)C\C=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>[H]C(=O)C\C=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 tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>Nc1ccccc1SCCCCP(O)(O)=O</smiles> <smiles>Nc1ccccc1SCCCCP(O)(O)=O</smiles> is A phosphonic acid having a 4-[(2-aminophenyl)thio]butyl attached to the phosphorus; reported to have herbicidal properties. It has the role of herbicide . It has the role of EC 4.2.1.20 (tryptophan synthase) inhibitor . It is also related to or classified as organic sulfide  . It is also related to or classified as phosphonic acids , substituted aniline .


The molecule <smiles>[H][C@]12C[C@@H](C)C[C@@]3(OC(=O)C1)N1CCCC(=O)[C@]23CCC1</smiles> <smiles>[H][C@]12C[C@@H](C)C[C@@]3(OC(=O)C1)N1CCCC(=O)[C@]23CCC1</smiles> is an alkaloid isolated from the club moss Lycopodium japonicum and has been shown to exhibit acetylcholinesterase inhibitory and anti-HIV-1 activity. It has the role of metabolite . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of anti-HIV-1 agent . It is also related to or classified as alkaloid  . It is also related to or classified as lactone  . It is also related to or classified as bridged compound , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=CC=CC=CC([C@H](CCCCCC(=O)O)O)O)O</smiles> is a docosanoid that is (15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid carrying three hydroxy substituents at positions 7S, 8 and 17S. An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate.


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a 7alpha-hydroxy steroid, a 25-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a human metabolite. It derives from a cholesterol.


The molecule <smiles>O1[C@@H]([C@@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O1[C@@H]([C@@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Isorhamnetin 3-(3'',6''-di-p-coumarylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man3GlcNAc2 branched pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


The molecule <smiles>COc1cc(CCCOC(C)=O)cc2cc(oc12)-c1ccc2OCOc2c1</smiles> <smiles>COc1cc(CCCOC(C)=O)cc2cc(oc12)-c1ccc2OCOc2c1</smiles> is an acetate ester of egonol isolated from the fruits of Styrax agrestis. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is egonol .    It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , benzodioxoles , 1-benzofurans .


The molecule <smiles>CC(C)(O)C(O)C(O)=O</smiles> <smiles>CC(C)(O)C(O)C(O)=O</smiles> is A dihydroxy monocarboxylic acid that is isovaleric acid which is substituted by hydroxy groups at positions 2 and 3. Its functional parent is isovaleric acid . Its functional parent is butyric acid . It is a conjugate acid of 2,3-dihydroxy-3-methylbutanoate . It is also related to or classified as dihydroxy monocarboxylic acid .


The molecule <smiles>CCCSP(=O)(OCC)SCCC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an antinematodal drug.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)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=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,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]-3-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O</smiles> is a dimethoxyflavone that is quercetin in which the hydroxy groups at the 3' and 7 positions have been replaced by methoxy groups. It has a role as a plant metabolite and an antineoplastic agent. It is a dimethoxyflavone, a trihydroxyflavone, an aromatic ether and a member of phenols. It derives from a quercetin.


The molecule <smiles>[Cu+2].S1C(=N[C@](C1)(C(=O)[O-])C)C([C@@H](O)[C@H]2N([C@@H]([C@@H]3N=C(C4=C([O-])C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> <smiles>[Cu+2].S1C(=N[C@](C1)(C(=O)[O-])C)C([C@@H](O)[C@H]2N([C@@H]([C@@H]3N=C(C4=C([O-])C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> is Micacocidin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NC(NC(N)=O)C(O)=O</smiles> <smiles>NC(NC(N)=O)C(O)=O</smiles> is allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen. It is also related to or classified as ureas , non-proteinogenic alpha-amino acid .


The molecule <smiles>[H][C@@]12C[C@@H](C)CCC(=O)[C@@](C)(C[C@H](OC(=O)C(C)=C)[C@@]1([H])C(=C)C(=O)O2)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](C)CCC(=O)[C@@](C)(C[C@H](OC(=O)C(C)=C)[C@@]1([H])C(=C)C(=O)O2)OC(C)=O</smiles> is A germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as acetate ester  . It is also related to or classified as cyclic ketone , germacranolide .


The molecule <smiles>[H][C@]12C[C@]3(O)CC(=O)C(=C4[C@H](O)OC5=CC(O)=CC=C5[C@@]4([H])C1(C)C)[C@]2([H])[C@H]3O</smiles> <smiles>[H][C@]12C[C@]3(O)CC(=O)C(=C4[C@H](O)OC5=CC(O)=CC=C5[C@@]4([H])C1(C)C)[C@]2([H])[C@H]3O</smiles> is isomiroestrol. It has the role of plant metabolite . It has the role of phytoestrogen . Its functional parent is miroestrol .  It is also related to or classified as phenols  . It is also related to or classified as tetrol , cyclic ether , organic heteropentacyclic compound , cyclic ketone .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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 (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA.


The molecule <smiles>CCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> <smiles>CCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A butanoate ester of  egonol isolated from the fruits of Styrax agrestis. It has the role of plant metabolite . Its functional parent is egonol .    It is also related to or classified as butyrate ester  . It is also related to or classified as fatty acid ester  . It is also related to or classified as aromatic ether , benzodioxoles , 1-benzofurans .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of tetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a tetradecanedioyl-CoA.


The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CCC4C)CO</smiles> <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CCC4C)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a -methylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent . Its functional parent is abacavir . It is also related to or classified as 2,6-diaminopurines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3R,9S,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC(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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxytetradecanoyl-CoA.


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)CC5=CC=CC=C5)C=CC=C4C2)C([C@]16N([C@@H]7[C@@H](OC(=O)[C@H](O)C8=CC=CC=C8)C=COC=C7C6)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)CC5=CC=CC=C5)C=CC=C4C2)C([C@]16N([C@@H]7[C@@H](OC(=O)[C@H](O)C8=CC=CC=C8)C=COC=C7C6)C3=O)=O</smiles> is Emethallicin A.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>CC(C)c1ccc(C([O-])=O)c(O)c1O</smiles> <smiles>CC(C)c1ccc(C([O-])=O)c(O)c1O</smiles> is 2,3-dihydroxy-p-cumate. Its functional parent is p-cumate . It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C[C@@](C)(OC(C)=O)C(=O)CC[C@H](C)[C@@H]2O)OC(=O)C(C)=C</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C[C@@](C)(OC(C)=O)C(=O)CC[C@H](C)[C@@H]2O)OC(=O)C(C)=C</smiles> is A germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as cyclic ketone , germacranolide .


The molecule <smiles>C(C(CO)OP(=O)([O-])[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of glycerol 2-phosphate. It contains a glycerol 2-phosphate(2-).


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)OC)OC(=O)C)C)C)OC(=O)C</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of helvolic acid with methanol. Isolated from the fermentation of endophytic fungus Fusarium sp. in Ficus carica leaves. It has a role as an antifungal agent, a fungal metabolite and an antibacterial agent. It is a 3-oxo-Delta(1) steroid, a methyl ester and an acetate ester. It derives from a helvolic acid.


The molecule <smiles>COc1cc(CCCOC(=O)C(C)C)cc2cc(oc12)-c1ccc2OCOc2c1</smiles> <smiles>COc1cc(CCCOC(=O)C(C)C)cc2cc(oc12)-c1ccc2OCOc2c1</smiles> is A fatty acid ester obtained by the formal condensation of egonol with isobutyric acid. It has been isolated from the fruits of Styrax agrestis. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is isobutyric acid . Its functional parent is egonol .  It is also related to or classified as fatty acid ester  . It is also related to or classified as aromatic ether , benzodioxoles , 1-benzofurans .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-oxo-2-phenylethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H](CN[C@@H]1C(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O</smiles> is an O(4)-glycosyl-L-hydroxyproline that is cis-L-hydroxylproline glycosylated by a beta-L-Araf moiety. It is an O(4)-glycosyl-L-hydroxyproline, a monosaccharide derivative, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It derives from a cis-4-hydroxy-L-proline. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp zwitterion.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4S,7S,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]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CS)N)C(=O)O</smiles> is a tripeptide composed of L-cysteine, L-aspartic acid and glycine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-aspartic acid and a glycine.


The molecule <smiles>OCC1=C(C=O)[C@H](C[C@@H]1OC(=O)\C=C/c1ccc(O)cc1)C(=C)C=O</smiles> <smiles>OCC1=C(C=O)[C@H](C[C@@H]1OC(=O)\C=C/c1ccc(O)cc1)C(=C)C=O</smiles> is an iridoid monoterpenoid that is cyclopentene substituted by a formyl group at position 3, a hydroxymethyl group at position 2, 3-oxopropen-2yl group at position 4 and a cis-4-coumaroyloxy moiety at position 1 (the 1S,4R stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is cis-4-coumaric acid . It is also related to or classified as aldehyde  . It is also related to or classified as phenols  . It is also related to or classified as cinnamate ester , iridoid monoterpenoid .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C</smiles> is a 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(4) steroid.


The molecule <smiles>CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C</smiles> is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.


The molecule <smiles>CCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> <smiles>CCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester obtained by the formal condensation of egonol with propionic acid. It has been isolated from the fruits of Styrax agrestis. It has the role of plant metabolite . Its functional parent is propionic acid . Its functional parent is egonol .  It is also related to or classified as fatty acid ester  . It is also related to or classified as aromatic ether , benzodioxoles , 1-benzofurans .


The molecule <smiles>CS(=O)(=O)O.C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.O.O</smiles> is the methanesulfonate trihydrate salt of ziprasidone. It is a hydrate and a methanesulfonate salt. It contains a ziprasidone.


The molecule <smiles>C1C(C=NC1C(=O)[O-])O</smiles> is conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-3-hydroxy-5-carboxylic acid.


The molecule <smiles>[H]C(=O)C\C=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>[H]C(=O)C\C=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 cis-3,4-didehydroadipoyl-CoA semialdehyde. Its functional parent is adipoyl-CoA . It is a conjugate acid of cis-3,4-didehydroadipoyl-CoA semialdehyde(4-) .  It is also related to or classified as cis-3-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>[H][C@@]12[C@@H](O)OC[C@]1(O)[C@H](C[C@@H]2C(=C)C=O)OC(=O)\C=C/c1ccc(O)cc1</smiles> <smiles>[H][C@@]12[C@@H](O)OC[C@]1(O)[C@H](C[C@@H]2C(=C)C=O)OC(=O)\C=C/c1ccc(O)cc1</smiles> is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a cis-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is cis-4-coumaric acid . It is also related to or classified as aldehyde  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organic heterobicyclic compound , cinnamate ester , cyclic ether , iridoid monoterpenoid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glucotetrose consisting of three alpha-D-glucopyranosyl residues and a beta-D-glucopyransyl residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp and an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O</smiles> is a 2-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 2. It has a role as a prodrug, a metabolite, a carcinogenic agent, a human metabolite and a mouse metabolite. It is a 2-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol.


The molecule <smiles>CC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> <smiles>CC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is an acetate ester of 7-demethoxylegonol that has been isolated from the fruits of Styrax agrestis. It has the role of plant metabolite . Its functional parent is egonol acetate .   It is also related to or classified as acetate ester  . It is also related to or classified as benzodioxoles , 1-benzofurans .


The molecule <smiles>CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3C=C(OC)C(O)=C1</smiles> <smiles>CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3C=C(OC)C(O)=C1</smiles> is an erythrina alkaloid with formula C18H21NO3 isolated from several erythrina plant species. It is a competitive antagonist of nicotinic acetylcholine receptors and exhibits antiparasitic and insecticidal activities. It has the role of phytogenic insecticide . It has the role of antiparasitic agent . It has the role of nicotinic antagonist .  It is also related to or classified as phenols  . It is also related to or classified as Erythrina alkaloid , aromatic ether , organic heterotetracyclic compound , diether .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate. It has the role of Escherichia coli metabolite . It is a conjugate acid of 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-) . It is also related to or classified as lipid As .


The molecule <smiles>C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O.O</smiles> is a hydrate that is the monohydrate form of anhydrous tenovir. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a tenofovir (anhydrous).


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Oc1cccc(C([O-])=O)c1O</smiles> <smiles>Oc1cccc(C([O-])=O)c1O</smiles> is 2,3-dihydroxybenzoate. Its functional parent is benzoate . It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>[H][C@@]12[C@@H](O)OC[C@]1(O)[C@H](C[C@@H]2C(=C)C=O)OC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>[H][C@@]12[C@@H](O)OC[C@]1(O)[C@H](C[C@@H]2C(=C)C=O)OC(=O)\C=C\c1ccc(O)cc1</smiles> is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a trans-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is trans-4-coumaric acid . It is also related to or classified as aldehyde  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organic heterobicyclic compound , cinnamate ester , cyclic ether , iridoid monoterpenoid .


The molecule <smiles>CC(=O)O[C@H]1[C@H]([C@H](OC1(C)C)O)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)OC</smiles> is a monomethoxyflavanone that is (2S)-7-methoxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2, an acetoxy group at position 3 and a hydroxy group at position 5. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, an acetate ester, a member of oxolanes and a secondary alcohol.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6S,7S,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)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)OP(=O)(O)O)O</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 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 11,12-EET. It is a conjugate acid of an 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA(4-).


The molecule <smiles>CC[C@H](C)C(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> <smiles>CC[C@H](C)C(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester that is egonol-2'''-methyl butanoate in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis and Styrax obassia. It has the role of plant metabolite . Its functional parent is egonol-2'''-methyl butanoate . It is also related to or classified as fatty acid ester  . It is also related to or classified as benzodioxoles , 1-benzofurans .


The molecule <smiles>[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> <smiles>[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> is bromocriptine. It has the role of antiparkinson drug . It has the role of hormone antagonist . It has the role of dopamine agonist . It has the role of antidyskinesia agent . It is also related to or classified as indole alkaloid .


The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a dipeptide formed from L-lysine and L-aspartic acid residues. It has a role as a metabolite. It derives from a L-lysine and a L-aspartic acid.


The molecule <smiles>NC(N)=O</smiles> <smiles>NC(N)=O</smiles> is A carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O). It has the role of fertilizer . It has the role of flour treatment agent . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . Its functional parent is carbonic acid . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as one-carbon compound .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A beta-D-galactopyranosyl-(1->4)-D-galactopyranose in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It is also related to or classified as beta-D-galactopyranosyl-(1->4)-D-galactopyranose  .


The molecule <smiles>[H][C@]1(CC2C[C@H](OC)OC2O1)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])C[C@@H](O)[C@H](OC(=O)C(C)CC)[C@]21CO1</smiles> <smiles>[H][C@]1(CC2C[C@H](OC)OC2O1)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])C[C@@H](O)[C@H](OC(=O)C(C)CC)[C@]21CO1</smiles> is A  diterpenoid isolated from Ajuga lupulina and has been shown to exhibit anti-inflammatory and antibacterial activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It is also related to or classified as diterpenoid  . It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as furofuran .


The molecule <smiles>[O-]C(=O)\C=C\c1c[nH]cn1</smiles> <smiles>[O-]C(=O)\C=C\c1c[nH]cn1</smiles> is A urocanate obtained by deprotonation of the carboxy group of trans-urocanic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as urocanate  .


The molecule <smiles>CCOC(=O)C1=CC=CC=C1N=NC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O</smiles> is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-[2-(ethoxycarbonyl)phenyl]diazenyl substituent. It is an azo compound and a member of dipyrrins.


The molecule <smiles>CC(=O)OCC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)[O-])O</smiles> is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal acetate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S,3S)-versiconal hemiacetal acetate.


The molecule <smiles>CC[C@H](C)C(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> <smiles>CC[C@H](C)C(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester obtained by the formal condensation of  (S)-2-methylbutyric acid with  egonol. It has been isolated from the fruits of Styrax agrestis. It has the role of plant metabolite . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is egonol .  It is also related to or classified as fatty acid ester  . It is also related to or classified as aromatic ether , benzodioxoles , 1-benzofurans .


The molecule <smiles>C[NH+](C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)[O-])O)O)O)N(C)C</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of minocycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an a tetracycline zwittterion. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline.


The molecule <smiles>[H]n1cc(C2=N[C@@H](CS2)C(O)=O)c2ccccc12</smiles> <smiles>[H]n1cc(C2=N[C@@H](CS2)C(O)=O)c2ccccc12</smiles> is the (R)-enantiomer of dihydrocamalexic acid. It is a conjugate acid of (R)-dihydrocamalexate . It is also related to or classified as dihydrocamalexic acid  .


The molecule <smiles>CCCCCCCCCCCCCC(C)C(O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(C)C(O)C(O)=O</smiles> is A branched, alpha-hydroxy fatty acid comprising a C16 chain carrying a methyl branch at position 3. Its functional parent is hexadecanoic acid . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain fatty acid .


The molecule <smiles>CCOC(COC(=O)C[C@H]1\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC)c1ccc(O)c(O)c1</smiles> <smiles>CCOC(COC(=O)C[C@H]1\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC)c1ccc(O)c(O)c1</smiles> is A secoiridoid glycoside isolated from Ligustrum lucidum which has been shown to exhibit antioxidant activity against hemolysis of red blood cells induced by free radicals. It has the role of antioxidant . It has the role of antiviral agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  .  It is also related to or classified as catechols  . It is also related to or classified as pyrans , secoiridoid glycoside , monosaccharide derivative , monoterpene glycoside .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)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=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-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]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C=O)(C)C</smiles> is an enal that is pentalen-13-ol in which the primary hydroxy group hax been oxidised to the corresponding aldehyde. It is an enal and a sesquiterpenoid. It derives from a pentalenene.


The molecule <smiles>C[C@@H]1[C@H]2C[C@@H]([C@@](C[C@H]2OC1=O)(C)O)O</smiles> is a monoterpenoid that is hexahydro-1-benzofuran-2-one carrying two methyl substituents at positions 3 and 6 as well as two hydroxy substituents at positions 5 and 6 (the 3R,3aR,5S,6S,7aR-diastereomer). It has a role as a plant metabolite. It is a monoterpenoid, a member of benzofurans, a gamma-lactone and a diol.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]1CC=CC(=O)O1)O)O)O)O)OC(=O)C</smiles> is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is an acetate ester, a member of 2-pyranones and a tetrol.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester that is egonol oleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . Its functional parent is egonol oleate . It is also related to or classified as fatty acid ester  . It is also related to or classified as benzodioxoles , 1-benzofurans .


The molecule <smiles>CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O</smiles> <smiles>CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O</smiles> is A member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxy-1,4-benzoquinone which is substituted by an undecyl group at position 3. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antimicrobial, antineoplastic and inhibitory activity towards hepatitis C protease. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of hepatitis C protease inhibitor . It has the role of plant metabolite . It is also related to or classified as dihydroxy-1,4-benzoquinones .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> is an N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position. It has the role of Escherichia coli metabolite . It is a conjugate acid of lipid X(2-) . It is also related to or classified as N-acyl-D-glucosamine 1-phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 34:2 that is the conjugate base of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-37979. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .