The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is the leukotriene anion that is the monoanion of leukotriene D4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It is a leukotriene anion and a peptide anion. It is a conjugate base of a leukotriene D4.


The molecule <smiles>I[H]</smiles> <smiles>I[H]</smiles> is A diatomic molecule containing covalently bonded hydrogen and iodine atoms. It has the role of mouse metabolite . It is a conjugate acid of iodide .  It is also related to or classified as hydrogen halide  . It is also related to or classified as gas molecular entity , mononuclear parent hydride .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-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>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O</smiles> is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups. It is also related to or classified as lipid A oxoanion .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O</smiles> is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 20-oxo group has been reduced to a hydroxy group. It is a metabolite of cortisol identified in the urine of horses and humans, and its urinary excretion is increased in obesity. It has a role as a human urinary metabolite and a mammalian metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid, an 11beta-hydroxy steroid and a 17alpha-hydroxy-C21-steroid. It derives from a cortisol.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC3=C(N=CN=C32)N)CO)O</smiles> is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydroxy group at position 2 of the ribose moiety has been replaced by a hydrogen. It is a deoxyribonucleoside and a N-glycosylpyrrolopyrimidine.


The molecule <smiles>COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that consists of 4-(hydroxymethyl)-2,6-dimethoxyphenol attached to a  beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from  Acacia mearnsii it exhibits cytotoxic activity. 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 beta-D-glucoside  . It is also related to or classified as benzyl alcohols , aromatic ether , monosaccharide derivative .


The molecule <smiles>OS(=O)O</smiles> is a sulfur oxoacid. It is a conjugate acid of a hydrogensulfite. It is a tautomer of a sulfonic acid.


The molecule <smiles>CCN(C(=O)N)N=O</smiles> is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups. It has a role as an alkylating agent, a mutagen, a carcinogenic agent and a genotoxin. It derives from a urea.


The molecule <smiles>[O]S[O-]</smiles> <smiles>[O]S[O-]</smiles> is dioxidosulfate(.1-). It is also related to or classified as sulfur oxoanion , inorganic radical anion , sulfur oxide .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC(F)(F)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC(F)(F)F</smiles> is LSM-40489. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)NS(=O)(=O)O1</smiles> is a sulfamate ester that is 1,2,3-oxathiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 6. It has a role as a xenobiotic, an environmental contaminant and a sweetening agent. It is a sulfamate ester, an organonitrogen heterocyclic compound, an oxacycle and an organic heteromonocyclic compound.


The molecule <smiles>C(CCN)C[C@@H](C(=O)O)NC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O</smiles> is an L-lysine derivative arising from amide formation between N-2 of L-lysine and the carboxy group of alpha-D-galactopyranuronic acid. It has a role as an epitope.


The molecule <smiles>COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that consists of 2-methoxybenzene-1,4-diol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It is  isolated from Acacia mearnsii. It has the role of metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , monosaccharide derivative .


The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40494. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-D-galactoside having a methyl substituent at the anomeric position.  It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as methyl D-galactoside , monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 9-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a conjugate base of a 9-PAHSA.


The molecule <smiles>CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O</smiles> is an oxazinoquinolone carrying carboxy, fluoro, methyl and 4-methylpiperazino substituents. A synthetic fluoroquinolone antibacterial agent, it inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication. It has a role as a DNA synthesis inhibitor, an antiinfective agent and an antibacterial drug. It is an oxazinoquinoline, a N-alkylpiperazine, a N-arylpiperazine, a 3-oxo monocarboxylic acid, an organic heterotricyclic compound, a quinolone antibiotic and a fluoroquinolone antibiotic.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-icosanoyl derivative of sphingosine. It derives from a sphingosine and an icosanoic acid. It is a conjugate acid of a N-eicosanoylsphingosine 1-phosphate(2-).


The molecule <smiles>C([C@@H](C(=O)[O-])N)SSC[C@@H](C(=O)[O-])N</smiles> is the L-alpha-amino acid anion that is a conjugate base of L-cystine, formed by loss of a proton from each of the carboxy groups. It is the major microspecies at pH > 9.4. It has a role as a human metabolite. It is a conjugate base of a L-cystine.


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 (6R,7S,8R)-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>CC1CC(CC(C1)(C)C)NC(=O)C2=NC=NN2</smiles> <smiles>CC1CC(CC(C1)(C)C)NC(=O)C2=NC=NN2</smiles> is N-(3,3,5-trimethylcyclohexyl)-1H-1,2,4-triazole-5-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CSCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an thia-alkylglucosinolic acid that is propylglucosinolic acid in which a hydrogen attached to the terminal carbon of the propyl group has been replaced by a methylsulfanediyl group. It is a thia-alkylglucosinolic acid and an organic sulfide. It derives from a propylglucosinolic acid. It is a conjugate acid of a glucoiberverin(1-).


The molecule <smiles>O[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O</smiles> is A D-ribopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as D-ribopyranose  .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A  ring assembly that consist of (+)-catechin and epirobinetinidol units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has the role of metabolite . It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor . Its functional parent is (+)-catechin . It is also related to or classified as ring assembly , hydroxyflavan .


The molecule <smiles>C([C@@H](C(=O)[O-])N)S(=O)[O-]</smiles> is dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups. It is a L-alpha-amino acid anion and an alkanesulfinate. It is a conjugate base of a 3-sulfino-L-alanine(1-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H](C(=C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetylgalactosamine-5,6-ene. It has a role as a bacterial metabolite. It is a conjugate base of an UDP-N-acetylgalactosamine-5,6-ene.


The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl</smiles> is an organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. It has a role as an antiseptic drug, an acaricide, an antibacterial agent and an antifungal agrochemical. It is a polyphenol, a trichlorobenzene and a bridged diphenyl fungicide.


The molecule <smiles>CCC(=C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having 2-ethylacryloyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a tautomer of an O-tiglylcarnitine.


The molecule <smiles>O[C@@H]1C=C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1N1C=CC(=O)NC1=O</smiles> <smiles>O[C@@H]1C=C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1N1C=CC(=O)NC1=O</smiles> is ddhUTP. Its functional parent is UTP . It is a conjugate acid of 3'-deoxy-3',4'-didehydro-UTP(4-) . It is also related to or classified as pyrimidone .


The molecule <smiles>C(CC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(chloromethyl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(chloromethyl)glutathione.


The molecule <smiles>O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)ccc13)c1ccc(O)c(O)c1)c2O</smiles> <smiles>O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)ccc13)c1ccc(O)c(O)c1)c2O</smiles> is A ring assembly composed of  fisetinidol and gallocatechin units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has the role of metabolite . It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor . Its functional parent is (+)-gallocatechin . Its functional parent is fisetinidol . It is also related to or classified as catechin  . It is also related to or classified as ring assembly .


The molecule <smiles>N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)C3)CC(=O)N</smiles> <smiles>N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)C3)CC(=O)N</smiles> is A nucleoside analogue that is adenosine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenine .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as amino acid amide , glycine derivative , nucleoside analogue .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N</smiles> is the 2'-deoxyribonucleoside triphosphate oxoanion that is 5-methyl-dCTP protonated to pH 7.3. It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[N+](=O)[O-])OC</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-beta-L-evernitrose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernitrose.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCC)O</smiles> is a ceramide 1-phosphate in which the ceramide N-acyl group is specified as hexanoyl. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylsphingosine 1-phosphate(2-).


The molecule <smiles>C1=CC=C(C=C1)C2=NC(=C(O2)O)C=NC/C=C/C(=O)O</smiles> is a monocarboxylic acid that is but-2-enoic acid in which one of the hydrogens at position 4 is substituted by a [(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino moiety. It is a member of 1,3-oxazoles, a monocarboxylic acid and an enamine.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)O)C(=O)O</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of glutamic acid. It is a N-acylglutamic acid and an indoleacetic acid amide conjugate. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)glutamate(2-).


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D2., obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin D2.


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A ring assembly that consists of  fisetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is fisetinidol . It is also related to or classified as catechin  . It is also related to or classified as ring assembly .


The molecule <smiles>C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C</smiles> is an artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a sesquiterpenoid, a cyclic acetal, an organic peroxide, an artemisinin derivative and a semisynthetic derivative.


The molecule <smiles>CC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. It has a role as an antibacterial drug. It is a sulfonamide antibiotic, a substituted aniline and a member of pyrimidines.


The molecule <smiles>C1COCCOCCOCCOCCO1</smiles> is a saturated organic heteromonocyclic parent that is cyclopentadecane in which the carbon atoms at positions 1, 4, 7, 10 and 13 have been replaced by oxygen atoms to give a crown ether. It is a crown ether and a saturated organic heteromonocyclic parent.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate.


The molecule <smiles>CNCCC1=CC=CC=N1</smiles> is an aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease. It has a role as a vasodilator agent and a H1-receptor agonist. It is an aminoalkylpyridine and a secondary amino compound.


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1</smiles> is bipindogenin.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 11alpha-hydroxy steroid , 14beta-hydroxy steroid , 5beta-hydroxy steroid .


The molecule <smiles>CC1=C(C=CO1)C(=O)NN=CC2=CN=CC=C2</smiles> <smiles>CC1=C(C=CO1)C(=O)NN=CC2=CN=CC=C2</smiles> is 2-methyl-N-(3-pyridinylmethylideneamino)-3-furancarboxamide. Its functional parent is 3-furoic acid . It is also related to or classified as furoic acid .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(=C[C@@H](OS([O-])(=O)=O)CC3)C1)C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(=C[C@@H](OS([O-])(=O)=O)CC3)C1)C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]</smiles> is A 4-androstene-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 4-androstene-3beta,17beta-diol disulfate. It is also related to or classified as 4-androstene-3beta,17beta-diol disulfate anion .


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)C(=O)C4CCCCC4</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)C(=O)C4CCCCC4</smiles> is N-[[(3R,9S,10R)-16-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-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-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CS2</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CS2</smiles> is 2-thiophenecarboxylic acid (4-acetamidophenyl) ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[H]C(=O)C([H])=C([H])CCCCCC</smiles> <smiles>[H]C(=O)C([H])=C([H])CCCCCC</smiles> is an enal consisting of non-2-ene having an oxo group at the 1-position. It is also related to or classified as n-alk-2-enal  . It is also related to or classified as monounsaturated fatty aldehyde .


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and dodecanoyl respectively. It is also related to or classified as triacylglycerol 46:0  .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a 6-feruloylglucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isoorientin and a ferulic acid.


The molecule <smiles>CC(=O)CC(=O)C(=O)O</smiles> is a dioxo monocarboxylic acid that is pentanoic acid carrying two oxo groups at positions 2 and 4. It has a role as a bacterial metabolite. It is a dioxo monocarboxylic acid and a beta-diketone. It derives from a valeric acid. It is a conjugate acid of an acetylpyruvate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCC)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O</smiles> is a 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol (seminolipid) in which the alkyl and acyl substituents at O-1 and O-2 respectively are pentyl and icosanoyl.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C</smiles> is a beta-D-glucoside resulting from the formal condensation of the 1R-hydroxy group of beta-D-glucose with the 3R-hydroxy group of chenodeoxycholate. It is a beta-D-glucoside, a 7alpha-hydroxy steroid and a carboxylic acid anion. It derives from a chenodeoxycholate and a beta-D-glucose.


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)OC)O)O)O)O)O</smiles> is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a peonidin.


The molecule <smiles>C1=CC(=CC=C1/C=C/CO)O</smiles> is 4-Hydroxycinnamyl alcohol with E-configuration of the propenyl double bond. It is one of the main monolignols. It has a role as a monolignol. It is a phenylpropanoid, a member of phenols and a 4-hydroxycinnamyl alcohol. It derives from an (E)-cinnamyl alcohol.


The molecule <smiles>C=1C=C([C@]2(N(CCC2)C)[H])C=[N+](C1)[O-]</smiles> <smiles>C=1C=C([C@]2(N(CCC2)C)[H])C=[N+](C1)[O-]</smiles> is A member of the class of pyridine N-oxides obtained by oxidation of the pyridine nitrogen of (S)-nicotine. Its functional parent is (S)-nicotine . It is also related to or classified as pyridine N-oxides , N-alkylpyrrolidine .


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


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion resulting from the removal of the proton from the carboxy group of prostaglandin A2. It is a conjugate base of a prostaglandin A2.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[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=NC=C4)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]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>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A ring assembly that consists of robinetinidol attached to a gallocatechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has the role of metabolite . Its functional parent is (+)-gallocatechin . Its functional parent is robinetinidol . It is also related to or classified as catechin  . It is also related to or classified as ring assembly .


The molecule <smiles>[H]C(=O)C([H])=C([H])CCCC</smiles> <smiles>[H]C(=O)C([H])=C([H])CCCC</smiles> is an enal consisting of hept-2-ene having an oxo group at the 1-position. It is also related to or classified as n-alk-2-enal  . It is also related to or classified as monounsaturated fatty aldehyde .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an octadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol(2-).


The molecule <smiles>S1C(NC(C1)C(O)=O)(C)C</smiles> <smiles>S1C(NC(C1)C(O)=O)(C)C</smiles> is 2,2-Dimethylthiazolidine-4-Carboxylic Acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CP(=O)(CCC(C(=O)O)N)O</smiles> is a non-proteinogenic alpha-amino acid that is 2-aminobutanoic acid which is substituted at position 4 by a hydroxy(methyl)phosphoryl group. It is a member of phosphinic acids and a non-proteinogenic alpha-amino acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\CCC(=O)[O-])O</smiles> is a hydroxydocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid.


The molecule <smiles>CCOC(=O)C1=CN2C(=CC(=N2)C3=CC=C(C=C3)OC)N=C1C4CCN(CC4)C(=O)OC(C)(C)C</smiles> <smiles>CCOC(=O)C1=CN2C(=CC(=N2)C3=CC=C(C=C3)OC)N=C1C4CCN(CC4)C(=O)OC(C)(C)C</smiles> is 2-(4-methoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinyl]-6-pyrazolo[1,5-a]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is heptacosan-1-ol substituted by a methyl group at position 26. It derives from a hydride of a heptacosane.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](CO)O)O</smiles> is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the primary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol(1-).


The molecule <smiles>S1S[C@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3)C[C@]5(O)[C@@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> <smiles>S1S[C@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3)C[C@]5(O)[C@@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> is 5-epi-pretrichodermamide A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCC1=CN=C(S1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO</smiles> <smiles>CCC1=CN=C(S1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO</smiles> is (2S,3S,4S)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O</smiles> is a monocarboxylic acid amide consisting of L-valine in which the amino hydrogens have been replaced by a pentanoyl and a [2'-(1H-tetrazol-5-yl)biphenyl]-4-yl]methyl group. It exhibits antihypertensive activity. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, a xenobiotic and an environmental contaminant. It is a biphenylyltetrazole, a monocarboxylic acid amide and a monocarboxylic acid.


The molecule <smiles>C[N+](C)(C)CCOP([O-])(=O)Oc1ccc(N)cc1</smiles> <smiles>C[N+](C)(C)CCOP([O-])(=O)Oc1ccc(N)cc1</smiles> is A phosphocholine that is the 4-aminophenyl ester of choline phosphate. It is also related to or classified as phosphocholines .


The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,10E,14Z,17Z-icosapentaenoic acid bearing an additional 12-hydroxy substituent. It has a role as a mouse metabolite. It is a conjugate acid of a 12-HEPE(1-).


The molecule <smiles>C1=CC(=NC=C1C(=O)O)N</smiles> is an aminonicotinic acid in which the amino group is situated at position 6 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid.


The molecule <smiles>CCCC(=O)C(=O)O</smiles> is an oxopentanoic acid carrying an oxo group at position 2. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and an oxopentanoic acid. It is a conjugate acid of a 2-oxopentanoate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a triglyceride formed by acylation of the three hydroxy groups of glycerol with linoleic acid. It has a role as a mouse metabolite. It is a triglyceride, a TG(18:2/18:2/18:2) and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from a linoleic acid.


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of 17(R)-HDoHE 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 mouse metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a 17(R)-HDoHE.


The molecule <smiles>CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CN3CCCCC3</smiles> <smiles>CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CN3CCCCC3</smiles> is 3-[[1-oxo-2-(1-piperidinyl)ethyl]amino]-1H-indole-2-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2Cl</smiles> <smiles>C1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2Cl</smiles> is 2-chloro-N-(2-phenylethyl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CN1CCCC(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C</smiles> <smiles>CN1CCCC(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C</smiles> is LSM-13158. 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]([C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H]([C@H](CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->4) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O)O)CO)CO)O)O)O)O)O</smiles> is a linear amino tetrasaccharide comprising alpha-L-fucose, beta-D-galactose, N-acetyl-beta-D-glucose and N-acetyl-alpha-glucose residues linked sequentially (1->2), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>[H][C@@]1(O[C@@](CO)(C[C@@H](O)[C@H]1O)O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](CO)(C[C@@H](O)[C@H]1O)O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)CO</smiles> is A disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranosyl (Kdo-CH2OH) residue attached at the 4-position. It has the role of antigen . It is also related to or classified as disaccharide  .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene composed of (6Z,8E,10E,14Z,17Z)-icosapentaenoic acid carrying (5S)- and (12R)-hydroxy substituents. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and a rat metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a leukotriene B5(1-).


The molecule <smiles>COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A derivative of vitexin having a alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. Its functional parent is vitexin . It is a conjugate acid of 7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-) .  It is also related to or classified as monomethoxyflavone  . It is also related to or classified as C-glycosyl compound , dihydroxyflavone , disaccharide derivative .


The molecule <smiles>O[C@H]1Cc2ccc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2ccc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1</smiles> is A pentahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3', 4' and 5'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase and lipase. It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor . It has the role of plant metabolite . It is also related to or classified as pentahydroxyflavan .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 4-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-beta-D-glucosamine.


The molecule <smiles>N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O</smiles> is 4-amino-4-deoxy-beta-L-arabinopyranose. Its functional parent is beta-L-arabinopyranose . It is also related to or classified as 4-amino-4-deoxy-L-arabinopyranose  .


The molecule <smiles>NC1=NC(=O)N(C=C1)[C@@H]1OC(CO)=C[C@H]1O</smiles> <smiles>NC1=NC(=O)N(C=C1)[C@@H]1OC(CO)=C[C@H]1O</smiles> is A pyrimidine 3'-deoxyribonucleoside that is cytidine in which the hydroxy group at position 3' is replaced by a hydrogen and a double bond is introduced between positions 3' and 4'. It is a metabolite of 3'-deoxy-3',4'-didehydro-CTP. It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor . It has the role of antiviral agent . It has the role of protein synthesis inhibitor . It has the role of human blood serum metabolite . Its functional parent is cytidine . It is also related to or classified as pyrimidine 3'-deoxyribonucleoside , pyrimidone .


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


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)N)C(=O)O</smiles> is a N(2)-acylglutamine that has indol-3-ylacetyl as the acyl group. It has a role as a human urinary metabolite. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indol-3-ylacetyl)glutaminate.


The molecule <smiles>Oc1cc(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br</smiles> <smiles>Oc1cc(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br</smiles> is an organobromine compound that is 3,4,5-tribromophenol substituted at position 2 by a 2,4-dibromophenoxy group. Isolated from the marine sponge Dysidea, it exhibits calcium channel modulatory activity. It has the role of metabolite . It has the role of calcium channel modulator . It is also related to or classified as phenols  .  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC=NC(=C3)NC4=CC=C(C=C4)N5CCN(CC5)C</smiles> is a member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer. It has a role as an antineoplastic agent and a salt-inducible kinase 2 inhibitor. It is a dimethoxybenzene, an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a secondary amino compound and a member of phenylureas.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A six-membered oligosaccharide phosphate antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has the role of antigen . It is also related to or classified as oligosaccharide phosphate , glucosamine oligosaccharide .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C</smiles> is a steroid phosphate that is the 21-O-phospho derivative of dexamethasone. It has a role as a glucocorticoid receptor agonist. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17-hydroxy steroid, a 3-oxo-Delta(4) steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a dexamethasone. It is a conjugate acid of a dexamethasone phosphate(2-).


The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6.Cl</smiles> is a hydrochloride obtained by combining the free base of spirit blue with one equivalent of hydrochloric acid. It has a role as a dye. It contains a spirit blue(1+).


The molecule <smiles>CCC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 18-hydroxyarachidonic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 18-HETE.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having six double bonds located at positions 14, 17, 20, 23, 26 and 29 (the 14Z,17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-3 fatty acid and a dotriacontahexaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate.


The molecule <smiles>C1=CC=CC=2C1=NC=C(C2)C=3C=4C(C(CC3)(C)C)=CC=C(C4)C(NC=5C=CC(=CC5)C(=O)O)=O</smiles> <smiles>C1=CC=CC=2C1=NC=C(C2)C=3C=4C(C(CC3)(C)C)=CC=C(C4)C(NC=5C=CC(=CC5)C(=O)O)=O</smiles> is A carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of p-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) alpha-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment. It has the role of retinoic acid receptor alpha antagonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzoic acids , quinolines .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a trisaccahride backbone consisting of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked in sequence (1->4) and (1->3), with alpha-L-fucose residues linked to the galactose and N-acetylglucosamine via (1->2) and (1->3) linkages respectively. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]</smiles> <smiles>C1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]</smiles> is 2-(benzenesulfonamido)acetic acid [2-(4-nitrophenyl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC=C</smiles> is an alkapentaene that is henicos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite and a lipoxygenase inhibitor.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5</smiles> is N-[(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]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)N\C=C\c4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4)=N/O)cc(Br)c3O)c(Br)c2</smiles> <smiles>O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)N\C=C\c4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4)=N/O)cc(Br)c3O)c(Br)c2</smiles> is A macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has the role of metabolite . It has the role of calcium channel modulator . It is also related to or classified as ketoxime  . It is also related to or classified as lactam  .  It is also related to or classified as organobromine compound  .  It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , cyclic ether .


The molecule <smiles>CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O</smiles> is an N-acetyl-amino acid that is tyrosine with an amine hydrogen substituted by an acetyl group. It has a role as a human urinary metabolite. It is a tyrosine derivative, a N-acetyl-amino acid and a member of phenols. It derives from a tyrosine.


The molecule <smiles>C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C</smiles> is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of 4-diphenylacetoxy-N-methylpiperidine. It has a role as a cholinergic antagonist and a muscarinic antagonist.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O</smiles> is an optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position. It has a role as a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid, a tertiary amine and an aromatic ketone.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is an anionic phospholipid arising from deprotonation of all three free phosphate OH groups of 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7. It is a conjugate base of a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate).


The molecule <smiles>C=CC(=O)N</smiles> is a member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia. It has a role as a carcinogenic agent, a neurotoxin, a mutagen, an alkylating agent and a Maillard reaction product. It is a N-acylammonia, a primary carboxamide and a member of acrylamides. It derives from an acrylic acid.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)N=C(NC2=O)N</smiles> is a 2',3'-cyclic purine nucleotide in which guanosine is used as the parent nucleoside. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic GMP(1-).


The molecule <smiles>CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3</smiles> is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 1,1-dimethylallyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.


The molecule <smiles>C1CCN(C1)C(=O)C2=NOC(=C2)C3=CC=CC=C3</smiles> <smiles>C1CCN(C1)C(=O)C2=NOC(=C2)C3=CC=CC=C3</smiles> is (5-phenyl-3-isoxazolyl)-(1-pyrrolidinyl)methanone. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C(CC[NH+](CCC[NH3+])CCC[NH3+])C[NH2+]CCC[NH3+]</smiles> is an organic cation obtained by protonation of the five amino groups of N(4)-aminopropylspermine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermine.


The molecule <smiles>CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C</smiles> is a diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-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 diamino-1,3,5-triazine and a chloro-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.


The molecule <smiles>CN(C)c1ccc(cc1)N=Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1</smiles> <smiles>CN(C)c1ccc(cc1)N=Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1</smiles> is A glycoside comprising beta-lactose having a p-(p-dimethylaminophenylazo)phenyl group at the 1-position. It has the role of dye . It is also related to or classified as glycoside  . It is also related to or classified as monoazo compound , disaccharide derivative .


The molecule <smiles>C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2</smiles> is an N-alkylpiperazine that is butane which is substituted by a 3,5-dioxopiperazin-1-yl group at positions 2 and 3. The meso isomer. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer and an antineoplastic agent.


The molecule <smiles>O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4Br)=N/O)cc(Br)c3O)c(Br)c2</smiles> <smiles>O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4Br)=N/O)cc(Br)c3O)c(Br)c2</smiles> is bastadin 6. It has the role of metabolite . It has the role of calcium channel modulator . It is also related to or classified as ketoxime  . It is also related to or classified as lactam  .  It is also related to or classified as organobromine compound  .  It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , cyclic ether .


The molecule <smiles>CCCC(=O)C1=C([C@@H](OC1=O)CC(=O)OC)O</smiles> is the methyl ester of carlosic acid. It is a butenolide, a methyl ester, an enol, a ketone and a tetronic acid derivative. It derives from a carlosic acid.


The molecule <smiles>CC1=C(C(=O)CO1)O</smiles> is a member of the class of furans that is 5-methyl-2,3-dihydrofuran with a hydroxy group at position 4 and a keto group at position 3. It has a role as a metabolite. It is a member of furans, an enol and a cyclic ketone. It derives from a 5-methyl-2,3-dihydrofuran.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C\C=C/C=C/CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C\C=C/C=C/CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3Z,5E)-dodecadienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+][C@H](CS)C(O)=O</smiles> <smiles>[NH3+][C@H](CS)C(O)=O</smiles> is the D-enantiomer of cysteinium. It has the role of fundamental metabolite . It is a conjugate acid of D-cysteine . It is a conjugate acid of D-cysteine zwitterion . It is also related to or classified as cysteinium  .


The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-40448. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC</smiles> <smiles>CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC</smiles> is 2-[(2R,4aR,12aS)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)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)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is 1-cyclohexyl-3-[(4R,7R,8S)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a 4-methyl-2-oxopentanoic acid.


The molecule <smiles>O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4)=N/O)cc(Br)c3O)c(Br)c2</smiles> <smiles>O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4)=N/O)cc(Br)c3O)c(Br)c2</smiles> is A macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has the role of metabolite . It has the role of calcium channel modulator . It is also related to or classified as ketoxime  . It is also related to or classified as lactam  .  It is also related to or classified as organobromine compound  .  It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , cyclic ether .


The molecule <smiles>[H][C@@]1(N\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O</smiles> <smiles>[H][C@@]1(N\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O</smiles> is A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC1=C2C(=O)N[C@H](C3=NC(=CO3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C</smiles> is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.


The molecule <smiles>COC1=CC(=NC(=C1)C2=CC=CC=N2)/C=N/O</smiles> is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is an aldoxime, an aromatic ether, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate It is an organophosphate oxoanion and a polyanionic polymer.


The molecule <smiles>CCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4</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 a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from a propionic acid and an egonol. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)N[C@H](C)C5=CC=CC=C5)N(C3=O)C</smiles> <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)N[C@H](C)C5=CC=CC=C5)N(C3=O)C</smiles> is N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>[H][C@@]1(N\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O</smiles> <smiles>[H][C@@]1(N\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O</smiles> is A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has the role of oxidized luciferins . It is a conjugate acid of oxidized dinoflagellate luciferin(2-) . It is also related to or classified as oxo dicarboxylic acid , amino dicarboxylic acid , bilenes , non-proteinogenic L-alpha-amino 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]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino tetrasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine and alpha-D-galactose residues joined in sequence with (1->2)-, (1->3)- and (1->3)-linkages, respectively. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp.


The molecule <smiles>CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> <smiles>CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2R,3R,4S)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl</smiles> is an aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ketone, a sulfone, a member of cyclohexanones and a beta-triketone.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,9E,13Z,16Z,19Z-docosahexaenoic acid with the hydroxy group located at position 11. It has a role as a metabolite.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)[O-]</smiles> is a triacontatetraenoate that is the conjugate base of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid.


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)O)/C)/C)/C)C</smiles> is a carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is dianion of UDP-N-acetyl-alpha-D-glucosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as UDP-monosaccharide(2-)  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazaquin. It is a conjugate base of a (R)-imazaquin. It is an enantiomer of a (S)-imazaquin(1-).


The molecule <smiles>C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4-[(7-phenyl-3-sulfobenzo[a]phenazin-5-ylidene)amino]benzene-1,3-disulfonic acid. It is a conjugate base of an azocarmine B free acid.


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C3C[C@H](C([C@@H](C3)O)CCCO)O)C</smiles> is a vitamin D that is 19-norcalcitriol carring an additional 3-hydroxypropyl substituent at position 2. A synthetic analogue of vitamin D, it exhibits anticancer properties. It has a role as an antineoplastic agent and an angiogenesis modulating agent. It is a tetrol, an olefinic compound, a vitamin D and a seco-cholestane.


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(4-methylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)C[C@@H]4[C@@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


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


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is 17alpha,21-dihydroxypregnenolone. It has the role of mouse metabolite . Its functional parent is pregnenolone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 21-hydroxy steroid .


The molecule <smiles>CCCCOC(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl</smiles> <smiles>CCCCOC(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl</smiles> is an oxaspiro compound that is 1-oxaspiro[4.5]dec-3-en-2-one substituted by 2,4-dichlorophenyl and (butoxycarbonyl)oxy groups at positions 3 and 4, respectively. It is an acaricide from Zhejiang Udragon Bioscience. It is also related to or classified as dichlorobenzene  . It is also related to or classified as oxaspiro compound , organochlorine acaricide , carbonate ester .


The molecule <smiles>CCCCCOC(=O)CC</smiles> is a propanoate ester of pentan-1-ol. It has a role as a fungal metabolite. It derives from a pentan-1-ol.


The molecule <smiles>O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4cc(Br)c(O)c(Oc5ccc(CCNC1=O)cc5Br)c4)=N/O)cc(Br)c3O)c(Br)c2</smiles> <smiles>O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4cc(Br)c(O)c(Oc5ccc(CCNC1=O)cc5Br)c4)=N/O)cc(Br)c3O)c(Br)c2</smiles> is A macrocyclic lactam with oximo amide groups having a -E,E configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has the role of metabolite . It has the role of calcium channel modulator . It is also related to or classified as ketoxime  . It is also related to or classified as lactam  .  It is also related to or classified as organobromine compound  .  It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , cyclic ether .


The molecule <smiles>[H][C@@]1(N\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O</smiles> <smiles>[H][C@@]1(N\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O</smiles> is A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O</smiles> is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease It has a role as a prodrug, a hapten, a neurotoxin, an antiparkinson drug, a dopaminergic agent, an antidyskinesia agent, an allelochemical, a plant growth retardant, a human metabolite, a mouse metabolite and a plant metabolite. It is a dopa, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-dopa(1-). It is an enantiomer of a D-dopa. It is a tautomer of a L-dopa zwitterion.


The molecule <smiles>C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C(C=CC(=C2)/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O</smiles> is a polyketide that is (all-E)-7-(3-amino-4-hydroxyphenyl)hepta-2,4,6-trienoic acid in which the amino group has been acylated by an (all-E)-7-cyclohexylhepta-2,4,6-trienoyl group and in which the carboxy group has undergone formal condensation with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. Protoasukamycin is an intermediate in the biosynthesis of asukamycin. It has a role as a bacterial metabolite. It is an enamide, a polyketide, a member of phenols, a cyclic ketone, an enol, an enone and a secondary carboxamide.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)O</smiles> is a docosenoic acid having a cis- double bond at C-13. It is found particularly in brassicas - it is a major component of mustard and rapeseed oils and is produced by broccoli, Brussels sprouts, kale, and wallflowers. It is a conjugate acid of an erucate.


The molecule <smiles>C[C@H](CCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (2E)-tridec-2-enoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>CC(C)NC(=S)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Cl)=CC(Cl)=C1</smiles> <smiles>CC(C)NC(=S)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Cl)=CC(Cl)=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-3,5-dichloro-N-(propan-2-yl)benzenecarbothioamide. It is an insecticide from Zhejiang Udragon Bioscience. It is also related to or classified as secondary carboxamide  . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as organobromine compound  . It is also related to or classified as monochloropyridine  . It is also related to or classified as pyrazole insecticide .


The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin D3. It is a conjugate acid of a tetracenomycin D3(2-).


The molecule <smiles>CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3</smiles> is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has a role as an anti-inflammatory drug, a uricosuric drug and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of benzothiazoles, a member of pyridines, a secondary amino compound and an organic hydroxy compound.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12CC(=O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12CC(=O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> is 8-O-demethyloxomaritidine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A 3-demethylubiquinol in which the polyprenyl chain contains 8 prenyl units. It is also related to or classified as 3-demethylubiquinol  .


The molecule <smiles>C(CCCCCCCCCO)CCCCCCCC/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is 21-hydroxyhenicosanoic acid that has been dehydrogenated to introduce a trans double bond at the 2-3 position. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17beta-estradiol. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an androstane.


The molecule <smiles>C1=CN=C(NC1=O)N</smiles> is an aminopyrimidine in which the pyrimidine ring bears amino and hydroxy substituents at positions 2 and 4, respectively. It is a pyrimidone, an aminopyrimidine and a pyrimidine nucleobase.


The molecule <smiles>COC1=CC(=C(C=C1)CCCC2=CC(=C(C=C2)O)OC)O</smiles> is a monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of Combretum griffithii, it exhibits anticancer activity. It has a role as a metabolite, an antimycobacterial drug, an antineoplastic agent and a plant metabolite.


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C</smiles> is N-[(4S,7R,8S)-5-[1,3-benzodioxol-5-yl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CN=C2C(=O)NC(=O)N=C2N1CCCCCO</smiles> is a pteridine that is lumazine substituted with a 5-hydroxypentyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO</smiles> is conjugate base of 5(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 5(S)-HPETE.


The molecule <smiles>C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NC2=CC=CC=C2N</smiles> is a dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It derives from a suberic acid.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13</smiles> is galanthamine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]1(N\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O</smiles> <smiles>[H][C@@]1(N\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O</smiles> is A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has the role of luciferin . It is a conjugate acid of dinoflagellate luciferin(1-) . It is also related to or classified as oxo dicarboxylic acid , amino dicarboxylic acid , bilenes , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@H](C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC(=O)[C@@H](C)O)NC(=O)C)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)CO)NC(=O)C)O</smiles> is an amino tetrasaccharide consisting of 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, 2-acetamido-beta-D-glucopyranosyl, 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, and 2-acetamido-beta-D-glucopyranosyl residues joined together in sequence by (1->4) glycosidic linkages. NB The SNFG depiction of this compound by GlyTouCan depicts N-acetylmuramic acid groups instead of the 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl groups shown in both the SID (submitted by GlyTouCan) and CID entries in PubChem. It is not clear which compound is intended. It is an amino tetrasaccharide and a member of acetamides.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O</smiles> is an amino tetrasaccharide comprising a 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence.


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(CC[C@H](C3(C)C)O)C</smiles> is a diterpenoid that is the 3alpha-hydroxy-11-oxo derivative of ent-cassa-12,15-diene. It is a diterpenoid, an enone and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.


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


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](OC(C)=O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](OC(C)=O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12</smiles> is 1-O-acetylbulbisine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC4=CC=CC=C43)C5=CC=CC=C5.[Cl-]</smiles> is an organic chloride salt having tetrazolium violet(1+) as the counterion. It has a role as a dye, an apoptosis inducer and an antineoplastic agent. It contains a tetrazolium violet(1+).


The molecule <smiles>[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COP(O)(O)=O</smiles> <smiles>[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COP(O)(O)=O</smiles> is an aldonolactone phosphate that is the 6-phosphate ester of L-ascorbic acid. Its functional parent is L-ascorbic acid . It is a conjugate acid of L-ascorbate 6-phosphate(3-) . It is also related to or classified as aldonolactone phosphate .


The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a HPETE anion that is the conjugate base of 15-HPETE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 15-HPETE.


The molecule <smiles>CCCCCCCCCCCC/C=C/CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OCC(CO)O</smiles> is a phosphatidylglycerol (18:3/16:1) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol 18:3/16:1 and a L-alpha-phosphatidylglycerol.


The molecule <smiles>COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is the glucuronide-conjugated form of the phytoestrogen glycitein. It is a 7-hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone, a beta-D-glucosiduronic acid and a monosaccharide derivative. It derives from a glycitein.


The molecule <smiles>C1=CC(=CC2=[NH+]C3=C(C=CC(=C3)N)C=C21)[NH3+]</smiles> is an acridinium ion resulting from the protonation of the endocyclic nitrogen and one of the amino groups of 3,6-diaminoacridine. It is a conjugate acid of a 3,6-diaminoacridine(1+).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O)O</smiles> is a monoacyl alpha,alpha-trehalose in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It has a role as a bacterial metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapic. It is a conjugate base of a (R)-imazapic. It is an enantiomer of a (S)-imazapic(1-).


The molecule <smiles>C1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)O)O</smiles> is a biflavonoid isolated from Garcinia buchananii and has been shown to exhibit antioxidant activity. It has a role as an antioxidant. It is a biflavonoid, a member of dihydroflavonols and a secondary alpha-hydroxy ketone.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)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)CC3=CC=CC=C3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-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>C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4'-(trifluoromethyl)biphenyl-2-carboxylic acid with the primary amino group of 9-[4-(4-aminopiperidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide. Used (as its mesylate salt) as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It is a member of piperidines, a member of fluorenes, a member of benzamides and a member of (trifluoromethyl)benzenes. It is a conjugate base of a lomitapide(1+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide consisting of two sialyl, one galactose and one glucose residue (at the reducing end) connected by sequential alpha-(2->8)-, alpha-(2->3)- and beta-(1->4)-linkages.


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](OC(C)=O)[C@H](O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](OC(C)=O)[C@H](O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12</smiles> is 2-O-acetylbulbisine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C</smiles> <smiles>C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C</smiles> is A carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5  (the 3R,4aS,5R- diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3. It is a conjugate base of a dihydrostreptomycin 3'alpha,6-bisphosphate.


The molecule <smiles>N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)O)=O)C)CC</smiles> <smiles>N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)O)=O)C)CC</smiles> is A member of the class of 4-pyridones that is N-ethyl-4-pyridone that is substituted at positions 2, 3, and 6 by p-chlorophenyl, carboxy, and methyl groups, respectively. It is used (particularly as its potassium salt, known as karetazan-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has the role of chemical hybridisation agent . It is a conjugate acid of karetazan(1-) . It is also related to or classified as 4-pyridones , monocarboxylic acid , biaryl , monochlorobenzenes .


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)CCCCCCCCCCCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 15-hydroxypentadecanoyl-CoA; major species at pH 7.3. It is an omega-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 15-hydroxypentadecanoyl-CoA.


The molecule <smiles>CC/C=C(\\C)/C(C#C)OC(=O)[C@@H]1C(C1(C)C)C=C(C)C</smiles> is a terminal acetylenic compound and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid.


The molecule <smiles>N[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>N[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O</smiles> is 4-amino-4-deoxy-alpha-L-arabinopyranose. Its functional parent is alpha-L-arabinopyranose . It is also related to or classified as 4-amino-4-deoxy-L-arabinopyranose  .


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)C(=O)NC(C)C</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)C(=O)NC(C)C</smiles> is (5S,6S,9R)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4C</smiles> is an acetate ester and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a 17-O-acetylajmalinium.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6S,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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O</smiles> is a second-generation cephalosporin antibiotic having N(1)-methyltetrazol-5-ylthiomethyl, {[(cyanomethyl)sulfanyl]acetyl}amino and methoxy side-groups at positions 3, 7beta and 7alpha respectively of the parent cephem bicyclic structure. It has a role as an antibacterial drug. It is a conjugate acid of a cefmetazole(1-).


The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](OC(C)=O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](OC(C)=O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> is 3-O-acetyl-8-O-demethylmaritidine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)[C@@H](C(=O)O)N</smiles> is a 2-amino-3-oxobutanoic acid and a non-proteinogenic L-alpha-amino acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid zwitterion.


The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O)O</smiles> is a DiHETE that consists of 6E,8Z,11Z,13E-icosatetraenoic acid having the two hydroxy groups located at positions 5 and 15. It has a role as a metabolite. It derives from a 5-HETE.


The molecule <smiles>[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)COP([O-])([O-])=O</smiles> <smiles>[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion formed from L-ascorbic acid 6-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; principal species at pH 7.3. It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O</smiles> is a glycosyloxyflavone that is apigenin substituted kaempferol in which the hydroxyl hydrogen at position 3 is replaced by a beta-D-xylosyl residue It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-xyloside(1-).


The molecule <smiles>CCOC(=O)C1=CC(=C(C(=C1)O)O)O</smiles> is a gallate ester obtained by the formal condensation of gallic acid with ethanol. It has a role as a plant metabolite.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+]</smiles> is the leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It has a role as a human metabolite. It is a dicarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene E4.


The molecule <smiles>CCCCCCC(CCOC(=O)C)O</smiles> is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with 1-hydroxy group of nonane-1,3-diol. It is a secondary alcohol and an acetate ester.


The molecule <smiles>C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of threo-3-methyl-L-aspartic acid. It is a conjugate acid of threo-3-methyl-L-aspartate(2-) . It is also related to or classified as alpha-amino-acid anion .


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


The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C(=O)O)(C)C)C)C</smiles> is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an acetate ester and a monocarboxylic acid. It derives from a friedelin.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z)-icosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-).


The molecule <smiles>OC(=O)C(F)(F)F.CC(=O)O[C@H]1CC[C@@]2(O)N3CC[C@]2([C@H]1O)c1cc2OCOc2cc1C3</smiles> <smiles>OC(=O)C(F)(F)F.CC(=O)O[C@H]1CC[C@@]2(O)N3CC[C@]2([C@H]1O)c1cc2OCOc2cc1C3</smiles> is 2-O-acetylcrinamabine Trifluoroacetic acid. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]C(=O)CNC(=O)[C@@H]1CCC[NH2+]1</smiles> <smiles>[O-]C(=O)CNC(=O)[C@@H]1CCC[NH2+]1</smiles> is the zwitterion of L-prolinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of proline. Major microspecies at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C1[C@H]([C@H]([C@@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosylarabinose consisting of D-arabinose having a beta-D-galactosyl residue at the 3-position. It is a tautomer of a 3-O-beta-D-galactopyranosyl-D-arabinose.


The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)OC(=O)C)(C(=O)OC)O)[H]</smiles> <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)OC(=O)C)(C(=O)OC)O)[H]</smiles> is A vinca alkaloid cation that is the conjugate acid of vindoline; major species at pH 7.3. It is a conjugate acid of vindoline . It is also related to or classified as vinca alkaloid cation .


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H](CO)[C@@H](C6=C(C(=CC=C6)O)OC)O)OC</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a furofuran, a primary alcohol, a secondary alcohol and a dimethoxybenzene.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide in which the purine nucleobase is specified as guanidine. It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a guanyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It is a conjugate acid of a 3',5'-cyclic GMP(1-).


The molecule <smiles>[O-]C(=O)[C@H](CC([O-])=O)C</smiles> <smiles>[O-]C(=O)[C@H](CC([O-])=O)C</smiles> is the dicarboxylate anion of (S)-methylsuccinic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](CC(=O)O)O</smiles> is a 3-hydroxyoctadecanoic acid in which the chiral centre has S configuration. It is an enantiomer of a (R)-3-hydroxyoctadecanoic acid.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, L-alanine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamic acid and a L-tryptophan.


The molecule <smiles>C[C@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> <smiles>C[C@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> is A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1R,2R-configuration. It is also related to or classified as 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide  .


The molecule <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)F</smiles> <smiles>C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)F</smiles> is 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CC(C(=O)C(=O)[O-])C(=O)[O-]</smiles> is dianion arising from deprotonation of both carboxylic acid groups of 2-methyl-3-oxosuccinic acid. It is a conjugate base of a 2-methyl-3-oxosuccinic acid.


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


The molecule <smiles>C(CCCCCC(=O)O)CCCCC=O</smiles> is an omega-oxo fatty acid that is dodecanoic acid carrying an oxo group at position 12. It is an omega-oxo fatty acid, an oxo monocarboxylic acid, a medium-chain fatty acid and an aldehydic acid. It derives from a dodecanoic acid. It is a conjugate acid of a 12-oxododecanoate.