The molecule <smiles>C12=C(C=C(C=C1C(=CC=C2NC(C3=CC=C(C(NC(C=4C=CC=C(NC(NC5=CC=CC(C(NC=6C(=CC=C(C(NC=7C8=C(C=C(C=C8C(=CC7)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=O)C6)C)=O)=C5)=O)C4)=O)=C3)C)=O)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O</smiles> <smiles>C12=C(C=C(C=C1C(=CC=C2NC(C3=CC=C(C(NC(C=4C=CC=C(NC(NC5=CC=CC(C(NC=6C(=CC=C(C(NC=7C8=C(C=C(C=C8C(=CC7)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=O)C6)C)=O)=C5)=O)C4)=O)=C3)C)=O)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O</smiles> is A member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years. It has the role of antinematodal drug . It has the role of antineoplastic agent . It has the role of trypanocidal drug . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of GABA-gated chloride channel antagonist . It has the role of angiogenesis inhibitor . It has the role of GABA antagonist . It has the role of ryanodine receptor agonist . It has the role of apoptosis inhibitor . It has the role of purinergic receptor P2 antagonist . Its functional parent is naphthalene-1,3,5-trisulfonic acid . It is a conjugate acid of suramin(6-) .  It is also related to or classified as secondary carboxamide  . It is also related to or classified as phenylureas , naphthalenesulfonic acid .


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


The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCC(=O)O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as glutaroyl. It has a role as a human metabolite. It derives from a glutaric acid.


The molecule <smiles>CC1=CC(=C(CO)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)[O-])O)O</smiles> <smiles>CC1=CC(=C(CO)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)[O-])O)O</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a 7alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt having 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate as the counterion. It has a role as an iron chelator. It contains a 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate.


The molecule <smiles>[N+]1(=C2C(=NC3=C1C=C(C=C3)N)C=CC(=C2)N)C4=CC=CC=C4</smiles> <smiles>[N+]1(=C2C(=NC3=C1C=C(C=C3)N)C=CC(=C2)N)C4=CC=CC=C4</smiles> is an organic cation that is 5-phenylphenazin-5-ium substituted by amino groups at positions 3 and 7. The chloride salt is the histological dye 'phenosafranine'. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic cation , phenazines .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)N[C@@H](Cc2ccccc2)C(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)N[C@@H](Cc2ccccc2)C(O)=O)[C@@H](O)[C@H]1O</smiles> is N-adenylyl-L-phenylalanine. It is a conjugate acid of N-adenylyl-L-phenylalanate(2-) . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)O</smiles> is the straight-chain keto form of L-tagatose. It has a role as a bacterial xenobiotic metabolite. It is an enantiomer of a keto-D-tagatose.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiobiosyl group. It has a role as a Brassica napus metabolite. It is a quercetin O-glycoside, a disaccharide derivative and a tetrahydroxyflavone. It derives from a gentiobiose.


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(CCO)SC[C@@H](C(=O)O)N</smiles> is a cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat. It has a role as a pheromone. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> is [(8R,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is (KDO)4-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)4-lipid IVA.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H](CO)O)O)O</smiles> is a CDP-glycerol in which the 2-postion of the glycerol portion has R-configuration. It is a conjugate acid of a (2R)-CDP-glycerol(2-).


The molecule <smiles>C1CCC(CC1)(CC(=O)O)CN</smiles> is a gamma-amino acid that is cyclohexane substituted at position 1 by aminomethyl and carboxymethyl groups. Used for treatment of neuropathic pain and restless legs syndrome. It has a role as an anticonvulsant, a calcium channel blocker, an environmental contaminant and a xenobiotic. It derives from a gamma-aminobutyric acid.


The molecule <smiles>[O-]C(=O)CC(\C=C\C(=O)C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(\C=C\C(=O)C([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is (6R,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=C(C=C(C=C1)C(C(CO)O)O)OC</smiles> is a trial that is glycerol substituted by a 3,4-dimethoxyphenyl group at position 1. It is a dimethoxybenzene and a triol. It derives from a glycerol.


The molecule <smiles>[NH3+]CCCCNC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCCCNC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is conjugate acid of gamma-L-glutamylputrescine. It is a conjugate acid of gamma-L-glutamylputrescine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-37444. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O</smiles> is the neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). It has a role as a fundamental metabolite. It is a conjugate acid of a dTMP(-). It is an enantiomer of a 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine.


The molecule <smiles>CC1=CC(=C(C=O)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)[O-])O)O</smiles> <smiles>CC1=CC(=C(C=O)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)[O-])O)O</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is the 12S-isomer of leukotriene B4. It has a role as a metabolite. It is a dihydroxy monocarboxylic acid, a hydroxy fatty acid, a leukotriene, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid.


The molecule <smiles>C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@]5([C@@H]([C@@H]3[C@@H]6[C@@](O6)([C@H]([C@@]2(C1=O)O)O)C)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C</smiles> is a diterpenoid, a benzoate ester, an epoxide, an organic heterohexacyclic compound, a tertiary alpha-hydroxy ketone and a beta-hydroxy ketone. It has a role as a metabolite.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)C)O)O)O</smiles> is a branched trisaccharide that is 2-acetamido-beta-D-quinovose (= 2-acetamido-2,6-dideoxy-beta-D-glucopyranose) which has been glycosylated at positions 3 and 4 by beta-D-galactopyranosyl and alpha-L-fucopyranosyl (= 6-deoxy-alpha-L-galactopyranosyl) groups, respectively.


The molecule <smiles>P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(NC4=C(C=CC=C4)C(O)=O)(=O)O</smiles> <smiles>P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(NC4=C(C=CC=C4)C(O)=O)(=O)O</smiles> is N-adenylylanthranilic acid. Its functional parent is anthranilic acid . It is a conjugate acid of N-adenylylanthranilate . It is also related to or classified as organic phosphoramidate .


The molecule <smiles>CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O</smiles> is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester and a hemiaminal. It has a role as an antihypertensive agent, a vasodilator agent and a metabolite. It derives from an eburnamenine.


The molecule <smiles>[NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)[O-]</smiles> <smiles>[NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is spermidine(3+) . It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>CC/C=C\\CO</smiles> is a 2-penten-1-ol in which the double bond has (Z)-configuration. It is a volatile compound found in green tea, virgin olive oil, and broccoli. It is also used as a fragrance ingredient cosmetics, shampoos and soaps as well as in non-cosmetic products such as household cleaners and detergents. It has a role as a human metabolite, a fragrance, a plant metabolite, an insect attractant, a flavouring agent and a mammalian metabolite. It is a 2-penten-1-ol and a volatile organic compound.


The molecule <smiles>C#C</smiles> <smiles>C#C</smiles> is acetylene.  It is also related to or classified as alkyne  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as gas molecular entity .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Nd]</smiles> <smiles>[Nd]</smiles> is neodymium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>C[C@@H](C[C@H](C(=O)[O-])N)N</smiles> is a 2,4-diaminopentanoate that is the conjugate base of (2R,4S)-2,4-diaminopentanoic acid. It is a conjugate base of a (2R,4S)-2,4-diaminopentanoic acid.


The molecule <smiles>CC1=CC(=C(C)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)[O-])O)O</smiles> <smiles>CC1=CC(=C(C)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)[O-])O)O</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite . It is also related to or classified as benzoate ester .


The molecule <smiles>CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-37448. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C([O-])=O</smiles> is A acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. It is also related to or classified as 3-carboxy-3-hydroxypropanoyl-CoA(5-)  .


The molecule <smiles>CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is lupane having a 3beta-hydroxy and 28-carboxy substituents. Isolated from the leaves of Syzygium claviflorum, it exhibits anti-HIV and antileishmanial activity. It has a role as a metabolite, an anti-HIV agent, an antileishmanial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of a lupane.


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC</smiles> is a monohydroxyflavone that is 5-hydroxyflavone which is substituted by methoxy groups at positions 3,3',4' and 7. It has a role as a plant metabolite. It is a tetramethoxyflavone, a member of 3'-methoxyflavones and a monohydroxyflavone. It is a conjugate acid of a 5-hydroxy-3,3',4',7-tetramethoxyflavone(1-).


The molecule <smiles>C1[C@H]([NH2+]CC1O)C(=O)[O-]</smiles> is the amino acid zwitterion formed from 4-hydroxy-L-proline. It is the major microspecies present at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 4-hydroxy-L-proline.


The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O.O.O</smiles> is the dihydrate form of enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor that is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It contains an enalaprilat (anhydrous).


The molecule <smiles>C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of human metabolite . It is also related to or classified as short-chain (R)-3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as (R)-3-hydroxyacyl-CoA(4-)  .


The molecule <smiles>[Ce]</smiles> <smiles>[Ce]</smiles> is cerium. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC</smiles> is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 3' and 5' have been replaced by methoxy groups. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a myricetin.


The molecule <smiles>[H][C@@]12OC[C@@](N)(C(O)=O)[C@]1([H])[C@H]2C(O)=O</smiles> <smiles>[H][C@@]12OC[C@@](N)(C(O)=O)[C@]1([H])[C@H]2C(O)=O</smiles> is an organic heterobicyclic compound that is (1R,5S)-2-oxabicyclo[3.1.0]hexane carrying amino, carboxy, and carboxy groups at positions 4R, 4R and 6R, respectively. It is a potent agonist of group II metabotropic glutamate receptors mGluR2 and mGluR3 (EC50 = 2.69 nM and 4.48 nM, respectively) that exhibits antipsychotic-like action in animal models of schizophrenia. It has the role of anxiolytic drug . It has the role of antipsychotic agent . It has the role of metabotropic glutamate receptor agonist . It has the role of neuroprotective agent . It is also related to or classified as organic heterobicyclic compound , bridged compound , amino dicarboxylic acid .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cncc1NC([O-])=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cncc1NC([O-])=O</smiles> is trianion of 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole arising from deprotonation of phosphate and carbamic acid functions. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>S(=O)(=O)(NC=O)C1=C(NC=2C=C(C=CC2)C(F)(F)F)C=CN=C1</smiles> <smiles>S(=O)(=O)(NC=O)C1=C(NC=2C=C(C=CC2)C(F)(F)F)C=CN=C1</smiles> is Formamide, N-((4-((3-(trifluoromethyl)phenyl)amino)-3-pyridinyl)sulfonyl)-.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having tetradecanoyl (myristoyl) as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and a tetradecanoate ester.


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisolone in which a double bond is introduced at position 6. It is a metabolite of prednisolone found in human urine. It has the role of human urinary metabolite . Its functional parent is prednisolone . 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 11beta-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>OC(=O)c1ccc(O)cc1NC(=O)c1ccccc1</smiles> <smiles>OC(=O)c1ccc(O)cc1NC(=O)c1ccccc1</smiles> is the N-benzoyl-4-hydroxy derivative of anthranilic acid. Its functional parent is anthranilic acid . It is a conjugate acid of N-benzoyl-4-hydroxyanthranilate . It is also related to or classified as amidobenzoic acid .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6S,7S,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC\C=C/CC(O)CCCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/CC(O)CCCCCCCCC(O)=O</smiles> is an octadecenoic acid that is (12Z)-octadec-12-enoic acid substituted by a hydroxy group at position 10. It is a metabolite of linoleic acid produced by the gut lactic acid bacterium Lactobacillus plantarum. It has the role of antifungal agent . It has the role of anti-inflammatory agent . It has the role of bacterial metabolite . It is a conjugate acid of (12Z)-10-hydroxyoctadec-12-enoate . It is also related to or classified as hydroxy monounsaturated fatty acid , octadecenoic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA(4-).


The molecule <smiles>C(CC(C(=O)O)O)CC(=O)O</smiles> is an adipic acid derivative having a 2-hydroxy substituent. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxyadipate(2-).


The molecule <smiles>O=C(CCCCCCCCC(O)=O)C/C=C\CCCCC</smiles> <smiles>O=C(CCCCCCCCC(O)=O)C/C=C\CCCCC</smiles> is 10-oxo-12(Z)-octadecenoic acid. It is also related to or classified as octadecenoic acid , oxo monocarboxylic acid .


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCC(C)O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCC(C)O</smiles> is A leukotriene anion that is the conjugate base of 19-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as leukotriene anion .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 16-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 16-epiestriol 3-O-(beta-D-glucuronide).


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O</smiles> is a trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7. It has a role as an antioxidant, a hormone antagonist, a prostaglandin antagonist, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a radical scavenger, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an anti-inflammatory agent and a plant metabolite. It is a conjugate acid of a baicalein(1-).


The molecule <smiles>C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6</smiles> is a furofuran that is cis-tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 6-hydroxy-1,3-benzodioxol-5-yl group at position 1S and a 1,3-benzodioxol-5-yl group at position 4S. It is metabolite found in sesame seeds. It has a role as a plant metabolite and an antioxidant. It is a member of benzodioxoles, a furofuran and an organic hydroxy compound.


The molecule <smiles>C[NH2+]CC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1</smiles> <smiles>C[NH2+]CC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1</smiles> is A secondary ammonium ion resulting from the protonation of the secondary amino group of mefuparib. The major species at pH 7.3. It is a conjugate acid of mefuparib . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.Cl.[Cl-]</smiles> is a hydrochloride obtained by combining oxythiamine chloride with one molar equivalent of hydrochloric acid. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine chloride.


The molecule <smiles>IC1=CC(C[C@H]([NH3+])C([O-])=O)=CC=C1OC2=CC=C(O)C=C2</smiles> <smiles>IC1=CC(C[C@H]([NH3+])C([O-])=O)=CC=C1OC2=CC=C(O)C=C2</smiles> is major microspecies at pH 7.3. Its functional parent is 3,5-diiodo-L-thyronine zwitterion . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H](C5=C4C(=O)C[C@@H](C5)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 6alpha-hydroxy steroid, a 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(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 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a phosphatidic acid 40:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CCCC(C)CCCC(C)CCCC(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe+3]</smiles> is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups of ferriheme a3. Major structure at pH 7.3. It is a conjugate base of a ferriheme a3.


The molecule <smiles>C(C(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O)O</smiles> is a ketoaldonic acid and a hexonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 5-dehydro-D-gluconate. It is an enantiomer of a 5-dehydro-L-gluconic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10R)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)C(=O)O</smiles> is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.


The molecule <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclohexyl-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[NH3+]CCC\C=[NH+]\CCC[NH3+]</smiles> <smiles>[NH3+]CCC\C=[NH+]\CCC[NH3+]</smiles> is trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It has the role of human metabolite . It is a conjugate acid of N-[(E)-4-aminobutylidene]propane-1,3-diamine . It is also related to or classified as ammonium ion derivative , iminium ion .


The molecule <smiles>COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1</smiles> <smiles>COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1</smiles> is A methoxybenzoate that it is obtained by removal of a proton from the carboxylic acid group of N-benzoyl-4-methoxyanthranilate. Its functional parent is anthranilate . It is also related to or classified as methoxybenzoate , amidobenzoate .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)[O-]</smiles> is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of a [des-Phe(8), des-Arg(9)]-bradykinin.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]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]-1-methyl-3-phenylurea. 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)O)O)O)[C@@H]([C@@H](CCCCC)O)O</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of cerotic acid with the amino group of (2S,3S,4R)-2-aminononane-1,3,4-triol and in which the primary hydroxy group of the resulting product has been converted to the corresponding alpha-D-galactopyranoside. It is a fatty amide, an alpha-D-galactoside and a monosaccharide derivative. It derives from a hexacosanoic acid.


The molecule <smiles>CC(=O)SCCCO</smiles> <smiles>CC(=O)SCCCO</smiles> is A thioester that is ethanethioic S-acid in which the thiol group is substituted by a (3-hydroxypropyl)sulfanediyl group. It has the role of plant metabolite . Its functional parent is ethanethioic S-acid . It is also related to or classified as primary alcohol  . It is also related to or classified as thioester  .


The molecule <smiles>CCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa. It has a role as a plant metabolite and a volatile oil component.


The molecule <smiles>CC(=O)NCCCCCN</smiles> is an N-substituted cadaverine that is cadaverine in which one of the amino groups has been converted to the corresponding acetamide. It has a role as a human metabolite. It is a secondary carboxamide, a primary amino compound, a member of acetamides and a N-substituted cadaverine. It derives from a cadaverine. It is a conjugate base of a N-acetylcadaverine(1+).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9R,10S)-12-[(2R)-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]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O</smiles> is pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 21-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 21-hydroxyhenicosanoic acid. It is a conjugate acid of an oscr#38(1-).


The molecule <smiles>CC1=C(C=CC(=C1)Cl)O</smiles> is a member of the class of phenols that is o-cresol in which the hydrogen para to the hydroxy group is replaced by a chlorine. It is a member of phenols and a member of monochlorobenzenes. It derives from an o-cresol.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->3) and (1->6). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO</smiles> is LSM-37471. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=CC(=O)O</smiles> is a alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. It has a role as a metabolite. It is a conjugate acid of an acrylate.


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O</smiles> is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted into the corresponding beta-D-glucopyranoside, the 2-hydroxy group of which has been converted to its beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside and a beta-D-glucoside. It derives from a beta-D-apiose and a homoeriodictyol.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O</smiles> is conjugate base of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is also related to or classified as bile acid anion .


The molecule <smiles>CCC=C</smiles> <smiles>CCC=C</smiles> is A butene with unsaturation at position 1. It is also related to or classified as butene  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of estrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estrone 3-O-(beta-D-glucuronide).


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.


The molecule <smiles>C(CCC=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 20-oxoarachidonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-oxoarachidonic acid.


The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\C1=C(C)C(CCC([O-])=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)[C@H](C)\C\2=C/C)C(C)=C1CCC([O-])=O</smiles> <smiles>CCC1=C(C)\C(NC1=O)=C\C1=C(C)C(CCC([O-])=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)[C@H](C)\C\2=C/C)C(C)=C1CCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycocyanobilin; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


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]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)CO)CO)NC(=O)C)CO)O)O</smiles> is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of four sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO</smiles> is LSM-37477. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CN(C(=O)NC1=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-(uracil-1-yl)-L-alanine.


The molecule <smiles>C([C@H](C)NC(N)=O)(=O)[O-]</smiles> <smiles>C([C@H](C)NC(N)=O)(=O)[O-]</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-alanine; major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion  .


The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-]</smiles> is a phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a pentachlorophenol.


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,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having propanoyl as the acyl substituent. It has a role as an analgesic, an antirheumatic drug, a cardiotonic drug, a peripheral nervous system drug and a human metabolite. It derives from a propionic acid.


The molecule <smiles>O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A D-galactopyranuronate that has beta configuration at the anomeric centre. It is also related to or classified as D-galactopyranuronate  .


The molecule <smiles>C[C@@H](CC[C@@H](C(=O)O)N)[NH+]=C(N)N</smiles> is the cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine. It is a conjugate acid of a (5S)-5-methyl-L-arginine.


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC</smiles> is A limonoid found in Azadirachta indica. It has the role of pesticide . It has the role of plant metabolite .  It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>CC(C)CNC(=O)\C=C\C=C\CCc1ccc2OCOc2c1</smiles> <smiles>CC(C)CNC(=O)\C=C\C=C\CCc1ccc2OCOc2c1</smiles> is (2E,4E)-N-isobutyl-7-(3,4-methylenedioxyphenyl)-hepta-2,4-dienamide. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>C1CNCC2=C1C=CC(=C2Cl)Cl</smiles> is a 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions. It is a member of isoquinolines and an organochlorine compound.


The molecule <smiles>CSc1nc2ccccc2s1</smiles> <smiles>CSc1nc2ccccc2s1</smiles> is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has the role of aryl hydrocarbon receptor agonist . It has the role of xenobiotic metabolite .  It is also related to or classified as methyl sulfide  . It is also related to or classified as benzothiazoles .


The molecule <smiles>COC(=O)[C@@]1(OC)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13</smiles> <smiles>COC(=O)[C@@]1(OC)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13</smiles> is A limonoid found in Azadirachta indica. It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as methyl ester  . It is also related to or classified as ether  .  It is also related to or classified as acetate ester  . It is also related to or classified as limonoid .


The molecule <smiles>CCCCCCC\C=C\C=C\C(=O)NCC(C)C</smiles> <smiles>CCCCCCC\C=C\C=C\C(=O)NCC(C)C</smiles> is (2E,4E)-N-isobutyl-2,4-dodecadienamide. It has the role of metabolite . It is also related to or classified as fatty amide .


The molecule <smiles>C=C[C@@H]1[C@@H]2C[C@@H](OC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C(=C(\\C(=O)O)/O)/C4=CC=CC=C4</smiles> is a 2-oxo monocarboxylic acid. It has a role as a metabolite. It derives from a pyruvic acid.


The molecule <smiles>CC1=NN(C(C1)(C2=CC=CC=C2)O)C(=O)C3=CC=CC=C3Cl</smiles> <smiles>CC1=NN(C(C1)(C2=CC=CC=C2)O)C(=O)C3=CC=CC=C3Cl</smiles> is (2-chlorophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CO[C@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC</smiles> <smiles>CO[C@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC</smiles> is A limonoid that is the C-23 epimer of vepaol. It has been isolated from Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as limonoid .


The molecule <smiles>O=C(\C=C\CCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(\C=C\CCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,10E)-11-(3,4-methylenedioxyphenyl)-2,10-undecadienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>C[C@H]([C@@H]([C@@H](CC=O)N(C)C)O)O</smiles> is a trideoxyhexose deoxygenated at positions 2, 3 and 6; and carrying a 3-dimethylamino substituent. It is an amino monosaccharide and a trideoxyhexose derivative.


The molecule <smiles>CO[C@@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC</smiles> <smiles>CO[C@@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC</smiles> is A limonoid found in Azadirachta indica. It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as enoate ester  . It is also related to or classified as limonoid .


The molecule <smiles>NC(=O)N1c2ccccc2CC(O)c2ccccc12</smiles> <smiles>NC(=O)N1c2ccccc2CC(O)c2ccccc12</smiles> is A dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a hydroxy function at C-10. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has the role of anticonvulsant . It has the role of sodium channel blocker . It has the role of drug allergen . Its functional parent is carbamazepine . It is also related to or classified as carboxamide  . It is also related to or classified as dibenzoazepine  . It is also related to or classified as ureas .


The molecule <smiles>CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C</smiles> is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties. It has a role as a plant metabolite, an antineoplastic agent, an apoptosis inducer, a dopaminergic agent, a neuroprotective agent, an antihypertensive agent, a gamma-secretase modulator, a vulnerary, an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a PPARalpha agonist, a gastrointestinal drug, a matrix metalloproteinase inhibitor, an antioxidant and a hepatoprotective agent. It is a member of coumarins and a monoterpenoid. It derives from an umbelliferone.


The molecule <smiles>NC1=NC2=C(N=C(C=N2)[C@H](O)[C@H](O)CO)C(=O)N1</smiles> <smiles>NC1=NC2=C(N=C(C=N2)[C@H](O)[C@H](O)CO)C(=O)N1</smiles> is A neopterin that has 1S,2R-configuration. It is also related to or classified as neopterin  .


The molecule <smiles>CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@]4(C)C3=CC(=O)O[C@@]4(O)c3ccoc3)[C@@]2(C)C=CC1=O</smiles> <smiles>CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@]4(C)C3=CC(=O)O[C@@]4(O)c3ccoc3)[C@@]2(C)C=CC1=O</smiles> is A limonoid found in Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>O=C(\C=C\C=C\CCCCCCc1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(\C=C\C=C\CCCCCCc1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,4E)-11-(3,4-methylenedioxyphenyl)-2,4-undecadienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\\C(=O)O)/C)/C</smiles> is a retinoic acid that is all-trans-retinoic acid in which the double bond which is alpha,beta- to the carboxy group is isomerised to Z configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases. It has a role as a keratolytic drug, an antineoplastic agent and a teratogenic agent.


The molecule <smiles>CC1=C2C(=CC(=C1)[N+](=O)[O-])C(C(=O)N2)(N3CCOCC3)O</smiles> <smiles>CC1=C2C(=CC(=C1)[N+](=O)[O-])C(C(=O)N2)(N3CCOCC3)O</smiles> is 3-hydroxy-7-methyl-3-(4-morpholinyl)-5-nitro-1H-indol-2-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is A synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid. It has the role of anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of adrenergic agent . It has the role of prodrug . 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 11-oxo steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@]3(O)c3ccoc3)[C@]12C</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@]3(O)c3ccoc3)[C@]12C</smiles> is A limonoid found in Azadirachta indica. It has the role of plant metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as tertiary alcohol  .    It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>O=C(\C=C\C=C\CC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(\C=C\C=C\CC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,4E,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](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 that is alpha-L-arabinopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a glycosylarabinose and a beta-D-glucoside.


The molecule <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tetracosanoic acid . Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine  . It is also related to or classified as sphingomyelin 41:1  .


The molecule <smiles>CC1(C)[C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]2(C)C=CC1=O</smiles> <smiles>CC1(C)[C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]2(C)C=CC1=O</smiles> is A limonoid that is gedunin in which the acetoxy group at position 7 is replaced by a benzoyloxy group. Isolated from Azadirachta indica, it exhibits cytotoxic activity against HL60 leukemia cells. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is gedunin . It is also related to or classified as delta-lactone  .   It is also related to or classified as epoxide  .    It is also related to or classified as enone  . It is also related to or classified as furans , pentacyclic triterpenoid , benzoate ester , cyclic terpene ketone , limonoid .


The molecule <smiles>O=C(CCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(CCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(8E)-9-(3,4-methylenedioxyphenyl)-8-nonenoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>CC1(C([N+](=C(N1[O])C2=CC=C(C=C2)C(=O)O)[O-])(C)C)C</smiles> is a mmeber of the class of imidazolines and organic radical that is 4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl substituted at position 2 by a 4-carboxyphenyl group. It has a role as a radical scavenger and an apoptosis inhibitor. It is an organic radical, a benzoic acid and a member of imidazolines. It is a conjugate base of a carboxylato-PTIO.


The molecule <smiles>CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]2(C)C=CC1=O</smiles> <smiles>CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]2(C)C=CC1=O</smiles> is A limonoid that is the 7-deacetyl derivative of gedunin. It has been isolated from Azadirachta indica. It has the role of metabolite . It has the role of antimalarial . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is gedunin . It is also related to or classified as delta-lactone  .   It is also related to or classified as epoxide  .   It is also related to or classified as enone  . It is also related to or classified as furans , pentacyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>O=C(\C=C\CCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(\C=C\CCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,8E)-9-(3,4-methylenedioxyphenyl)-2,8-nonadienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C</smiles> is a dehydrovomifoliol that has S-configuration at the chiral centre. It has a role as a plant metabolite. It is an enantiomer of a (6R)-dehydrovomifoliol.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino nonasaccharide .


The molecule <smiles>CCN1C=CC(=N1)C(=O)NC2=C(CCC2)C#N</smiles> <smiles>CCN1C=CC(=N1)C(=O)NC2=C(CCC2)C#N</smiles> is N-(2-cyano-1-cyclopentenyl)-1-ethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C\C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@H]2[C@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@H]2CC[C@@]3(C)[C@H](C4COC(=O)C4)C(=O)C=C3[C@]12C</smiles> <smiles>C\C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@H]2[C@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@H]2CC[C@@]3(C)[C@H](C4COC(=O)C4)C(=O)C=C3[C@]12C</smiles> is A limonoid found in Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is tiglic acid .   It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as butan-4-olide , pentacyclic triterpenoid , limonoid .


The molecule <smiles>O=C(\C=C\C=C\CCc1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(\C=C\C=C\CCc1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,4E)-7-(3,4-methylenedioxyphenyl)-2,4-heptadienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>C(C[NH3+])C(C[C@@H](C(=O)[O-])[NH3+])Cl</smiles> is an alpha-amino-acid cation that is the conjugate acid of 4-chloro-L-lysine zwitterion; major species at pH 7.3. It is a conjugate acid of a 4-chloro-L-lysine zwitterion.


The molecule <smiles>CC1CCC2=C(C1)SC(=C2C(=O)OC(C)C)NS(=O)(=O)C3=CC=CC=C3</smiles> <smiles>CC1CCC2=C(C1)SC(=C2C(=O)OC(C)C)NS(=O)(=O)C3=CC=CC=C3</smiles> is 2-(benzenesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester. It is also related to or classified as sulfonamide  . It is also related to or classified as isopropyl ester  .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC[C@]13C)[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](CC=C12)c1ccoc1</smiles> <smiles>CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC[C@]13C)[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](CC=C12)c1ccoc1</smiles> is A limonoid found in Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite .   It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as furans , pentacyclic triterpenoid , limonoid .


The molecule <smiles>O=C(\C=C\CCCCc1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(\C=C\CCCCc1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E)-7-(3,4-methylenedioxyphenyl)-2-heptenoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>COC1=C(C2=C(C=C[C@H](O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC</smiles> is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has R configuration. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug. It is an enantiomer of a (S)-iclaprim.


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)CC(=O)C=C3[C@]12C</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)CC(=O)C=C3[C@]12C</smiles> is A limonoid that is azadiradione in which the furanyl group at position 17 is replaced by a hydrogen. It has been isolated from Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is azadiradione .    It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>CCCCCCC\C=C\C=C\C(=O)N1CCCC1</smiles> <smiles>CCCCCCC\C=C\C=C\C(=O)N1CCCC1</smiles> is 1-[(2E,4E)-2,4-dodecadienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as N-acylpyrrolidine .


The molecule <smiles>C1=C(C=C(C(=C1Br)O)Br)C(=O)O</smiles> is a monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring. It has a role as a marine xenobiotic metabolite. It is a monohydroxybenzoic acid and a dibromobenzene. It derives from a benzoic acid and a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-hydroxybenzoate and a 3,5-dibromo-4-oxidobenzoate(2-).


The molecule <smiles>CCCCCCC\C=C/[C@H](O)C#CC#C[C@@H](O)C=C</smiles> <smiles>CCCCCCC\C=C/[C@H](O)C#CC#C[C@@H](O)C=C</smiles> is falcarindiol. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(N1[C@H](CN(C(=O)C)[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C4OCOC4=C3)/C=C/C5=CC=CC=C5</smiles> <smiles>O=C(N1[C@H](CN(C(=O)C)[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C4OCOC4=C3)/C=C/C5=CC=CC=C5</smiles> is Hancockiamide C. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>COC1=C(C=C(C=C1)C(C(=O)NC2CCCC2)N(CC3=CC=C(C=C3)F)C(=O)C4=CC=NN4)OC</smiles> <smiles>COC1=C(C=C(C=C1)C(C(=O)NC2CCCC2)N(CC3=CC=C(C=C3)F)C(=O)C4=CC=NN4)OC</smiles> is N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)C1COC(=O)C1</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)C1COC(=O)C1</smiles> is A limonoid that is 20,21,22,23-tetrahydroazadirone substituted by an additional oxo group at position 23. It has been isolated from Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is azadirone .     It is also related to or classified as acetate ester  . It is also related to or classified as butan-4-olide , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>CCCCC\C=C\C=C\C(=O)N1CCCC1</smiles> <smiles>CCCCC\C=C\C=C\C(=O)N1CCCC1</smiles> is 1-[(2E,4E)-2,4-decadienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as N-acylpyrrolidine .


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@]6([C@]4(CC[C@@H]6C(C)C)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@]6([C@]4(CC[C@@H]6C(C)C)[H])C)C)C</smiles> is 3-O-(beta-D-glucopyranosyl)-2alpha-hydroxyisomotiol. It is also related to or classified as glycoside  . It is also related to or classified as triterpenoid  .


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 7,8-dihydroneopterin 2'-phosphate. It is a conjugate base of a 7,8-dihydroneopterin 2'-phosphate.


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C3[C@]12C)C1=CCOC1=O</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C3[C@]12C)C1=CCOC1=O</smiles> is A tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, an acetoxy group at position 7 and a 2-oxo-2,5-dihydrofuran-3-yl group at position 17. It has been isolated from Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite .    It is also related to or classified as acetate ester  . It is also related to or classified as butenolide  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>O=C(CCCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(CCCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(9E)-10-(3,4-methylenedioxyphenyl)-9-decenoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC/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,7Z,10Z,13Z,16Z)-docosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-).


The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@H]1O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@H]1O)CO</smiles> is A D-xylofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as D-xylofuranose  . It is also related to or classified as pentose  .


The molecule <smiles>COC1=C(O)C=C(CCN)C=C1</smiles> <smiles>COC1=C(O)C=C(CCN)C=C1</smiles> is A monomethoxybenzene that is dopamine in which the hydroxy group at position 4 is replaced by a methoxy group. It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is dopamine .  It is also related to or classified as phenols  . It is also related to or classified as phenylethylamine  . It is also related to or classified as monomethoxybenzene , primary amino compound .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C(O)=C3c3ccoc3)[C@]12C</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C(O)=C3c3ccoc3)[C@]12C</smiles> is A limonoid that is 4,4,8-trimethylandrosta-1,16-diene substituted by a furan-3-yl group at position 17, oxo groups at positions 3 and 15, a hydroxy group at position 16 and an acetoxy group at position 7. It has been isolated from Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite .   It is also related to or classified as enol  .   It is also related to or classified as acetate ester  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>O=C(CC\C=C\CCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(CC\C=C\CCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(4E,10E)-11-(3,4-methylenedioxyphenyl)-4,10-undecadienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl</smiles> is a monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a chlorobenzophenone, a monocarboxylic acid and an aromatic ketone.


The molecule <smiles>[H]C(CCC(O)=O)=CC(O)=O</smiles> <smiles>[H]C(CCC(O)=O)=CC(O)=O</smiles> is A hexenedioic acid where the C=C double bond is located at the 2-position. It is a conjugate acid of hex-2-enedioate . It is also related to or classified as hexenedioic acid .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@]3(O)c3ccoc3)[C@]12C</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@]3(O)c3ccoc3)[C@]12C</smiles> is A limonoid that is 17-epiazadiradione substituted by a hydroxy group at position 17. Isolated from Azadirachta indica, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is 17-epiazadiradione . It is also related to or classified as tertiary alpha-hydroxy ketone  .     It is also related to or classified as acetate ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>COc1nc(C)nc(Cl)c1NC1=NCCN1</smiles> <smiles>COc1nc(C)nc(Cl)c1NC1=NCCN1</smiles> is Moxonidine. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>CC1(C2=CC=CC=C2N(C1=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C.Cl</smiles> is a hydrochloride resulting from the formal reation of equimolar amount of LY-310762 with hydrogen chloride. A potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It contains a LY-310762(1+).


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .


The molecule <smiles>CC1=CC=C(C=C1)OC(=O)C2=C(C3=C(S2)N=CN(C3=O)C)C</smiles> <smiles>CC1=CC=C(C=C1)OC(=O)C2=C(C3=C(S2)N=CN(C3=O)C)C</smiles> is 3,5-dimethyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid (4-methylphenyl) ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C3[C@]12C)c1ccoc1</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C3[C@]12C)c1ccoc1</smiles> is A  limonoid that is the C-17 epimer of azadiradione. It has been isolated from Azadirachta indica. It has the role of plant metabolite .     It is also related to or classified as acetate ester  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>O=C(\C=C\C=C\CCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(\C=C\C=C\CCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,4E,10E)-10-(3,4-methylenedioxyphenyl)-2,4,10-undecatrienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O</smiles> is a cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. It has a role as a fungal metabolite. It derives from a cephalosporanic acid. It is a conjugate acid of a cephalosporin C(1-).


The molecule <smiles>[C@]123[C@](C(=O)[C@]([C@@]1(CC[C@@]4([C@]5(C=CC(C([C@@]5(C[C@H]([C@@]24C)OC(=O)C6=CC=CC=C6)[H])(C)C)=O)C)[H])C)(C7=COC=C7)[H])([H])O3</smiles> <smiles>[C@]123[C@](C(=O)[C@]([C@@]1(CC[C@@]4([C@]5(C=CC(C([C@@]5(C[C@H]([C@@]24C)OC(=O)C6=CC=CC=C6)[H])(C)C)=O)C)[H])C)(C7=COC=C7)[H])([H])O3</smiles> is A  limonoid that is  epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is epoxyazadiradione .  It is also related to or classified as 3-oxo-Delta(1) steroid  . It is also related to or classified as epoxy steroid , furans , pentacyclic triterpenoid , benzoate ester , cyclic terpene ketone , limonoid .


The molecule <smiles>O=C(\C=C\C=C/CC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> <smiles>O=C(\C=C\C=C/CC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,4Z,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as benzodioxoles .


The molecule <smiles>C=C[C@@]1(CC(=CC1=O)NC=O)O</smiles> is an alicyclic ketone which is 3-oxocyclopent-1-ene substituted by a formamido group at position 1 as well as vinyl and hydroxy groups at position 4. It is isolated from a marine derived fungus Myrothecium sp. and acts as an inhibitor of tyrosinase enzyme (EC 1.14.18.1). It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of formamides, a tertiary alcohol, an alicyclic ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=C(C=CC(=C3)Cl)OC)CCOC</smiles> <smiles>CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=C(C=CC(=C3)Cl)OC)CCOC</smiles> is N-(5-chloro-2-methoxyphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)[C@H]4O[C@@]34[C@]12C)c1ccoc1</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)[C@H]4O[C@@]34[C@]12C)c1ccoc1</smiles> is A limonoid that is  azadiradione with an epoxy group across positions 14 and 15. Isolated from Azadirachta indica it exhibits insecticidal activitry against mosquitoes. It has the role of insecticide . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is azadiradione .   It is also related to or classified as epoxide  .   It is also related to or classified as acetate ester  . It is also related to or classified as furans , pentacyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>CCCCC\C=C\C=C\C=C\C(=O)N1CCCC1</smiles> <smiles>CCCCC\C=C\C=C\C=C\C(=O)N1CCCC1</smiles> is 1-[(2E,4E,6E)-2,4,6-dodecatrienoyl]pyrrolidine. It has the role of metabolite . It is also related to or classified as N-acylpyrrolidine .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> is a phosphatidylethanolamine 34:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C1CN(CCN1CCC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)CC4=CC=CC=C4</smiles> <smiles>C1CN(CCN1CCC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)CC4=CC=CC=C4</smiles> is N-(4-phenylmethoxyphenyl)-3-[4-(phenylmethyl)-1-piperazinyl]propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of a beta-D-glucopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is N-acetyl-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@]3(O)c3ccoc3)[C@]12C</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@]3(O)c3ccoc3)[C@]12C</smiles> is A limonoid that is azadiradione substituted by a hydroxy group at position 17. It has been isolated from Azadirachta indica. It has the role of enzyme inhibitor . It has the role of metabolite . It has the role of plant metabolite . Its functional parent is azadiradione . It is also related to or classified as tertiary alpha-hydroxy ketone  .     It is also related to or classified as acetate ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>COc1cc(CCC(=O)n2cccc2)cc(OC)c1OC</smiles> <smiles>COc1cc(CCC(=O)n2cccc2)cc(OC)c1OC</smiles> is 3-(3,4,5-timethoxyphenyl)propanoylpyrrole. It has the role of metabolite . It is also related to or classified as amine  .


The molecule <smiles>C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F</smiles> is a fluorocarbon that is decalin in which every hydrogen is replaced by fluorine. Capable of dissolving large quantities of oxygen, it has been used as the basis of an artificial blood substitute. It has a role as a blood substitute and a solvent. It derives from a hydride of a decalin.


The molecule <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1</smiles> <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1</smiles> is farrerol. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisone carrying a hydroxy group at the 6alpha position. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite . Its functional parent is prednisone . 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 11-oxo steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 6alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C(O)=C3[C@]12C)c1ccoc1</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C(O)=C3[C@]12C)c1ccoc1</smiles> is A limonoid that is azadiradione substituted by a hydroxy group at position 15. It has been isolated from Azadirachta indica. It has the role of plant metabolite . Its functional parent is azadiradione .   It is also related to or classified as enol  .   It is also related to or classified as acetate ester  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>COc1cc(CCC(=O)n2cccc2)cc(OC)c1O</smiles> <smiles>COc1cc(CCC(=O)n2cccc2)cc(OC)c1O</smiles> is 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoylpyrrole. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C</smiles> is Arestrictin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a gamma-glutamylalanine obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of L-alanine. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a gamma-Glu-Ala(1-).


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)COP(=O)(O)O</smiles> is a cyclitol phosphate that is validamine carrying a single monophosphate substituent at position 7. It is an amino cyclitol and a cyclitol phosphate. It derives from a validamine. It is a conjugate acid of a validamine 7-phosphate(1-).


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1</smiles> <smiles>C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1</smiles> is A  limonoid that is the benzoate ester of nimbocinol. It has been isolated from Azadirachta indica. It has the role of plant metabolite . Its functional parent is nimbocinol . It is also related to or classified as furans , tetracyclic triterpenoid , benzoate ester , cyclic terpene ketone , limonoid .


The molecule <smiles>CCCCC\C=C\C=C\C(=O)NCCc1ccc(O)c(OC)c1</smiles> <smiles>CCCCC\C=C\C=C\C(=O)NCCc1ccc(O)c(OC)c1</smiles> is (2E,4E)-N-[(4-hydroxy-3-methoxyphenyl)ethyl]-2,4-decadienamide. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(C(CC(=O)[O-])[NH3+])C(=O)[O-]</smiles> is a beta-amino-acid anion that is the conjugate base of isoglutamic acid, obtained by deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an isoglutamic acid.


The molecule <smiles>COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)COC(=O)C3=CC=CC=C3O</smiles> <smiles>COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)COC(=O)C3=CC=CC=C3O</smiles> is 2-[[2-[(2-hydroxyphenyl)-oxomethoxy]-1-oxoethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/CC\C(C)=C/C(=O)O2)O1</smiles> <smiles>[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/CC\C(C)=C/C(=O)O2)O1</smiles> is A macrolide consisting of a 14-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica. It has the role of metabolite . It has the role of toxin . It has the role of actin polymerisation inhibitor . It is also related to or classified as macrolide  . It is also related to or classified as oxabicycloalkane , thiazolidinone , cyclic hemiketal .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1</smiles> <smiles>C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1</smiles> is A tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, a hydroxy group at position 7 and a furan-3-yl group at position 17. It has been isolated from Azadirachta indica. It has the role of plant metabolite . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>CCCCC\C=C\C=C\C(=O)NCCS(C)=O</smiles> <smiles>CCCCC\C=C\C=C\C(=O)NCCS(C)=O</smiles> is (2E,4E)-N-[2-(methylsulfinyl)ethyl]-2,4-decadienamide. It has the role of metabolite . It is also related to or classified as fatty amide .


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@]6([C@]4(CC[C@@H]6C(C)C)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@]6([C@]4(CC[C@@H]6C(C)C)[H])C)C)C</smiles> is 3-O-(beta-D-glucopyranosyl)-2alpha-acetoxyisomotiol. It is also related to or classified as glycoside  . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(=O)CN</smiles> is a propanone consisting of acetone having an amino group at the 1-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a methyl ketone and a member of propanones. It derives from an acetone. It is a conjugate base of an ammonioacetone.


The molecule <smiles>ClC1=C(O)C(=CC(=C1)OCC2=C(O)C=CC(=C2)O)CO</smiles> <smiles>ClC1=C(O)C(=CC(=C1)OCC2=C(O)C=CC(=C2)O)CO</smiles> is Terrestrol D. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1</smiles> <smiles>NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1</smiles> is famotidine. It has the role of H2-receptor antagonist . It has the role of anti-ulcer drug . It has the role of P450 inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as guanidines , 1,3-thiazoles .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C=C3[C@]12C)c1ccoc1</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C=C3[C@]12C)c1ccoc1</smiles> is A  tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by oxo groups at positions 3 and 16, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antimycobacterial and anti-inflammatory activities. It has the role of antimycobacterial drug . It has the role of anti-inflammatory agent . It has the role of plant metabolite .     It is also related to or classified as acetate ester  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .


The molecule <smiles>COc1c(O)c2CCCC[C@H](O)CCc3ccc(O)c(c3)-c(c2)c1OC</smiles> <smiles>COc1c(O)c2CCCC[C@H](O)CCc3ccc(O)c(c3)-c(c2)c1OC</smiles> is (+)-aR,11S-Myricanol. It has the role of metabolite . It is also related to or classified as biphenyls .


The molecule <smiles>CN1C=C(N=C1)CCN</smiles> is a primary amino compound that is the N(tele)-methyl derivative of histamine. It has a role as a human metabolite and a mouse metabolite. It is a member of imidazoles and a primary amino compound. It derives from a histamine. It is a conjugate base of a N(tele)-methylhistaminium.


The molecule <smiles>CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C3=CC=CC=N3)C4=CC=CC=C4</smiles> <smiles>CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C3=CC=CC=N3)C4=CC=CC=C4</smiles> is 5-cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester. It is also related to or classified as piperazines , pyridines .


The molecule <smiles>CC[C@H](C)CCc1c(O)c(C)c(O)c2C(=O)c3cccc(O)c3C(=O)c12</smiles> <smiles>CC[C@H](C)CCc1c(O)c(C)c(O)c2C(=O)c3cccc(O)c3C(=O)c12</smiles> is lupinacidin C. It has the role of metabolite . It is also related to or classified as trihydroxyanthraquinone .


The molecule <smiles>CC(C)=CCOc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1</smiles> <smiles>CC(C)=CCOc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at position 4 and 2' and a (3-methylbut-2-en-1-yl)oxy group at position 4'. It has been isolated from Lonchocarpus neuroscapha. It has the role of antibacterial agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol , aromatic ether .


The molecule <smiles>C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O</smiles> is a carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide has no antiparkinson actions when given alone. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a carbohydrazide, a member of catechols, a primary amino compound and a primary alcohol. It is a conjugate base of a benserazide(1+).


The molecule <smiles>[H]OS([S-])(=O)=O</smiles> <smiles>[H]OS([S-])(=O)=O</smiles> is hydroxidodioxidosulfidosulfate(1-). It has the role of human metabolite . It is also related to or classified as thiosulfate(1-) .


The molecule <smiles>[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(=O)CCCCCCC)\C(C)=C/2</smiles> <smiles>[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(=O)CCCCCCC)\C(C)=C/2</smiles> is Brialalepolide C. It has the role of metabolite . It is also related to or classified as fatty acid ester  .


The molecule <smiles>Cl.[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1</smiles> <smiles>Cl.[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1</smiles> is A hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride. It has the role of antibacterial drug . It is also related to or classified as hydrochloride .


The molecule <smiles>CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CCC2=CC(=CC=C2)Br)CC3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)C)C</smiles> is a sulfonamide resulting from the formal condensation of the sulfonic acid group of mesitylene-2-sulphonic acid with the amino group of 2-(m-bromophenyl)ethylamine in which the nitrogen is substituted by a 4-[m-(methylsulfonyl)phenyl]benzyl group. It has a role as an antineoplastic agent, an apoptosis inducer and a liver X receptor inverse agonist. It is a sulfonamide, a sulfone and a member of bromobenzenes.


The molecule <smiles>[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(=O)CCCCC)\C(C)=C/2</smiles> <smiles>[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(=O)CCCCC)\C(C)=C/2</smiles> is Brialalepolide B. It has the role of metabolite . It is also related to or classified as hexanoate ester  .


The molecule <smiles>CC(C)=CCOc1ccc(CCO)cc1</smiles> <smiles>CC(C)=CCOc1ccc(CCO)cc1</smiles> is Etrogol. It has the role of metabolite . It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C(C(=O)C(=O)O)C(=O)C(=O)O</smiles> is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is an oxo dicarboxylic acid and a beta-diketone.


The molecule <smiles>C1=CC=C(C=C1)C=CC(=O)NC2=CN=CC=C2</smiles> <smiles>C1=CC=C(C=C1)C=CC(=O)NC2=CN=CC=C2</smiles> is 3-phenyl-N-(3-pyridinyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisone carrying a hydroxy group at the 6beta position. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite . Its functional parent is prednisone . 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 11-oxo steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 6beta-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>CC[C@H](/C=C/C=C\\CC(/C=C/C=C/C=C\\C(CCCC(=O)[O-])O)O)O</smiles> is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid.


The molecule <smiles>[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(C)=O)\C(C)=C/2</smiles> <smiles>[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(C)=O)\C(C)=C/2</smiles> is Brialalepolide A. It has the role of metabolite . It is also related to or classified as dioxanes .


The molecule <smiles>CC(C)[C@H](O)COc1ccc(CC(O)=O)cc1</smiles> <smiles>CC(C)[C@H](O)COc1ccc(CC(O)=O)cc1</smiles> is Stachyline D. It has the role of metabolite . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC[C@@H]([C@H](C)CCCC[C@H](C[C@H](CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O)OC</smiles> is a lipid derived from phthiocerol, having a 4-hydroxyphenyl substituent at the 29-position. It has a role as an epitope. It is a triol, a lipid and a member of phenols. It derives from a hydride of a phthiocerol A.


The molecule <smiles>C1CN(C(=O)N1CC2=CC=CC=C2F)CC(=O)NCCC3=CC=C(C=C3)Cl</smiles> <smiles>C1CN(C(=O)N1CC2=CC=CC=C2F)CC(=O)NCCC3=CC=C(C=C3)Cl</smiles> is N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2-oxo-1-imidazolidinyl]acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Nc1cc(nc(N)[n+]1[O-])N1CCCCC1</smiles> <smiles>Nc1cc(nc(N)[n+]1[O-])N1CCCCC1</smiles> is A pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. It has the role of vasodilator agent . It has the role of antihypertensive agent . It is also related to or classified as piperidines , aminopyrimidine , pyrimidine N-oxide .


The molecule <smiles>[H]C(=O)N[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](C)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]6CO)O[C@@H]6[C@H](O)C[C@@](O)(O[C@]6([H])[C@H](O)CO)C(O)=O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4NC(C)=O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](O)[C@H]1O</smiles> <smiles>[H]C(=O)N[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](C)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]6CO)O[C@@H]6[C@H](O)C[C@@](O)(O[C@]6([H])[C@H](O)CO)C(O)=O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4NC(C)=O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](O)[C@H]1O</smiles> is an amino oligosaccharide that is a branched decasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc tetrasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is also related to or classified as galactosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(=C)[C@H](O)COc1ccc(CCO)cc1</smiles> <smiles>CC(=C)[C@H](O)COc1ccc(CCO)cc1</smiles> is Stachyline C. It has the role of metabolite . It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)[C@@H]3CC[C@H](N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC</smiles> is a dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is a member of pyrrolidines, a carbamate ester, an aromatic amide and a dipeptide. It derives from a Val-Pro.