The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4R)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>CC(=C)[C@H]1CC(=O)C(C)=C(C)C1</smiles> <smiles>CC(=C)[C@H]1CC(=O)C(C)=C(C)C1</smiles> is A carvone compound comprising (R)-carvone having a 3-methyl substituent. It is also related to or classified as carvones .


The molecule <smiles>CCC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)NC(C)C)CO)C3=CC=CC=C3</smiles> <smiles>CCC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)NC(C)C)CO)C3=CC=CC=C3</smiles> is (2S,3R)-2-(hydroxymethyl)-6-(1-oxopropyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C\N=[N+](/[O-])CC[C@H](N)C(O)=O</smiles> <smiles>C\N=[N+](/[O-])CC[C@H](N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is (2S)-2-aminobutanoic acid substituted by a (Z)-methyl-NNO-azoxy moiety at position 4. It is an antibiotic isolated from the culture broth of Bacillus cereus and exhibits antifungal activity. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as azoxy compound , non-proteinogenic alpha-amino acid .


The molecule <smiles>O=C(OC)[C@H](OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(COC(=O)C)C)C)[C@H](C(=O)OC)CC(=O)O</smiles> <smiles>O=C(OC)[C@H](OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(COC(=O)C)C)C)[C@H](C(=O)OC)CC(=O)O</smiles> is Cryptoporic acid Q. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


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


The molecule <smiles>CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F</smiles> is a member of the class of furans that is furan-3(2H)-one which is substituted at positions 2, 4, and 5 by phenyl, m-(trifluoromethyl)phenyl, and methylamino groups, respectively. It is a member of furans, a cyclic ketone, a secondary amino compound and a member of (trifluoromethyl)benzenes.


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


The molecule <smiles>[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O</smiles> <smiles>[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O</smiles> is the disodium salt of cefotetan. It has the role of antibacterial drug . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(C)[C@@H]1CC=C(C)C(=O)C1</smiles> <smiles>CC(C)[C@@H]1CC=C(C)C(=O)C1</smiles> is A dihydrocarvone compound having the exocyclic isopropenyl double bond reduced and (R)-configuration. It has the role of allergen . It is also related to or classified as dihydrocarvones .


The molecule <smiles>OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside in which an alpha-L-arabinofuranosyl residue is attached at position 3 of quercetin via a glycosidic linkage. It is isolated particularly from Juglans regia and Foeniculum vulgare. It has the role of hepatoprotective agent . It has the role of plant metabolite . It is also related to or classified as alpha-L-arabinofuranoside  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as monosaccharide derivative , quercetin O-glycoside .


The molecule <smiles>O=C1N2C(C(=O)NC1C(C)C)CCC2</smiles> <smiles>O=C1N2C(C(=O)NC1C(C)C)CCC2</smiles> is Cyclo(D-Val-L-Pro). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=C(\\C=C(\\C(=O)[O-])/[O-])/C(=O)[O-])\\C(=O)O</smiles> is a tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid. It is a conjugate base of a (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid.


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-hydroxyglucobrassicin(1-).


The molecule <smiles>CC(SC#N)C1CC(C)(C)OC1=O</smiles> <smiles>CC(SC#N)C1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a 1-thiocyanatoethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as thiocyanates  . It is also related to or classified as butan-4-olide .


The molecule <smiles>[H][C@@]12[C@H](O)[C@H](C)C[C@H](O)[C@@]1([H])[C@](C)(C(=O)\C=C/O)C([C@H](C)CCCCCC)=C(O)C2=O</smiles> <smiles>[H][C@@]12[C@H](O)[C@H](C)C[C@H](O)[C@@]1([H])[C@](C)(C(=O)\C=C/O)C([C@H](C)CCCCCC)=C(O)C2=O</smiles> is A carbobicyclic compound that is 4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one substituted by hydroxy groups at positions 2, 5 and 8, a (2Z)-3-hydroxyprop-2-enoyl group at position 4, methyl groups at positions 4 and 7 and a 2R-octan-2-yl group at position 3 (the 4S,4aR,5S,7R,8R,8aS stereoisomer). It is isolated from the fermentation extracts of Sporormiella australis and exhibits antifungal activity by interfering with the fungal lipid metabolism. It has the role of metabolite . It has the role of antifungal agent . It has the role of EC 2.3.1.24 (sphingosine N-acyltransferase) inhibitor . It has the role of HIV-1 integrase inhibitor . It is also related to or classified as enol  . 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 carbobicyclic compound .


The molecule <smiles>C/C=C\\C(=O)O</smiles> is a but-2-enoic acid having a cis- double bond at C-2. It is a conjugate acid of an isocrotonate.


The molecule <smiles>O=C1N2C(C(=O)NC1CC3=CC=CC=C3)CCC2</smiles> <smiles>O=C1N2C(C(=O)NC1CC3=CC=CC=C3)CCC2</smiles> is Cyclo(D-Phe-L-Pro). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C4=CC=C(OC5OCC(O)(C5O)CO)C=C4)C(=O)C3=C(O)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C4=CC=C(OC5OCC(O)(C5O)CO)C=C4)C(=O)C3=C(O)C2)CO</smiles> is Genistein 7-O-glucoside-4'-O-apioside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C/C/1=C\\CC[C@@](/C=C/[C@](CCC2=C[C@@H](C1)OC2=O)(C(C)C)O)(C)OC</smiles> is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 1 and a methoxy group at position 4. It has been isolated from the leaves of natural product found in Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether, a macrocycle and a tertiary alcohol.


The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a pyridine nucleoside consisting of 1,4-dihydronicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It is a dihydropyridine and a pyridine nucleoside.


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)CCCCC([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)CCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of adipoyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)COCC(=O)NCCNC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC2CC(N(C(C2)(C)C)[O])(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is an aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations. It is a member of aminoxyls and a glycerophospholipid.


The molecule <smiles>CC(OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C1CC(C)(C)OC1=O</smiles> <smiles>CC(OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide , C-nitro compound , arenesulfonate ester .


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCCN(CC)CC</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCCN(CC)CC</smiles> is A 17-oxo steroid that is dehydroepiandrosterone in which the hydroxy group at position 3beta is replaced by a 2-(diethylamino)ethoxy group. It is a cholesterol biosynthesis inhibitor and induces cataracts in rats. It has the role of nicotinic antagonist . It has the role of EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor . It has the role of sterol biosynthesis inhibitor . Its functional parent is dehydroepiandrosterone . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as ether  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>CC1=C(O)C(=O)c2c(O)c(O)c(C)c(O)c2C1=O</smiles> <smiles>CC1=C(O)C(=O)c2c(O)c(O)c(C)c(O)c2C1=O</smiles> is A naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy groups at positions 2, 5, 7,and 8 and methyl groups at positions 3 and 6. It is isolated from surface cultures of Aureobasidium and acts as a protease inhibitor. It has the role of metabolite . It has the role of antibacterial agent . It has the role of protease inhibitor .  It is also related to or classified as phenols  . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O</smiles> is octaanion of 1D-myo-inositol 3,4,5,6-tetrakisphosphate arising from global deprotonation of the acidic phosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 3,4,5,6-tetrakisphosphate.


The molecule <smiles>O=C1OC(=CC2=C1/C(=C/C3=CC(O)=C(O)C=C3)/[C@](OC)(C)O2)/C=C/C4=CC(OC)=C(O)C=C4</smiles> <smiles>O=C1OC(=CC2=C1/C(=C/C3=CC(O)=C(O)C=C3)/[C@](OC)(C)O2)/C=C/C4=CC(OC)=C(O)C=C4</smiles> is Methylinoscavin B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(Oc1ccc(Cl)cc1)C(O)=O</smiles> <smiles>CC(Oc1ccc(Cl)cc1)C(O)=O</smiles> is CPP. It has the role of phenoxy herbicide . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CCCCCCCCN1C(=O)C=CS1</smiles> is a member of the class of 1,2-thiazole that is 1,2-thiazol-3-one substituted on the nitrogen (position 2) by an octyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European Union. It has a role as an environmental contaminant, a xenobiotic, an antifungal agrochemical and an antibacterial agent.


The molecule <smiles>CC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O</smiles> <smiles>CC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a [1-(4-chlorophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide , arenesulfonate ester , monochlorobenzenes .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])([C@@H](O)C[C@@]4(C)[C@]2([H])C[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])C1(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])([C@@H](O)C[C@@]4(C)[C@]2([H])C[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])C1(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is A pentacyclic triterpenoid that is cycloastragenol having  beta-D-xylopyranosyl and beta-D-glucopyranosyl residues attached at positions O-3 and O-6 respectively. It is isolated from Astragalus membranaceus var mongholicus. It has the role of antioxidant . It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of pro-angiogenic agent . It has the role of plant metabolite . Its functional parent is cycloastragenol . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)C(O)C(CO)CC3=CC=CC=C3)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)C(O)C(CO)CC3=CC=CC=C3)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S3. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O</smiles> is a heterotetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a plant metabolite and a lipoxygenase inhibitor. It is a polyphenol, a stilbenoid and an organic heterotetracyclic compound. It derives from a resveratrol.


The molecule <smiles>CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O</smiles> is a third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid. It is a conjugate acid of a cefpiramide(1-).


The molecule <smiles>[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is A 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17. It has the role of estrogen . It has the role of human metabolite . It is also related to or classified as phenolic steroid  . It is also related to or classified as 17-hydroxy steroid , 3-hydroxy steroid .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C</smiles> is a tetrahydroxyflavone that is flavonol substituted by additional hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and a geranyl group at position 2'. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a flavonol.


The molecule <smiles>[H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1([H])OC(=O)[C@@H]2C</smiles> <smiles>[H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1([H])OC(=O)[C@@H]2C</smiles> is A sesquiterpene lactone that is (3R,3aS,9aS,9bS)-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying three additional methyl substituents at positions 3, 6 and 9. It has the role of nitric oxide synthase activator . It has the role of plant metabolite . It is also related to or classified as sesquiterpene lactone , azulenofuran .


The molecule <smiles>CC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1</smiles> <smiles>CC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1</smiles> is A butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as benzenesulfonate ester  . It is also related to or classified as butan-4-olide .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\c3ccc(O)cc3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C/c4ccc(O)cc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\c3ccc(O)cc3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C/c4ccc(O)cc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid and cis-4-coumaric acid respectively. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is cis-4-coumaric acid . Its functional parent is trans-4-coumaric acid . Its functional parent is (3beta)-3,27-dihydroxyolean-12-en-28-oic acid .   It is also related to or classified as diester  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid .


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


The molecule <smiles>CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl</smiles> is a pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position. It has a role as a central nervous system depressant and a sedative. It is a pyrrolopyrazine and a monochloropyridine.


The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C(CC=C(C)C)C(=C2)CC=C(C)C</smiles> <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C(CC=C(C)C)C(=C2)CC=C(C)C</smiles> is Shearinine J. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O[Fe]=O.O[Fe]=O.[Zn]</smiles> is a mixed metal oxide with formula Fe2O4Zn. It is a mixed metal oxide, a zinc coordination entity and an iron coordination entity. It contains an iron(3+).


The molecule <smiles>CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)[C@@H]3CC(=O)C4=C(C=C(C(=C4O3)CC=C(C)C)O)O)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, prenyl groups at positions 8 and 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent.


The molecule <smiles>C/C(=C/C=C(\\C(=O)O)/[O-])/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid.


The molecule <smiles>COc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O</smiles> <smiles>COc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide , arenesulfonate ester .


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 (2S,3R,4R)-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>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(CO)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(CO)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at 3beta and 27-positions and a carboxy group at position 28. It is also related to or classified as diol  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C</smiles> is an organochlorine compound and a tertiary amino compound. It has a role as an anti-obesity agent and a serotonin uptake inhibitor.


The molecule <smiles>S(=O)=C(N)/C=C/CCCCCCCCCCC(C)C</smiles> <smiles>S(=O)=C(N)/C=C/CCCCCCCCCCC(C)C</smiles> is Sulfinemycin. It is also related to or classified as sulfoxide  . It is also related to or classified as thiocarbonyl compound .


The molecule <smiles>O1C(OC2=C(O)C=3OC(=O)C=CC3C=C2)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=C(O)C=3OC(=O)C=CC3C=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-[(8-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a (S)-3-hydroxydecanoic acid. It is a conjugate acid of a (S)-3-hydroxydecanoyl-CoA(4-).


The molecule <smiles>C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12</smiles> <smiles>C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12</smiles> is an indolyl carboxylate ester obtained by formal condensation of one of the primary hydroxy groups of D-arabinitol with the carboxy group of (2R)-2-(indol-3-yl)propanoic acid. It has the role of plant growth regulator . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is D-arabinitol . It is also related to or classified as indolyl carboxylate ester , pentitol derivative .


The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O</smiles> <smiles>Cc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as tosylate ester  . It is also related to or classified as butan-4-olide .


The molecule <smiles>COc1ccc(cc1OC)[C@@H]1CCc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O1</smiles> <smiles>COc1ccc(cc1OC)[C@@H]1CCc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O1</smiles> is A  flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has the role of plant metabolite . Its functional parent is (2S)-flavan . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , hydroxyflavan , methoxyflavan , flavan glycoside .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\c3ccc(O)cc3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C\c4ccc(O)cc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\c3ccc(O)cc3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C\c4ccc(O)cc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid  that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is trans-4-coumaric acid . Its functional parent is (3beta)-3,27-dihydroxyolean-12-en-28-oic acid .   It is also related to or classified as diester  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCC[NH+](CC)CC</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCC[NH+](CC)CC</smiles> is A tertiary ammonium ion that is the conjugate acid of 3beta-(2-diethylaminoethoxy)androst-5-en-17-one arising from the protonation of the tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of 3beta-(2-diethylaminoethoxy)androst-5-en-17-one . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine O-36:5 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It is a phosphatidylcholine O-36:5 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.


The molecule <smiles>S1C(C(C(=O)O)N2C1C(NC(=O)CC3=CC=CC=C3)C2=O)(C)C.O=CC1(O)C(OC2OC(C(O)C(C2NC)O)CO)C(OC3C(O)C(O)C(N=C(N)N)C(C3N=C(N)N)O)OC1C</smiles> <smiles>S1C(C(C(=O)O)N2C1C(NC(=O)CC3=CC=CC=C3)C2=O)(C)C.O=CC1(O)C(OC2OC(C(O)C(C2NC)O)CO)C(OC3C(O)C(O)C(N=C(N)N)C(C3N=C(N)N)O)OC1C</smiles> is Penicillin-Streptomycin Solution (100X). It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CC1=C(C(=O)OC2=C1C=CC(=C2)OC3=NC=CC=N3)CC4=C(C(=NC=C4)NS(=O)(=O)NC)F</smiles> is a member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carring an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is an aryloxypyrimidine, a member of coumarins, a member of pyridines, an organofluorine compound and a member of sulfamides.


The molecule <smiles>C[C@@H](OC(=O)c1c(C)c[nH]c1C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4</smiles> <smiles>C[C@@H](OC(=O)c1c(C)c[nH]c1C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4</smiles> is Batrachotoxin. It has the role of toxin . It has the role of neurotoxin . It is also related to or classified as steroid  .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is an optically active form of dihydromyricetin having (2R,3R)-configuration. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a secondary alpha-hydroxy ketone and a dihydromyricetin. It is an enantiomer of a (-)-dihydromyricetin.


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine. It is a conjugate acid of undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-) . It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide .


The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5</smiles> <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6S,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(c(O)c2)-c2c(O)c3ccc(O)cc3oc2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(c(O)c2)-c2c(O)c3ccc(O)cc3oc2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of asphodelin A via a glycosidic linkage. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antifungal agent . Its functional parent is asphodelin A . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as polyphenol , hydroxycoumarin .


The molecule <smiles>O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(N)CC2N)C(N)CCC1C(N)C</smiles> <smiles>O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(N)CC2N)C(N)CCC1C(N)C</smiles> is Gentamicin C2a. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CC1(C=CC2=C3C(=C(C(=C2O1)OC)O)C(=O)C4=C(O3)C(=C(C=C4OC)OC)OC)C</smiles> is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by a hydroxy group at position 6, methoxy groups at positions 5, 8, 10 and 11 and geminal methyl groups at position 3. Isolated from Garcinia rigida, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of pyranoxanthones and a member of phenols.


The molecule <smiles>C[C@@H]1[C@H](OC2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)O</smiles> is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by methoxy groups at positions 5 and 6, a methyl group at position 3 and a 3-hydroxy-4-methoxyphenyl group at position 2. It is isolated from Pterocarpus santalinus. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of phenols and an aromatic ether.


The molecule <smiles>C[S+](C)CC(O)=O</smiles> <smiles>C[S+](C)CC(O)=O</smiles> is (carboxymethyl)(dimethyl)sulfonium. It is a conjugate acid of (dimethylsulfonio)acetate . It is also related to or classified as sulfonium compound .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is anthracene-9,10-dione substituted by a beta-D-glucopyranosyloxy group at position 1.  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthraquinone , monosaccharide derivative .


The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@H](CCCN=C(N)N)C(=O)O)OC(=O)C2=CNC3=C2C=CC(=C3)O</smiles> is a N-acyl-D-amino acid, a D-arginine derivative, a member of guanidines, a heteroarenecarboxylate ester and a member of indoles. It has a role as a metabolite.


The molecule <smiles>CC(C)OC(=O)NC1=CC(=CC=C1)Cl</smiles> is a carbamate ester that is the isopropyl ester of 3-chlorophenylcarbamic acid. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester, a member of benzenes and a member of monochlorobenzenes.


The molecule <smiles>Oc1ccc(c(O)c1)-c1c(O)c2ccc(O)cc2oc1=O</smiles> <smiles>Oc1ccc(c(O)c1)-c1c(O)c2ccc(O)cc2oc1=O</smiles> is A hydroxycoumarin that is 4,7-dihydroxy-2H-chromen-2-one substituted by a 2,4-dihydroxyphenyl group at position 3. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antifungal agent . It is also related to or classified as polyphenol , hydroxycoumarin .


The molecule <smiles>CC1(C)CC(CCCBr)C(=O)O1</smiles> <smiles>CC1(C)CC(CCCBr)C(=O)O1</smiles> is A butan-4-olide having a 3-bromopropyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as organobromine compound  . It is also related to or classified as butan-4-olide .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC6=C(C=C5)OCO6</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC6=C(C=C5)OCO6</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an epoxide and a polyunsaturated fatty ester. It derives from an 11,12-EET.


The molecule <smiles>O=C1N[C@@](OC)(C(=O)N[C@]1(OC)CC2=CC=CC=C2)CC(C)C</smiles> <smiles>O=C1N[C@@](OC)(C(=O)N[C@]1(OC)CC2=CC=CC=C2)CC(C)C</smiles> is Lepistamide C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COP(N)(=O)SC</smiles> <smiles>COP(N)(=O)SC</smiles> is an organic thiophosphate resulting from the N-deacylation of the proinsecticide acephate. It has the role of acaricide . It has the role of agrochemical . It has the role of avicide . It is also related to or classified as phosphoramide , organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>[H][C@@]12CCCN3CCC=C4[C@H](C[C@H]1O)C(=O)[C@H](C)C[C@@]234</smiles> <smiles>[H][C@@]12CCCN3CCC=C4[C@H](C[C@H]1O)C(=O)[C@H](C)C[C@@]234</smiles> is A quinolizidine alkaloid that is lycopodine having a C=C double bond at the 11-position, a keto substituent at the 8-position and the keto group at position 5 replaced by a beta-hydroxy group. Its functional parent is lycopodine . It is also related to or classified as quinolizidine alkaloid .


The molecule <smiles>C=COC(=O)C1=CC=CC=C1</smiles> is an enoate ester obtained by the formal condensation of the carboxy group of benzoic acid with ethenol. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>CC(OS(C)(=O)=O)C1CC(C)(C)OC1=O</smiles> <smiles>CC(OS(C)(=O)=O)C1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as methanesulfonate ester  . It is also related to or classified as butan-4-olide .


The molecule <smiles>[H][C@@]12CC(=O)O[C@@H](C)CCC\C=C\[C@]([H])(O1)C=C[C@@H]2O</smiles> <smiles>[H][C@@]12CC(=O)O[C@@H](C)CCC\C=C\[C@]([H])(O1)C=C[C@@H]2O</smiles> is A macrolide that is 4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as macrolide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ether .


The molecule <smiles>S(=O)(=O)(NC1=CC=C(S(=O)(=O)NC2=NOC(=C2)C)C=C1)C3=CC=C(N)C=C3</smiles> <smiles>S(=O)(=O)(NC1=CC=C(S(=O)(=O)NC2=NOC(=C2)C)C=C1)C3=CC=C(N)C=C3</smiles> is N-(4-Aminobenzenesulfonyl) Sulfamethoxazole.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>CSCC/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is a 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(2-methylthio)ethylmaleic acid; major species at pH 7.3. It is a conjugate base of a 2-(2-methylthio)ethylmaleic acid.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C(=O)[O-])/C)/C)C</smiles> is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of (2E,6E)-farnesoic acid; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E)-farnesoic acid.


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolbioside. The major species at pH 7.3. It is a conjugate base of a steviolbioside.


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an 11-HETE in which the chiral centre at position 11 has R-configuration. It is a conjugate acid of an 11(R)-HETE(1-). It is an enantiomer of an 11(S)-HETE.


The molecule <smiles>COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC</smiles> is a biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones.


The molecule <smiles>CC1(C)CC(CCBr)C(=O)O1</smiles> <smiles>CC1(C)CC(CCBr)C(=O)O1</smiles> is A butan-4-olide having a 2-bromoethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as organobromine compound  . It is also related to or classified as butan-4-olide .


The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3OC4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3OC4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>[H][C@@]12CC[C@H](O)[C@]([H])(CC(=O)O[C@@H](C)CCC\C=C\1)O2</smiles> <smiles>[H][C@@]12CC[C@H](O)[C@]([H])(CC(=O)O[C@@H](C)CCC\C=C\1)O2</smiles> is A macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as macrolide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ether .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-methylene]triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a guanosine 5'-[beta,gamma-methylene]triphosphate.


The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(O)C=C2OC4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C</smiles> <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(O)C=C2OC4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C</smiles> is Genestein G1. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3</smiles> is an organic heterotetracyclic compound that is 5H-indolo[3,2-b]quinoline in which the hydrogen at position N-5 is replaced by a methyl group. It has a role as an antimalarial, an antineoplastic agent, a plant metabolite, an anti-inflammatory agent and a cysteine protease inhibitor. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound and an indole alkaloid.


The molecule <smiles>CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O</smiles> <smiles>CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O</smiles> is A tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. It has the role of cysteine protease inhibitor . It is also related to or classified as aldehyde  . It is also related to or classified as tripeptide  .


The molecule <smiles>C[C@H]([C@H](/C=C/C1=CSC(=N1)C2=CSC(=N2)C(C)/C=C/C=C/C(C)C)OC)/C(=C\\C(=O)N)/OC</smiles> is a 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2'-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase. It has a role as a mitochondrial respiratory-chain inhibitor and a metabolite. It is a member of 1,3-thiazoles and a monocarboxylic acid amide.


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O</smiles> is A UDP-amino sugar having 3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine as the amino sugar component. Its functional parent is UDP-alpha-D-glucosamine . It is a conjugate acid of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]([H])(CC(=O)O[C@@H](C)CCC\C=C\1)O2</smiles> <smiles>[H][C@@]12CC[C@H](O)[C@@]([H])(CC(=O)O[C@@H](C)CCC\C=C\1)O2</smiles> is A macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1R,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as macrolide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ether .


The molecule <smiles>[K+].O=C1C([O-])=CC1=O</smiles> <smiles>[K+].O=C1C([O-])=CC1=O</smiles> is Moniliformin potassium salt. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#30, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#30.


The molecule <smiles>CC1=C(C=C(C=C1N)[N+](=O)[O-])N</smiles> is a member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4. It has a role as a xenobiotic metabolite.


The molecule <smiles>c1ccc-2c(c1)-c1cccc3c4ccccc4cc-2c13</smiles> <smiles>c1ccc-2c(c1)-c1cccc3c4ccccc4cc-2c13</smiles> is an ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring. It has the role of mutagen . It is also related to or classified as ortho- and peri-fused polycyclic arene .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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 (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-).


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> is A polyprenyl phospho oligosaccharide where alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>CCC1=CSC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> <smiles>CCC1=CSC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(4-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC(=O)c1ccc2C(=O)C3=C(C(=O)c2n1)S(=O)(=O)C=CN3</smiles> <smiles>OC(=O)c1ccc2C(=O)C3=C(C(=O)c2n1)S(=O)(=O)C=CN3</smiles> is an organic heterotricyclic compound, that is 5,10-dioxo-5,10-dihydro-1H-[1,4]thiazino[3,2-g]quinoline 4,4-dioxide substituted at position 7 by a carboxy group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as alkaloid  .    It is also related to or classified as sulfone  . It is also related to or classified as monocarboxylic acid , p-quinones , organic heterotricyclic compound .


The molecule <smiles>ClC1=C(OC)C=C2CC(=CC=CC(OC)C3(O)NC(OC(C(C4C(C(CC(N(C1=C2)C)=O)OC(=O)CCC)(O4)C)C)C3)=O)C</smiles> <smiles>ClC1=C(OC)C=C2CC(=CC=CC(OC)C3(O)NC(OC(C(C4C(C(CC(N(C1=C2)C)=O)OC(=O)CCC)(O4)C)C)C3)=O)C</smiles> is Ansamitocin P 3'. It is also related to or classified as keratan 6'-sulfate , azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](CC2=O)O)CCC4=C3C=CC(=C4)O</smiles> is a 17-oxo steroid that is estrone substituted by an alpha-hydroxy group at position 15. It has a role as a human xenobiotic metabolite and a fungal xenobiotic metabolite. It is a 15alpha-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a member of phenols. It derives from an estrone. It derives from a hydride of an estrane.


The molecule <smiles>CN[C@H](CC(O)=O)C(O)=O</smiles> <smiles>CN[C@H](CC(O)=O)C(O)=O</smiles> is an aspartic acid derivative having an N-methyl substituent and D-configuration. It has the role of neurotransmitter agent . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as amino dicarboxylic acid , secondary amino compound , D-aspartic acid derivative .


The molecule <smiles>[H][C@]12[C@H](OC)[C@]3([H])[C@]4(COC)CN(CC)C1[C@]3([C@H](C[C@H]4O)OC)[C@]1(O)C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]2(OC(C)=O)[C@@]1([H])[C@H]3OC(=O)c1ccccc1</smiles> <smiles>[H][C@]12[C@H](OC)[C@]3([H])[C@]4(COC)CN(CC)C1[C@]3([C@H](C[C@H]4O)OC)[C@]1(O)C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]2(OC(C)=O)[C@@]1([H])[C@H]3OC(=O)c1ccccc1</smiles> is A diterpenoid that is aconitine bearing a 10-hydroxy substituent. Its functional parent is aconitine . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C(=C4)O)O)[O-])O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C(=C4)O)O)[O-])O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 5 of the flavonoid moiety of quercetin 3,7-bis-O-alpha-L-rhamnoside. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12</smiles> <smiles>COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12</smiles> is an organic heterotetracyclic compound that is 3H-furo[2,3-b]pyrano[3,2-f]quinoline carrying a gem-dimethyl group at position 3 as well as two methoxy substituents at positions 5 and 11. It has the role of plant metabolite . It is also related to or classified as quinoline alkaloid , aromatic ether , organic heterotetracyclic compound .


The molecule <smiles>CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C</smiles> is a carbamate ester, a member of 1-benzofurans and an ethyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.


The molecule <smiles>CC1(C)CC(CCCl)C(=O)O1</smiles> <smiles>CC1(C)CC(CCCl)C(=O)O1</smiles> is A butan-4-olide having a 2-chloroethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as organochlorine compound  . It is also related to or classified as butan-4-olide .


The molecule <smiles>OC(=O)c1ccc2C(=O)C3=C(NCCS3(=O)=O)C(=O)c2n1</smiles> <smiles>OC(=O)c1ccc2C(=O)C3=C(NCCS3(=O)=O)C(=O)c2n1</smiles> is an organic heterotricyclic compound,  that is 3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinoline-5,10 dione S,S-dioxide substituted at position 7 by a carboxyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as alkaloid  .    It is also related to or classified as sulfone  . It is also related to or classified as monocarboxylic acid , p-quinones , organic heterotricyclic compound .


The molecule <smiles>C=CC#Cc1ccc(s1)-c1cccs1</smiles> <smiles>C=CC#Cc1ccc(s1)-c1cccs1</smiles> is A member of the class of  2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5. It has the role of plant metabolite . It is also related to or classified as 2,2'-bithiophenes , enyne .


The molecule <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@@H]([C@@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@@H]([C@@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is (3-fluorophenyl)-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 18:1 in which the acyl group is at position 1 is elaidoyl [(9E)-octadec-9-enoyl] and the hydoxy group at position 2 is unsubstituted. It has a role as an epitope.


The molecule <smiles>C(CC(=O)[O-])C(=O)C(=O)[O-]</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).


The molecule <smiles>[C@]12([C@](C([C@@H](O)CC1)(C)C)(C[C@H](O)[C@@]3([C@@]2(CC\C(\[C@@H]3C)=C/C(OCCN(C)C)=O)[H])[H])[H])C</smiles> <smiles>[C@]12([C@](C([C@@H](O)CC1)(C)C)(C[C@H](O)[C@@]3([C@@]2(CC\C(\[C@@H]3C)=C/C(OCCN(C)C)=O)[H])[H])[H])C</smiles> is A tricyclic diterpenoid that is is isolated from several plant species including Erythrophleum guineense and Erythrophleum ivorense. It is toxic with a digitalis like effect on the heart and a strong local anesthetic action. It has the role of local anaesthetic . It has the role of cardiotonic drug . It has the role of antiseptic drug . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It has the role of plant metabolite . It is also related to or classified as diol  .  It is also related to or classified as enoate ester  . It is also related to or classified as tertiary amino compound , tricyclic diterpenoid .


The molecule <smiles>C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C</smiles> is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-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>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an ADP-L-glycero-D-manno-heptose having beta-configuration at the anomeric centre of the heptose. It is a conjugate acid of ADP-L-glycero-beta-D-manno-heptose(2-) . It is also related to or classified as ADP-L-glycero-D-manno-heptose  .


The molecule <smiles>COc1c(ccc(O)c1C(=O)c1c(O)cc(C)cc1C1OC(=O)c2c(Oc3c(O)cc(C)cc3C1O)ccc(C(CC(C)C)OC(C)=O)c2OC)C(O)CC(C)C</smiles> <smiles>COc1c(ccc(O)c1C(=O)c1c(O)cc(C)cc1C1OC(=O)c2c(Oc3c(O)cc(C)cc3C1O)ccc(C(CC(C)C)OC(C)=O)c2OC)C(O)CC(C)C</smiles> is A dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor . It has the role of Penicillium metabolite .  It is also related to or classified as lactone  .   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 benzophenones , polyphenol , aromatic ether , dibenzodioxonine .


The molecule <smiles>S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5</smiles> <smiles>S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5</smiles> is A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively. It has the role of bone density conservation agent . It has the role of estrogen receptor modulator . It has the role of estrogen antagonist . It is also related to or classified as phenols  . It is also related to or classified as 1-benzothiophenes , N-oxyethylpiperidine , aromatic ketone .


The molecule <smiles>O1C(OC(C(O)C2=CC=CC=C2)C3=CC=CC=C3)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC(C(O)C2=CC=CC=C2)C3=CC=CC=C3)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-(2-hydroxy-1,2-diphenylethoxy)oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\\C=C/CCCCC</smiles> is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (10Z,12Z)-octadecadienoyl respectively It has a role as a mouse metabolite. It derives from a dihomolinoleic acid and an octadecanoic acid.


The molecule <smiles>O=C1OC(C=CC(=CC(CC=CC(=CC(C(=O)C(C(O)C(CC(=CC(=O)O)C)C)C)CO)C)C)C)C(C)C=C1</smiles> <smiles>O=C1OC(C=CC(=CC(CC=CC(=CC(C(=O)C(C(O)C(CC(=CC(=O)O)C)C)C)CO)C)C)C)C(C)C=C1</smiles> is Kazusamycin B. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F</smiles> is (8S,9S,10R)-9-[4-(1-cyclohexenyl)phenyl]-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1</smiles> <smiles>[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1</smiles> is A diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. Its functional parent is aconitane . It is also related to or classified as diterpenoid  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C=4C(OC)=CC(OC)=C(OC)C4)=C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C=4C(OC)=CC(OC)=C(OC)C4)=C2)CO</smiles> is Caviunin 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CC1=CCC(=C(C)C)CC1</smiles> is a p-menthadiene with double bonds at positions 1 and 4(8). It has a role as a sedative, an insect repellent, a plant metabolite and a volatile oil component.


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C</smiles> is a 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a 12alpha-hydroxy steroid, a dihydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate.


The molecule <smiles>CC(=O)NN</smiles> <smiles>CC(=O)NN</smiles> is A carbohydrazide that is hydrazine in which one of the hydrogens is replaced by an acetyl group. It has the role of drug metabolite . It is also related to or classified as carbohydrazide  .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative having an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a conjugate acid of heptosyl-(KDO)2-lipid A(6-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3C(O)C(OC(=O)c12)c1cc(C)cc(O)c1C(=O)c1c(O)ccc(CC=C(C)C)c1O)C(CC(C)C)OC(C)=O</smiles> <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3C(O)C(OC(=O)c12)c1cc(C)cc(O)c1C(=O)c1c(O)ccc(CC=C(C)C)c1O)C(CC(C)C)OC(C)=O</smiles> is A dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It is one of the 8 possible diastereomers of AS-186c. However the exact stereochemistry of the compound is unknown. It has the role of antimicrobial agent . It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor . It has the role of Penicillium metabolite .  It is also related to or classified as lactone  .   It is also related to or classified as acetate ester  . It is also related to or classified as benzophenones , polyphenol , aromatic ether , dibenzodioxonine .


The molecule <smiles>O=C1NC2(C(=O)OC2C1C)C(O)C(C)C</smiles> <smiles>O=C1NC2(C(=O)OC2C1C)C(O)C(C)C</smiles> is Clasto-Lactacystin beta-lactone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z)-eicosatetraenoyl and (9Z,12Z)-octadecadienoyl respectively. It derives from an arachidonic acid and a linoleic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-36:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-36:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.


The molecule <smiles>CC/C=C/CC(=O)C</smiles> is a methyl ketone heptan-2-one carrying a double bond at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.


The molecule <smiles>c1ccc2c(c1)c1cccc3ccc4cccc2c4c13</smiles> <smiles>c1ccc2c(c1)c1cccc3ccc4cccc2c4c13</smiles> is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. It has the role of mutagen . It has the role of carcinogenic agent . It is also related to or classified as ortho- and peri-fused polycyclic arene .


The molecule <smiles>C(C(C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is a 3-phosphoglycerate and a phosphoglycerate. It is a conjugate base of a 3-phosphoglycerate(2-) and a 3-phosphoglyceric acid.


The molecule <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3C(O)C(OC(=O)c12)c1cc(C)cc(O)c1C(=O)c1c(O)ccc(CC=C(C)C)c1O)C(CC(C)C)OC(C)=O</smiles> <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3C(O)C(OC(=O)c12)c1cc(C)cc(O)c1C(=O)c1c(O)ccc(CC=C(C)C)c1O)C(CC(C)C)OC(C)=O</smiles> is A dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has the role of antimicrobial agent . It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor . It has the role of Penicillium metabolite .  It is also related to or classified as lactone  .   It is also related to or classified as acetate ester  . It is also related to or classified as benzophenones , polyphenol , aromatic ether , dibenzodioxonine .


The molecule <smiles>OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3. It has the role of fundamental metabolite . Its functional parent is D-fructofuranose . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C12=C(C(C(C(O)=O)=CN1C3=CC=C(C=C3)F)=O)C=C(F)C(=C2)N4CCN(CC4)C</smiles> <smiles>C12=C(C(C(C(O)=O)=CN1C3=CC=C(C=C3)F)=O)C=C(F)C(=C2)N4CCN(CC4)C</smiles> is A quinolone that is pefloxacin in which the ethyl group at position 1 of the quinolone has been replaced by a p-fluorophenyl group. A broad-spectrum antibiotic effective against both Gram-positive and Gram-negative bacteria, it is used (usually as the monohydrochloride salt) for the treatment of bacterial infections in dogs. It has the role of Mycoplasma genitalium metabolite . It has the role of antibacterial drug .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as quinolone , monocarboxylic acid , N-alkylpiperazine , N-arylpiperazine , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>S(C1=NNC(=N1)N)CC(=O)OC2C3(C(CCC4(C3C(=O)CC4)C(C)C(C(C2)(CC)C)O)C)C</smiles> <smiles>S(C1=NNC(=N1)N)CC(=O)OC2C3(C(CCC4(C3C(=O)CC4)C(C)C(C(C2)(CC)C)O)C)C</smiles> is Azamulin. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#22 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#22 and a (3R)-3,13-dihydroxytridecanoic acid. It is a conjugate acid of a bhos#22(1-).


The molecule <smiles>Cn1c(N)ccnc1=O</smiles> <smiles>Cn1c(N)ccnc1=O</smiles> is A pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 3 is substituted by a methyl group. It has the role of metabolite . Its functional parent is cytosine . It is also related to or classified as methylcytosine , pyrimidone , aminopyrimidine .


The molecule <smiles>O=C1C(=C(OC)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)C)C4=C(O)C5=C(OC(C)=CC5=O)C=6C4=CC(OC)=CC6OC</smiles> <smiles>O=C1C(=C(OC)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)C)C4=C(O)C5=C(OC(C)=CC5=O)C=6C4=CC(OC)=CC6OC</smiles> is Asperpyrone D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a C-nitro compound. It derives from a 4-nitrophenol.


The molecule <smiles>CC(=C)C(=O)Oc1ccc(cc1)C(C)(C)c1ccc(OC(=O)C(C)=C)cc1</smiles> <smiles>CC(=C)C(=O)Oc1ccc(cc1)C(C)(C)c1ccc(OC(=O)C(C)=C)cc1</smiles> is A bisphenol that is bisphenol A condensed with two molecules of methacrylic acid. It has the role of metabolite . Its functional parent is methacrylic acid . Its functional parent is bisphenol A .  It is also related to or classified as enoate ester  . It is also related to or classified as bisphenol .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative having an  L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A. It is a conjugate acid of (heptosyl)2-(KDO)2-lipid A(6-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@H](CC(C)C)OC(C)=O</smiles> <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@H](CC(C)C)OC(C)=O</smiles> is A dibenzodioxocine that is the 1'-O-acetyl derivative of penicillide. It is isolated from Penicillium purpurogenum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has the role of antimicrobial agent . It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor . It has the role of Penicillium metabolite . Its functional parent is AS-186a . It is also related to or classified as lactone  . It is also related to or classified as phenols  .  It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , dibenzodioxocine .


The molecule <smiles>O=C1N(NC2=CC=CC=C2)C(=O)[C@](N1)(C3=CC=CC=C3)C</smiles> <smiles>O=C1N(NC2=CC=CC=C2)C(=O)[C@](N1)(C3=CC=CC=C3)C</smiles> is Fenamidone Metabolite. 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)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CCSCCC(=O)OCCOCCOCCOCCC(=O)NCCSCCCO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a glycopeptide that is the combined B- and T-cell epitope of Candida albicans cell wall beta1,2-mannotriose and the cell wall peptide Fba (derived from fructose-bisphosphate aldolase), the peptide moiety consisting of the amino acid sequence Tyr-Gly-Lys-Asp-Val-Lys-Asp-Leu-Phe-Asp-Tyr-Ala-Gln-Glu. It has a role as an epitope. It is a glycopeptide and an azide.


The molecule <smiles>CCCCCCCCCCCC(=O)C</smiles> is a methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite and a flavouring agent. It derives from a hydride of a tridecane.


The molecule <smiles>CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)OC(=O)/C=C/C4=CC=C(C=C4)O)C)(C)C/C=C(/C)\\C=C</smiles> is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a cinnamate ester and a butyrate ester.


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. It is a conjugate base of a L-histidinium(1+). It is a conjugate acid of a L-histidinate(1-). It is an enantiomer of a D-histidine. It is a tautomer of a L-histidine zwitterion.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3. It is also related to or classified as lipid A oxoanion .


The molecule <smiles>C1=CC(=C(C=C1CO)O)C=O</smiles> is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group. It is a member of benzaldehydes, a member of phenols and an aromatic primary alcohol. It derives from a salicylaldehyde.


The molecule <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@@H](O)CC(C)C</smiles> <smiles>COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@@H](O)CC(C)C</smiles> is A dibenzodioxocine that is 5H,7H-dibenzo[b,g][1,5]dioxocin-5-one substituted by a hydroxy group at position 11, a (1S)-1-hydroxy-3-methylbutyl group at position 3 and a methoxy and a methyl group at positions 4 and 9 respectively. It is isolated from the culture broth of Penicillium asperosporum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has the role of antimicrobial agent . It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor . It has the role of Penicillium metabolite . It is also related to or classified as lactone  . It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether , dibenzodioxocine .


The molecule <smiles>S1(=O)(=O)C(C(C(=O)[O-])C2C1CC2=O)(C)C.S1C(C(C(=O)[O-])N2C1C(NC(=O)C(N)C3=CC=CC=C3)C2=O)(C)C.[Na+].[Na+]</smiles> <smiles>S1(=O)(=O)C(C(C(=O)[O-])C2C1CC2=O)(C)C.S1C(C(C(=O)[O-])N2C1C(NC(=O)C(N)C3=CC=CC=C3)C2=O)(C)C.[Na+].[Na+]</smiles> is Ampicillin Sodium Mixture With Sulbactam Sodium. It is also related to or classified as penicillin  .


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=CC4=C(O3)C=CC(=C4)CCCO</smiles> is a member of the class of 1-benzofurans that is egonol in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a primary alcohol. It derives from an egonol. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>O.O.[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\c1csc(N)n1)C(O)=O</smiles> <smiles>O.O.[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\c1csc(N)n1)C(O)=O</smiles> is the dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections. It has the role of antibacterial drug . It is also related to or classified as hydrate .


The molecule <smiles>[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\c1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\c1csc(N)n1)C(O)=O</smiles> is A third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)[O-])OO</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine.


The molecule <smiles>CC(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)C)OC</smiles> is a phenyl acetate that is the diacetate derivative of coniferol. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a coniferol.


The molecule <smiles>CCCCCC(C(CC=O)SCC(C(=O)NCC(=O)O)N)O</smiles> is a dipeptide that is cysteinylglycine in which the thiol hydrogen has been replaced by a 4-hydroxy-1-oxononan-3-yl group. It has a role as a Brassica napus metabolite. It is a dipeptide, a hydroxyaldehyde, an aliphatic sulfide and a secondary alcohol.


The molecule <smiles>[H]C(=O)CCCNC(=O)CC[C@H](N)C(O)=O</smiles> <smiles>[H]C(=O)CCCNC(=O)CC[C@H](N)C(O)=O</smiles> is an L-glutamine derivative that is L-glutamine in which a hydrogen attached to the amide nitrogen is replaced by a 4-oxobutyl group. It has the role of Escherichia coli metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as L-glutamine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>O[C@@H]([C@H](O)C(O)=O)C(O)=O</smiles> <smiles>O[C@@H]([C@H](O)C(O)=O)C(O)=O</smiles> is the D-enantiomer of tartaric acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of D-tartrate(1-) . It is also related to or classified as 2,3-dihydroxybutanedioic acid  .


The molecule <smiles>CC1(C)Oc2c(O)cc(O)c3-c4oc5cc(O)cc(O)c5c(=O)c4CC1c23</smiles> <smiles>CC1(C)Oc2c(O)cc(O)c3-c4oc5cc(O)cc(O)c5c(=O)c4CC1c23</smiles> is an extended flavonoid that is 5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one substituted by hydroxy groups at positions 1, 3, 8 and 10 and geminal methyl groups at position 5. It is isolated from the tree barks of Artocarpus lanceifolius and exhibits cytotoxicity against human murine leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polyphenol , organic heteropentacyclic compound , extended flavonoid .


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=C(C=C3)Cl)[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)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 4-chloro-N-[(3S,9S,10R)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl.Cl.O=C(NC1=CN(C)C(=C1)C(=O)NCCC(=N)N)C=2N(C=C(C2)NC(=O)CN=C(N)N)C</smiles> <smiles>Cl.Cl.O=C(NC1=CN(C)C(=C1)C(=O)NCCC(=N)N)C=2N(C=C(C2)NC(=O)CN=C(N)N)C</smiles> is Netropsin Dihydrochloride. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>Cc1c(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)[nH]c(=O)[nH]c1=O</smiles> <smiles>Cc1c(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)[nH]c(=O)[nH]c1=O</smiles> is A pyrimidone that is thymine which is substituted at position 6 by a [(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl group. Its functional parent is thymine . It is also related to or classified as primary alcohol  . It is also related to or classified as pyrimidone .


The molecule <smiles>C[C@H](CCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is caproic acid in which the 5-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a hexanoic acid.


The molecule <smiles>[Cl-].CC(=O)OCC[N+](C)(C)C</smiles> <smiles>[Cl-].CC(=O)OCC[N+](C)(C)C</smiles> is the chloride salt of acetylcholine, and a parasympatomimetic drug. It is also related to or classified as quaternary ammonium salt .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O</smiles> is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It is a conjugate acid of a N-acetyl-beta-D-galactosamine 6-sulfate(1-).


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl)-lipid IVA; major species at pH 7.3. It is also related to or classified as an acyl-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-)  . It is also related to or classified as lipid A oxoanion .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N</smiles> is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.


The molecule <smiles>COc1cc2oc3-c4ccc(O)cc4OC(Cc3c(=O)c2c(O)c1\C=C\C(C)C)C(C)=C</smiles> <smiles>COc1cc2oc3-c4ccc(O)cc4OC(Cc3c(=O)c2c(O)c1\C=C\C(C)C)C(C)=C</smiles> is an extended flavonoid that is 6,7-dihydro-8H-chromeno[3,2-d][1]benzoxepin-8-one substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 11, a (1E)-3-methylbut-1-en-1-yl group at position 10 and a prop-1-en-2-yl at position 6. It is isolated from the woods of Artocarpus elasticus and shows moderate cytotoxicity against murine leukemia P-388 cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as aromatic ether , organic heterotetracyclic compound , extended flavonoid .


The molecule <smiles>O=C1OC2C3=C(C(OC(=O)C(=CC)C)C(C3C(OC(=O)C)(C)CC(C2(C1(O)C)O)OC(=O)CCC)OC(=O)CCCCC)C</smiles> <smiles>O=C1OC2C3=C(C(OC(=O)C(=CC)C)C(C3C(OC(=O)C)(C)CC(C2(C1(O)C)O)OC(=O)CCC)OC(=O)CCCCC)C</smiles> is Thapsigargicin. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(C(=O)O)O</smiles> is uridine bearing an additional carboxy(hydroxy)methyl substituent at position 5. It is a member of uridines and a 2-hydroxy monocarboxylic acid.


The molecule <smiles>C1=CC(=CC=C1C(=O)OCC2=CC=CC=C2)O</smiles> <smiles>C1=CC(=CC=C1C(=O)OCC2=CC=CC=C2)O</smiles> is Benzyl parahydroxybenzoate. It is also related to or classified as benzoate ester , benzyl ester .


The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C(=O)O</smiles> is a monocarboxylic acid that is propanoic acid substituted at position 2 by a (1S,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid precursor of the antimalarial drug, artemisinin. It has a role as a plant metabolite. It is a carbobicyclic compound, a monocarboxylic acid, a member of octahydronaphthalenes and a sesquiterpenoid. It is a conjugate acid of a dihydroartemisinate.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z)-icosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosadienoate. It is a conjugate base of an (11Z,14Z)-icosadienoic acid.


The molecule <smiles>OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3. Its functional parent is D-psicose . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the 1-acyl group is octadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2.


The molecule <smiles>CC1(C)Oc2cc(O)c3c(oc(cc3=O)-c3ccc(O)c(O)c3)c2C=C1</smiles> <smiles>CC1(C)Oc2cc(O)c3c(oc(cc3=O)-c3ccc(O)c(O)c3)c2C=C1</smiles> is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell lines like breast adenocarcinoma, ovarian carcinoma, ileocecal carcinoma and melanoma. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as trihydroxyflavone , extended flavonoid , pyranochromane .


The molecule <smiles>Cl.S(C(CNC(=O)C(N)C(C)C)(C)C)CC(=O)OC1C2(C(CCC3(C2C(=O)CC3)C(C)C(C(C1)(C=C)C)O)C)C</smiles> <smiles>Cl.S(C(CNC(=O)C(N)C(C)C)(C)C)CC(=O)OC1C2(C(CCC3(C2C(=O)CC3)C(C)C(C(C1)(C=C)C)O)C)C</smiles> is Valnemulin hydrochloride. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O</smiles> is (2R)-4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-alpha-phenylglycine; major species at pH 7.3. It is a tautomer of a D-alpha-phenylglycine.


The molecule <smiles>CNC(=O)Oc1cccc2OC(C)(C)Oc12</smiles> <smiles>CNC(=O)Oc1cccc2OC(C)(C)Oc12</smiles> is bendiocarb. It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester , benzodioxoles .


The molecule <smiles>N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F</smiles> <smiles>N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F</smiles> is A  triazolopyrazine that exhibits  hypoglycemic activity. It has the role of hypoglycemic agent . It has the role of xenobiotic . It has the role of serine proteinase inhibitor . It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor . It has the role of environmental contaminant . It is also related to or classified as triazolopyrazine , trifluorobenzene .


The molecule <smiles>[H][C@]12[C@@H](CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H])OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H])OC(C)=O</smiles> is an organic heteropentacyclic compound that is caranine in which the hydroxy group is acetylated. It has the role of plant metabolite . Its functional parent is caranine . It is also related to or classified as alkaloid  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>CC1=NC=C(C(=C1O)CN)CO</smiles> is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It is a hydroxymethylpyridine, a monohydroxypyridine, an aminoalkylpyridine and a vitamin B6. It is a conjugate base of a pyridoxaminium(1+).


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)CCC[N+](C)(C)C</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)CCC[N+](C)(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-trimethylammoniobutanoic acid. Its functional parent is coenzyme A . Its functional parent is 4-(trimethylammonio)butanoic acid . It is a conjugate acid of gamma-butyrobetainyl-CoA(3-) . It is also related to or classified as acyl-CoA  . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1\C=C\C(C)C</smiles> <smiles>COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1\C=C\C(C)C</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl group at position 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>S1(=O)CC(SC=2SC3C(C(O)C)C(N3C2C(=O)O)=O)CC1</smiles> <smiles>S1(=O)CC(SC=2SC3C(C(O)C)C(N3C2C(=O)O)=O)CC1</smiles> is Sulopenem. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is trianion of all-trans-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an all-trans-undecaprenyl diphosphate.


The molecule <smiles>CCCCCCCCCCC[C@@H](CC(=O)[O-])O</smiles> is a (3S)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3S)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoic acid. It is an enantiomer of a (R)-3-hydroxytetradecanoate.


The molecule <smiles>COc1cc(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O</smiles> <smiles>COc1cc(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O</smiles> is A spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid. Its functional parent is trans-sinapic acid . Its functional parent is trans-ferulic acid . It is also related to or classified as spermidine hydroxycinnamic acid conjugate .


The molecule <smiles>COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)[C@@H](CC[C@]4(C)[C@@]3(O)Cc2c(=O)o1)OC(C)=O</smiles> <smiles>COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)[C@@H](CC[C@]4(C)[C@@]3(O)Cc2c(=O)o1)OC(C)=O</smiles> is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate substituted by hydroxy groups at positions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3R,4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has the role of antimicrobial agent . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of Penicillium 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 aromatic ether , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)[O-].[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapic with 1 mol eq. of ammonia. It contains a (R)-imazapic(1-). It is an enantiomer of a (S)-imazapic-ammonium.


The molecule <smiles>Cc1cccc(C(O)=O)c1O</smiles> <smiles>Cc1cccc(C(O)=O)c1O</smiles> is A monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position. It has the role of bacterial xenobiotic metabolite . Its functional parent is salicylic acid . It is a conjugate acid of 3-methylsalicylate . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CC(=O)O</smiles> is a member of the class of indole-3-acetic acids that is indole-3-acetic acid substituted by a hydroxy group at C-5. It has a role as a drug metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a (5-hydroxyindol-3-yl)acetate.


The molecule <smiles>COC1=CC=CC2=C1N3C[C@@]45C[C@H]6[C@]3([C@]27CCN8[C@H]7[C@@]9(C6)CCO[C@H]9CC8)O[C@H]4N1CC[C@@]23[C@@H]1[C@@]1([C@H]5OCC1)CC(=C2NC1=CC=CC=C31)C(=O)OC</smiles> is a polycyclic indole alkaloid that is obtained from the root bark of Voacanga africana. It has a role as a plant metabolite. It is an indole alkaloid, an organic heteropolycyclic compound, an aromatic ether, a spiro compound, a bridged compound and a methyl ester.


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)I)CC(=O)NCCC(=O)NCC(=O)NCC(=O)O</smiles> is a tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen. It is a tripeptide and a member of 2-nitrophenols.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O</smiles> is a beta-D-glucosylceramide in which the ceramide N-acyl group is specified as octanoyl. It is an organic molecular entity, a C8 beta-D-glycosyl N-acylsphingosine and a beta-D-glucosyl-N-acylsphingosine.