The molecule <smiles>C=1(C=CC=CC1)CC(C)N</smiles> <smiles>C=1(C=CC=CC1)CC(C)N</smiles> is A primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group. It is also related to or classified as primary amine  .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(C=O)C(C)C</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(C=O)C(C)C</smiles> is A dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as dicarboxylic acid diamide .


The molecule <smiles>Cc1ncc(cc1O)C([O-])=O</smiles> <smiles>Cc1ncc(cc1O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxy-6-methylpyridine-3-carboxylic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-isoconazole and nitric acid. It contains a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole nitrate.


The molecule <smiles>Oc1ccc2c(c1)occ(O)c2=O</smiles> <smiles>Oc1ccc2c(c1)occ(O)c2=O</smiles> is 3,7-dihydroxychromen-4-one. It has the role of metabolite . It is also related to or classified as chromones .


The molecule <smiles>[O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is dicarboxylate anion of N(2)-malonyl-D-tryptophan. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C(C1=CC2=C(C=C1)OCO2)C(NCC)C</smiles> <smiles>C(C1=CC2=C(C=C1)OCO2)C(NCC)C</smiles> is A secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. It is also related to or classified as benzodioxoles , secondary amino compound .


The molecule <smiles>COC1=C(C=C(C=C1)/C=C/CO)OC</smiles> is a primary alcohol that is cinnamyl alcohol substituted by methoxy groups at positions 3' and 4' respectively. It is a dimethoxybenzene and a primary alcohol. It derives from an (E)-cinnamyl alcohol.


The molecule <smiles>Oc1ccc-2c(OCC(=O)Cc3cc(O)c(O)cc-23)c1</smiles> <smiles>Oc1ccc-2c(OCC(=O)Cc3cc(O)c(O)cc-23)c1</smiles> is protosappanin A. It has the role of metabolite . It is also related to or classified as catechols  .


The molecule <smiles>CSC(=O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>CSC(=O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as thioester  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3S2=O</smiles> is a member of the class of dibenzothiophenes that is the 5-oxo derivative of dibenzothiophene. It has a role as a metabolite. It derives from a dibenzothiophene.


The molecule <smiles>Oc1ccc(C[C@@]2(O)COc3cc(O)ccc3C2=O)cc1</smiles> <smiles>Oc1ccc(C[C@@]2(O)COc3cc(O)ccc3C2=O)cc1</smiles> is A  homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by hydroxy groups at positions 3 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoisomer). It has been isolated from Caesalpinia sappan. It has the role of plant metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as polyphenol , homoisoflavonoid .


The molecule <smiles>C1C(O[Fe]2OC(CN1CC(O2)=O)=O)=O</smiles> <smiles>C1C(O[Fe]2OC(CN1CC(O2)=O)=O)=O</smiles> is an iron chelate resulting from the combination of equimolar amounts of iron(3+) and nitrilotriacetate(3-). It has the role of mutagen . It has the role of carcinogenic agent . It is also related to or classified as iron chelate .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)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)CO)O)O)O</smiles> is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.


The molecule <smiles>CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O</smiles> <smiles>CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O</smiles> is A thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridines , thienothiazine , heteroaryl hydroxy compound .


The molecule <smiles>[H][C@@]12OC(C)(C)O[C@@]1(COc1cc(O)ccc21)Cc1ccc(O)c(O)c1</smiles> <smiles>[H][C@@]12OC(C)(C)O[C@@]1(COc1cc(O)ccc21)Cc1ccc(O)c(O)c1</smiles> is Isopropylidene derivative of sappanol. It has the role of metabolite . It is also related to or classified as 1-benzopyran .


The molecule <smiles>C([C@@H](C)C1=CC=C(C=C1)N2C(CCC2)=O)(NC3=NNC(=C3)C4CC4)=O</smiles> <smiles>C([C@@H](C)C1=CC=C(C=C1)N2C(CCC2)=O)(NC3=NNC(=C3)C4CC4)=O</smiles> is A carboxamide resulting from the formal condensation of the primary amino group of 5-cyclopropyl-1H-pyrazol-3-amine with the carboxy group of (2S)-2-phenylpropanoic acid in which the phenyl ring is substituted at the para position by a 2-oxopyrrolidin-1-yl group. A CDK2 inhibitor with antineoplastic activity. It has the role of antineoplastic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as pyrazoles , cyclopropanes .


The molecule <smiles>C([C@@H](CO)O)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S-enantiomer). It is a 2-oxo monocarboxylic acid, a ketoaldonic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a pentonic acid. It derives from a D-arabinonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-arabinonate. It is an enantiomer of a 2-dehydro-3-deoxy-L-arabinonic acid.


The molecule <smiles>COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C</smiles> <smiles>COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C</smiles> is Mibefradil. It has the role of T-type calcium channel blocker . It is also related to or classified as tetralins .


The molecule <smiles>OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O</smiles> <smiles>OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O</smiles> is A purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used as a medication to treat HIV/AIDS. It has the role of geroprotector . It has the role of antimetabolite . It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor . It is also related to or classified as purine 2',3'-dideoxyribonucleoside .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2([C@H](O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2([C@H](O)C1)C)[H])[H])[H]</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-estradiol 3-glucosiduronic acid.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)C</smiles> is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-pentaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-pentaprenyl diphosphate.


The molecule <smiles>[O-]C(=O)CN(CC([O-])=O)CC([O-])=O</smiles> <smiles>[O-]C(=O)CN(CC([O-])=O)CC([O-])=O</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of nitrilotriacetic acid. It is also related to or classified as tricarboxylic acid trianion , NTA .


The molecule <smiles>Oc1ccc2C(=O)[C@H](Cc3ccc(O)c(O)c3)COc2c1</smiles> <smiles>Oc1ccc2C(=O)[C@H](Cc3ccc(O)c(O)c3)COc2c1</smiles> is A  homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by a hydroxy group at position 7 and a (3,4-dihydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoiosmer). it has been isolated from Caesalpinia sappan. It has the role of plant metabolite . It is also related to or classified as polyphenol , homoisoflavonoid .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of N(omega)-(ADP-D-ribosyl)-L-arginine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1=CC(=C(C(=C1)O)O)CCC(=O)[O-]</smiles> is the conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid. It derives from a propionate. It is a conjugate base of a 3-(2,3-dihydroxyphenyl)propanoic acid.


The molecule <smiles>O[C@@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1</smiles> <smiles>O[C@@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1</smiles> is A  homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4R-stereoisomer). It has been isolated from Caesalpinia sappan. It has the role of plant metabolite . It is also related to or classified as polyphenol , homoisoflavonoid .


The molecule <smiles>CN(C)CCOC(=O)[C@H](C1=CC=CC=C1)C2(CCCC2)O.Cl</smiles> is the hydrochloride salt of (R)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (R)-cyclopentolate. It is an enantiomer of a (S)-cyclopentolate hydrochloride.


The molecule <smiles>N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is the pyranose form of D-glucosamine 6-phosphate. It is a conjugate acid of 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-) . It is also related to or classified as D-glucosamine 6-phosphate .


The molecule <smiles>O[C@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1</smiles> <smiles>O[C@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1</smiles> is A homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4S-stereoisomer). It has been isolated from Caesalpinia sappan. It has the role of plant metabolite . It is also related to or classified as polyphenol , homoisoflavonoid .


The molecule <smiles>CCC(C)NC1=NC(=NC(=N1)NCC)Cl</smiles> is a diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine.


The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(C[C@H]([NH3+])C([O-])=O)cnc12</smiles> <smiles>C\C(CO)=C/CNc1ncnc2n(C[C@H]([NH3+])C([O-])=O)cnc12</smiles> is zwitterionic form of L-lupinic acid having an anionic carboxy group and a protonated nitrogen. It is a conjugate acid of L-lupinate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C=12C(=CC(O)=CC1)OC[C@]3(C2=C4C(C3)=CC(=O)C(=C4)O)O</smiles> <smiles>C=12C(=CC(O)=CC1)OC[C@]3(C2=C4C(C3)=CC(=O)C(=C4)O)O</smiles> is A organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has the role of antioxidant . It has the role of biological pigment . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of histological dye . It has the role of EC 3.4.24.24 (gelatinase A) inhibitor . It is also related to or classified as tertiary alcohol  . It is also related to or classified as enol  . It is also related to or classified as phenols  .  It is also related to or classified as quinomethanes  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C[C@H]([NH3+])CC(=O)CC([O-])=O</smiles> <smiles>C[C@H]([NH3+])CC(=O)CC([O-])=O</smiles> is zwitterionic form of (5S)-5-amino-3-oxohexanoic acid. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2</smiles> is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a uracil.


The molecule <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CO)O</smiles> <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CO)O</smiles> is Inosamycin C. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>O[C@H]1COc2cc(O)ccc2C1=O</smiles> <smiles>O[C@H]1COc2cc(O)ccc2C1=O</smiles> is (S)-3,7-dihydroxychroman-4-one. It has the role of metabolite . It is also related to or classified as chromones .


The molecule <smiles>C1(C(NC(C1[NH3+])=O)CC=2C=CC(=CC2)O)(C)C</smiles> <smiles>C1(C(NC(C1[NH3+])=O)CC=2C=CC(=CC2)O)(C)C</smiles> is A primary ammonium ion that is the conjugate acid of  3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)O)O)O</smiles> is the branched decasaccharide formed when two molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages.


The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O</smiles> <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O</smiles> is A precorrin carboxylic acid anion that is the hexaanionic form of precorrin-3B. It is a conjugate acid of precorrin-3B(7-) . It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC(=N2)[C@@H](C)NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC1=O</smiles> <smiles>CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC(=N2)[C@@H](C)NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC1=O</smiles> is Grassypeptolide G. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a dTDP-D-fucose in which the anomeric centre of the fucose fragment has alpha-configuration. It derives from an alpha-D-fucose. It is a conjugate acid of a dTDP-alpha-D-fucose(2-).


The molecule <smiles>CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC1=N2)C(C)C</smiles> <smiles>CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC1=N2)C(C)C</smiles> is Grassypeptolide F. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>[NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is A 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate in which the anomeric centre has alpha-configuration. It is also related to or classified as 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-)  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.


The molecule <smiles>CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O</smiles> is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3, 11 and 14 respectively by oxo, hydroxy and methoxy groups. It is found in Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, an aromatic ether, a cyclic ketone and a carbotricyclic compound.


The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O</smiles> <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O</smiles> is Dolastatin 12. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an ADP-aldose having ribose as the aldose fragment. It is a conjugate acid of D-ribofuranosyl-ADP(2-) . It is also related to or classified as ADP-aldose  .


The molecule <smiles>C[C@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O</smiles> is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (R)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has a role as an anti-inflammatory agent and an immunomodulator. It is an enantiomer of a (S)-lisofylline.


The molecule <smiles>[C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](CC)O)O1</smiles> <smiles>[C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](CC)O)O1</smiles> is A polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional (18R)-hydroxy and (5S,6S)-epoxy groups. It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as icosanoid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>CCC[C@H]1NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC</smiles> <smiles>CCC[C@H]1NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC</smiles> is Ibu-epidemethoxylyngbyastatin 3. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O</smiles> <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O</smiles> is an amino octasaccharide comprising four D-GlcNS(6S) residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is also related to or classified as oligosaccharide sulfate , carbohydrate acid derivative , amino octasaccharide .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of one thymidine, one deoxyguanidine and two deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGC.


The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)CO)O)O1)NS(O)(=O)=O)O)CO</smiles> <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)CO)O)O1)NS(O)(=O)=O)O)CO</smiles> is an amino octasaccharide comprising four D-GlcNS residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is also related to or classified as oligosaccharide sulfate , carbohydrate acid derivative , amino octasaccharide .


The molecule <smiles>CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O</smiles> <smiles>CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O</smiles> is Grassypeptolide E. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)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)/CCC=C(C)C)NC(=O)C)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=CC=C3)CCCC2</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=CC=C3)CCCC2</smiles> is (3S,9aR)-3-benzyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O</smiles> <smiles>CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O</smiles> is Grassypeptolide D. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C[C@]1(O)c2[nH]c(Cc3[nH]c(\C=C4/N=C(/C=C5\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O</smiles> <smiles>C[C@]1(O)c2[nH]c(Cc3[nH]c(\C=C4/N=C(/C=C5\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O</smiles> is heptacarboxylate anion of precorrin-3B. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, an organosulfonic acid, an ether and an aromatic amide.


The molecule <smiles>CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C(=C)C</smiles> is a bisphenol that is bisphenol A condensed with two molecules of methacrylic acid. It has a role as a metabolite. It is a bisphenol and an enoate ester. It derives from a bisphenol A and a methacrylic acid.


The molecule <smiles>C(=O)(OC)CCCCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(OC)CCCCCCCCCCCCCCCCC</smiles> is Methyl stearate. It has the role of metabolite . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as octadecanoate ester  .


The molecule <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)O)OC</smiles> <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)O)OC</smiles> is A guaiacyl lignin that is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is trans-ferulic acid . Its functional parent is coniferol . It is also related to or classified as guaiacols  . It is also related to or classified as primary alcohol  . It is also related to or classified as 1-benzofurans , guaiacyl lignin , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> is A ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid. It has the role of mouse metabolite . Its functional parent is 2-dehydro-D-gluconic acid . It is a conjugate acid of 6-phospho-2-dehydro-D-gluconate(1-) . It is also related to or classified as ketoaldonic acid phosphate .


The molecule <smiles>C(CCN=C(N)N)CN=C(N)N</smiles> is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane.


The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3OS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O</smiles> <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3OS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O</smiles> is an amino octasaccharide comprising three D-GlcNS(6S) residues, one D-GlcNS(6S) residue, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is also related to or classified as oligosaccharide sulfate , carbohydrate acid derivative , amino octasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC</smiles> is Methyl palmitate. It has the role of metabolite . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>COC1=C(C=CC(=C1)[C@H]([C@H](CO)O)O)O</smiles> is the (-)-(7R,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite.


The molecule <smiles>[H][C@@]12C[C@]3(C)OC(=O)[C@@](O)([C@@H]3C)[C@]1(O)C(=O)C(C)=C2</smiles> <smiles>[H][C@@]12C[C@]3(C)OC(=O)[C@@](O)([C@@H]3C)[C@]1(O)C(=O)C(C)=C2</smiles> is Acremostrictin, rel-. It has the role of metabolite . It is also related to or classified as gamma-lactone  .


The molecule <smiles>C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1=C(N=CN1)CSCCNC(=NC)NC#N</smiles> is a member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. It has a role as a H2-receptor antagonist, a P450 inhibitor, an anti-ulcer drug, an analgesic and an adjuvant. It is a member of guanidines, a member of imidazoles, an aliphatic sulfide and a nitrile.


The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2</smiles> <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2</smiles> is conjugate acid of tropine arising from protonation of the tertiary amino group. It is a conjugate acid of tropine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H][C@@]12C[C@@H](C(C)=O)[C@@]34C[C@]1([H])[C@@](OC)(C(=O)O2)C(O)=C3C(=O)c1c(O)cc(OC)c(O)c1C4=O</smiles> <smiles>[H][C@@]12C[C@@H](C(C)=O)[C@@]34C[C@]1([H])[C@@](OC)(C(=O)O2)C(O)=C3C(=O)c1c(O)cc(OC)c(O)c1C4=O</smiles> is JBIR-85. It has the role of metabolite . It is also related to or classified as anthraquinone .


The molecule <smiles>COc1cc(\C=C\C(O)=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(O)=O)ccc1O</smiles> is A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has the role of antioxidant . It has the role of MALDI matrix material . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of plant metabolite . It has the role of cardioprotective agent . It is a conjugate acid of trans-ferulate . It is also related to or classified as ferulic acid  .


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


The molecule <smiles>CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)CC=C(C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)CC=C(C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)CC=C(C)C)OC.[Fe]</smiles> is an iron(III) hydroxamate based pigment isolated from Aspergillus terreus and later found in Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of pyrazines and a member of indoles.


The molecule <smiles>OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>[H][C@]12O[C@H](C\C=C/C=C/[C@H](O)C\C=C\C=C/C(=O)O[C@H](C)CCC\C=C\1)C[C@@H](O)[C@H]2O</smiles> <smiles>[H][C@]12O[C@H](C\C=C/C=C/[C@H](O)C\C=C\C=C/C(=O)O[C@H](C)CCC\C=C\1)C[C@@H](O)[C@H]2O</smiles> is 13,17-Epoxy-16-hydroxy macrolactin A. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>CC1=CCC(CC1)C(C)C</smiles> is a monoterpene that is cyclohexene carrying methyl and isopropyl substituents at positions 1 and 4 respectively. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\CO)\C)\C)=C(C)C=CC1</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\CO)\C)\C)=C(C)C=CC1</smiles> is A retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is all-trans-retinol .  It is also related to or classified as retinoid  . It is also related to or classified as vitamin A .


The molecule <smiles>[H][C@]12CCC[C@@H](C)OC(=O)\C=C/C=C/C[C@H](O)\C=C\C=C/C[C@H](O)C[C@@H](O)\C=C\[C@]1([H])O2</smiles> <smiles>[H][C@]12CCC[C@@H](C)OC(=O)\C=C/C=C/C[C@H](O)\C=C\C=C/C[C@H](O)C[C@@H](O)\C=C\[C@]1([H])O2</smiles> is 18,19-Epoxy macrolactin A. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>[H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O</smiles> <smiles>[H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O</smiles> is tetraanion of 1,5-dihydrocoenzyme F420 arising from deprotonation of acidic OH groups from carboxylic acid and phosphate functions. It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>CCCC[C@H](C)/C=C(\\C)/C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@@H](C2)C(=C)C=O)C)C(=O)O</smiles> is an eremophilane sesquiterpenoid with anti-HIV-1 activity. It is isolated from Xylaria sp. MF6254. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a carboxylic ester, an enone, a cyclic ketone, an eremophilane sesquiterpenoid, an enal and a dioxo monocarboxylic acid.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O</smiles> is conjugate base of D-ribosylnicotinic acid. It has the role of human metabolite . It is also related to or classified as ammonium betaine .


The molecule <smiles>[H][C@]12C[C@@H](O)C\C=C/C=C/[C@@H](O)C\C=C\C=C/C(=O)O[C@H](C)CCC\C=C\[C@]([H])(O1)[C@@H]2O</smiles> <smiles>[H][C@]12C[C@@H](O)C\C=C/C=C/[C@@H](O)C\C=C\C=C/C(=O)O[C@H](C)CCC\C=C\[C@]([H])(O1)[C@@H]2O</smiles> is 15,17-Epoxy-16-hydroxy macrolactin A. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N)[O-])O)O)N</smiles> is conjugate base of adenosine 5'-phosphoramidate; major species at pH 7.3. It is a conjugate base of an adenosine 5'-phosphoramidate.


The molecule <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1</smiles> <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1</smiles> is trigochinin E. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC(C)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC=NC=C4</smiles> is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2-isopropyloxyphenyl)quinoline-4-carboxylic acid with the amino group of 4-aminopyridine. It is a member of quinolines, an aromatic amide, a monocarboxylic acid amide, an aromatic ether and a member of pyridines.


The molecule <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(C)=O)[C@](OC(=O)c1ccccc1)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1</smiles> <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(C)=O)[C@](OC(=O)c1ccccc1)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1</smiles> is trigochinin B. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1</smiles> <smiles>Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1</smiles> is conjugate base of o-orsellinate depside. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C1=CC=C(C=C1)C(=O)N2C=NC(=C2N)C#N</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by benzoyl and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a N-acylimidazole.


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=C7C[C@H]8C(C7=C2)=CC(OC8(C)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=C7C[C@H]8C(C7=C2)=CC(OC8(C)C)(C)C</smiles> is Shearinine I. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CCC3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> <smiles>[H][C@@]12CCC3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> is sandaracopimaradiene-1alpha,9alpha-diol. It has the role of metabolite . It is also related to or classified as diol  . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2(CO1)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O</smiles> is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a benzoate ester, an enone, a member of isochromenes, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.


The molecule <smiles>C=CCN=C=S</smiles> is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152℃, it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a lachrymator, a metabolite, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent.


The molecule <smiles>[H][C@@]12CCc3cc(C)c(O)cc3C=C1CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CCc3cc(C)c(O)cc3C=C1CC[C@H](O)C2(C)C</smiles> is 1,2-dihydroheudelotinol. It has the role of metabolite . It is also related to or classified as hydroxytoluene  .


The molecule <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> is Inosamycin A. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C(C(=O)O)N(CC(=O)O)CC(=O)O.[Fe]</smiles> is an iron chelate resulting from the combination of equimolar amounts of iron(3+) and nitrilotriacetate(3-). It has a role as a carcinogenic agent and a mutagen. It contains a nitrilotriacetate(3-) and an iron(3+).


The molecule <smiles>N[C@@H](CC(Cl)=C)C(O)=O</smiles> <smiles>N[C@@H](CC(Cl)=C)C(O)=O</smiles> is an alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration. Its functional parent is pent-4-enoic acid . It is a conjugate acid of L-2-amino-4-chloropent-4-enoate . It is also related to or classified as organochlorine compound  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)CO</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)CO</smiles> is 18-hydroxymanool. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])[C@H]([C@@]4(CC(=O)[O-])C)CCC([O-])=O)[C@H]([C@@]2(CC([O-])=O)C)CCC([O-])=O</smiles> <smiles>C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])[C@H]([C@@]4(CC(=O)[O-])C)CCC([O-])=O)[C@H]([C@@]2(CC([O-])=O)C)CCC([O-])=O</smiles> is the x-ref from CHEBI:132253 to MetaCyc CPD-17068 is wrong. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 25. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a 25-hydroxy steroid, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>[H][C@@]1(CCc2c(C=C)c(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C</smiles> <smiles>[H][C@@]1(CCc2c(C=C)c(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C</smiles> is 3,4-seco-sonderianol. It has the role of metabolite . It is also related to or classified as tetralins .


The molecule <smiles>C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.


The molecule <smiles>CC(\C=C/C(O)=O)=C\C(O)=O</smiles> <smiles>CC(\C=C/C(O)=O)=C\C(O)=O</smiles> is A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group. Its functional parent is cis,cis-muconic acid . It is also related to or classified as polyunsaturated dicarboxylic acid .


The molecule <smiles>[H][C@]1(CCC(C)=CC1=O)[C@@](C)(O)CC\C=C(/C)C(O)C(=O)C=C(C)C</smiles> <smiles>[H][C@]1(CCC(C)=CC1=O)[C@@](C)(O)CC\C=C(/C)C(O)C(=O)C=C(C)C</smiles> is trigohetone, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>N1C=C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2</smiles> <smiles>N1C=C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2</smiles> is an N-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin. It has the role of antioxidant . It has the role of anticonvulsant . It has the role of signalling molecule . It has the role of EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor . It has the role of anti-inflammatory agent . It has the role of capsaicin receptor antagonist . It has the role of human metabolite . Its functional parent is arachidonic acid . It is also related to or classified as N-acylserotonin  . It is also related to or classified as phenols  .


The molecule <smiles>CCCCCC/C=C/C(C)O</smiles> is a fatty alcohol that is (3E)-dec-3-ene substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary allylic alcohol, an alkenyl alcohol, a volatile organic compound and a fatty alcohol.


The molecule <smiles>[H][C@@]1(CCc2cc(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C</smiles> <smiles>[H][C@@]1(CCc2cc(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C</smiles> is trigoheteric acid methyl ester, (rel)-. It has the role of metabolite . It is also related to or classified as tetralins .


The molecule <smiles>CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3.O</smiles> is a hydrate obtained by combining oxyphenbutazone with one molar equivalent of water. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a gout suppressant, an antipyretic, an antimicrobial agent and an antineoplastic agent. It contains an oxyphenbutazone.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O</smiles> is a dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-alpha-D-mycaminose(1-).


The molecule <smiles>[H][C@]12O[C@@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> <smiles>[H][C@]12O[C@@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> is trigoheterin E, (rel)-. It has the role of metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as diterpenoid  . It is also related to or classified as epoxide  .    It is also related to or classified as ortho ester  . It is also related to or classified as benzoate ester , organic heterohexacyclic compound , beta-hydroxy ketone .


The molecule <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> is Inosamycin B. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C1=C(OC(=C1)O)C(=O)O</smiles> is a hydroxy monocarboxylic acid that is furan substituted by a hydroxy group at position 5 and a carboxy group at position 2 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of furans and a hydroxy monocarboxylic acid.


The molecule <smiles>O1[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4N)O)CN)[C@@H](N)C[C@H]([C@@H]3O)O)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]([C@H]1CO)O</smiles> <smiles>O1[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4N)O)CN)[C@@H](N)C[C@H]([C@@H]3O)O)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]([C@H]1CO)O</smiles> is Inosamycin D. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>[H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)CCc1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C</smiles> <smiles>[H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)CCc1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C</smiles> is trigoheterin D, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCCCCC\C=C\C(O)=O</smiles> <smiles>CCCCCCCCCCC\C=C\C(O)=O</smiles> is A 2-tetradecenoic acid having trans-configuration. It is also related to or classified as 2-tetradecenoic acid  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC(C(CCCC(=O)O)O)O</smiles> is a DHET obtained by formal dihydroxylation across the 5,6-double bond of arachidonic acid. It has a role as a mouse metabolite.


The molecule <smiles>C1=C[Se]C=C1</smiles> is a five-membered monocyclic heteroarene composed of four CH units and one selenium atom. The parent of the class of selenophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of selenophenes.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O</smiles> is tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> <smiles>[H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> is trigoheterin C, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>O=C1N(O)[C@H](C(=O)N[C@H]1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C</smiles> <smiles>O=C1N(O)[C@H](C(=O)N[C@H]1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C</smiles> is (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)NC=NCC(=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O)C(=O)N</smiles> is an organophosphate oxoanion that is the tetraanionic form of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide.


The molecule <smiles>C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC(O)=O)C)[Fe-2]537)C(=C6C)CCC(=O)O)[C@H]([C@@]4(CC(=O)O)C)CCC(O)=O)[C@H]([C@@]2(CC(O)=O)C)CCC(O)=O</smiles> <smiles>C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC(O)=O)C)[Fe-2]537)C(=C6C)CCC(=O)O)[C@H]([C@@]4(CC(=O)O)C)CCC(O)=O)[C@H]([C@@]2(CC(O)=O)C)CCC(O)=O</smiles> is A heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18. It has the role of bacterial metabolite . It is a conjugate acid of 12,18-didecarboxysiroheme(6-) . It is also related to or classified as heme  .


The molecule <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(C)=O</smiles> <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(C)=O</smiles> is trigoheterin B. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O</smiles> is conjugate base of gibberellin A1. It has the role of human metabolite . It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4</smiles> is a member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and (1,3-benzodioxol-5-yl)methyl substituents at positions 3 and 4 respectively. It has a role as a plant metabolite. It is a lignan, a butan-4-olide, a member of methoxybenzenes and a member of benzodioxoles.


The molecule <smiles>[Cl-].CC([NH3+])COc1c(C)cccc1C</smiles> <smiles>[Cl-].CC([NH3+])COc1c(C)cccc1C</smiles> is A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride. It has the role of anti-arrhythmia drug . It is also related to or classified as hydrochloride .


The molecule <smiles>CC1=C2C(=C(NC2=CC=C1)C(=O)O)C</smiles> is a member of the class of indolecarboxylic acids that is indole-2-carboxylic acid carrying two methyl substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dimethylindole-2-carboxylate.


The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy-long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It derives from an oleate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid.


The molecule <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@](C)(C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)OC(C)=O)[C@@H]3OC(C)=O</smiles> <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@](C)(C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)OC(C)=O)[C@@H]3OC(C)=O</smiles> is trigoheterin A, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A GDP-mannose in which the mannose fragment has D-configuration. It is a conjugate acid of GDP-D-mannose(2-) . It is also related to or classified as GDP-mannose .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has the role of mouse metabolite . It has the role of human metabolite . It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . It has the role of Daphnia galeata metabolite . It is a conjugate acid of arachidonate .  It is also related to or classified as icosa-5,8,11,14-tetraenoic acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as omega-6 fatty acid .


The molecule <smiles>C[C@@H](C(=O)[O-])OP(=O)([O-])[O-]</smiles> is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate groups of 2-phospho-L-lactic acid; major species at pH 7.3. It is a conjugate base of a 2-phospho-L-lactic acid.


The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is mauritine A. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\CO)\C)\C)=C(C)C(CC1)O</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\CO)\C)\C)=C(C)C(CC1)O</smiles> is A retinoid that consists of all-trans-retinol having a hydroxy substituent at position 4 on the cyclohexenyl ring. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is all-trans-retinol . It is also related to or classified as diol  . It is also related to or classified as retinoid  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC[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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA(4-).


The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)C(C)N(C)C=O)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)C(C)N(C)C=O)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Apetaline C. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>Cl[H].CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1</smiles> <smiles>Cl[H].CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1</smiles> is lofepramine hydrochloride. It has the role of antidepressant . It is also related to or classified as hydrochloride .


The molecule <smiles>Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1</smiles> <smiles>Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1</smiles> is A flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>O=C1N2[C@](OC)(CCC2)CC1</smiles> <smiles>O=C1N2[C@](OC)(CCC2)CC1</smiles> is Pyrrolam B. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , cyclic ketone .


The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C</smiles> is any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a prenylquinone and a member of 1,4-benzoquinones. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.


The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)[N+](C)(C)[O-])C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)[N+](C)(C)[O-])C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Mauritine A N-oxide. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as cyclic peptide .


The molecule <smiles>N1C(C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2)=O</smiles> <smiles>N1C(C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2)=O</smiles> is A fatty amide obtained by formal condensation of the carboxy group of arachidonic acid with the amino group of 2-oxoserotonin. It has the role of human metabolite . Its functional parent is arachidonic acid . Its functional parent is serotonin .  It is also related to or classified as phenols  . It is also related to or classified as fatty amide , oxindoles , hydroxyindoles .


The molecule <smiles>CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=C)C</smiles> is a methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from Antrodia camphorata and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.


The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@@H](C)[N+](C)(C)[O-])C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@@H](C)[N+](C)(C)[O-])C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Epimauritine A N-oxide. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as cyclic peptide .


The molecule <smiles>[C@@H]12[C@@H](O1)[C@H]3[N+](C)([C@@H]2C[C@H](C3)OC(=O)[C@@H](C4=CC=CC=C4)CO)CCCC.[Br-]</smiles> <smiles>[C@@H]12[C@@H](O1)[C@H]3[N+](C)([C@@H]2C[C@H](C3)OC(=O)[C@@H](C4=CC=CC=C4)CO)CCCC.[Br-]</smiles> is an organic bromide salt of butylscopolamine. It is an antispasmodic drug which can relieve painful stomach cramps (including those linked with irritable bowel syndrome), bladder and menstrual cramps. It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@@](O)(CC)C[C@H]3O)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@@](O)(CC)C[C@H]3O)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is (7R,9R,10S)-Aklavinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)CO)CO)O)CO)O)O</smiles> is a branched amino oligosaccharide (tetradecasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide units.


The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Epimauritine A. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>[H][C@@]1(OC(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(OC(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-glycero-D-manno-heptose having L-glycero-configuration at the 6-position of the heptose portion. It has the role of Escherichia coli metabolite . It is a conjugate acid of ADP-L-glycero-D-manno-heptose(2-) . It is also related to or classified as ADP-glycero-D-manno-heptose .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a dipeptide formed from L-tryptophan and L-serine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-serine.


The molecule <smiles>[H][C@]12CCN(C(=O)[C@H](C(C)C)N3CN(C)[C@@H](C)C3=O)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> <smiles>[H][C@]12CCN(C(=O)[C@H](C(C)C)N3CN(C)[C@@H](C)C3=O)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Apetaline B. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O</smiles> is a docosadienoic acid having two cis-double bonds at position 13 and 16 respectively. It has a role as a metabolite. It is a conjugate acid of a (13Z,16Z)-docosadienoate.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of nine deoxyadenosine, eight thymidine, two deoxycytidine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-A-A-A-T-C-C-T-T-T-T-T-G-G-A-T-T-A-A-A. Synthetic model oligodeoxyribonucleotide ligand.


The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)C(\C)=N/O)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)C(\C)=N/O)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Apetaline A. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>C=CCC(=NO)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxybut-3-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(=C)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(=C)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> is pouoside I. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-diphosphate having adenine as the nucleobase. It has the role of human metabolite . It has the role of fundamental metabolite . It is a conjugate acid of ADP(3-) . It is a conjugate acid of ADP(2-) . It is also related to or classified as purine ribonucleoside 5'-diphosphate , adenosine 5'-phosphate .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of dTDP-6-deoxy-L-talose; major species at pH 7.3. It is a conjugate base of a dTDP-6-deoxy-L-talose.


The molecule <smiles>CC(=O)O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC\C(C)=C\C[C@@H](O)\C=C(/C)C(=O)C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C</smiles> <smiles>CC(=O)O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC\C(C)=C\C[C@@H](O)\C=C(/C)C(=O)C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C</smiles> is pouogenin E. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>[H]C(=O)OCCC(C)C</smiles> <smiles>[H]C(=O)OCCC(C)C</smiles> is the formate ester of isoamylol. Its functional parent is isoamylol . It is also related to or classified as formate ester .


The molecule <smiles>C[C@@]12CCCC([C@H]1CCC(=C)[C@H]2CC[C@@](C)(C=C)O)(C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a tertiary alcohol and a labdane diterpenoid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residuces linked in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-galactose.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)C(=O)C[C@@H]2[C@@](C)(O)C=CC(=O)C2(C)C)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)C(=O)C[C@@H]2[C@@](C)(O)C=CC(=O)C2(C)C)C1(C)C</smiles> is pouoside H. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC[NH3+]</smiles> <smiles>CC[NH3+]</smiles> is an ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3. It is a conjugate acid of ethylamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as an antioxidant, an antileishmanial agent, an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, an alpha-L-rhamnoside and a quercetin O-glycoside. It is a conjugate acid of a quercitrin-7-olate.


The molecule <smiles>CC(=O)O[C@@H](C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C)C(\C)=C\[C@H](O)C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O</smiles> <smiles>CC(=O)O[C@@H](C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C)C(\C)=C\[C@H](O)C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O</smiles> is pouogenin D. It has the role of metabolite . It is also related to or classified as triterpenoid  .


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)n2ccc(=O)[nH]c2=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)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A UDP-D-galactofuranose(2-) in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is also related to or classified as UDP-D-galactofuranose(2-)  .


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(CC[C@H](C3(C)C)O)C</smiles> is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 3beta has been replaced by a hydroxy group. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@H](C[C@@H]2[C@@](C)(O)C=CC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@H](C[C@@H]2[C@@](C)(O)C=CC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> is pouoside G. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O</smiles> is the N-acetyl derivative of L-phenylalanine. It has a role as a metabolite. It is a N-acyl-L-phenylalanine, a N-acetyl-L-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-L-phenylalaninate. It is an enantiomer of a N-acetyl-D-phenylalanine.


The molecule <smiles>C[C@@H]([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(CC[C@H](C4)O)C)O)O)C)C(=O)O</smiles> is a bile acid that is 24-dinor-5beta-cholan-22-oic acid bearing three hydroxy substituents at positions 3alpha, 7alpha and 12alpha. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a bile acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid.


The molecule <smiles>CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)C(\C)=C\[C@H](O)C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O</smiles> <smiles>CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)C(\C)=C\[C@H](O)C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O</smiles> is pouogenin C. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O)O</smiles> is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of lipoxin A4: major species at pH 7.3. It is a hydroxy fatty acid anion and a lipoxin anion. It is a conjugate base of a lipoxin A4.


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)CC(=O)CCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxododecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxododecanedioyl-CoA.


The molecule <smiles>CC(=O)O[C@H](C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O)\C=C(/C)[C@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)OC(C)=O</smiles> <smiles>CC(=O)O[C@H](C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O)\C=C(/C)[C@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)OC(C)=O</smiles> is pouogenin B. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 7 and two isoprenyl groups at positions 2 and 8 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of xanthones.


The molecule <smiles>CC(=O)O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@@H](O)C[C@@H]1C(C)=CCC(=O)C1(C)C</smiles> <smiles>CC(=O)O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@@H](O)C[C@@H]1C(C)=CCC(=O)C1(C)C</smiles> is pouogenin A. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>COc1cc(\C=C\CO)cc(O)c1O</smiles> <smiles>COc1cc(\C=C\CO)cc(O)c1O</smiles> is A 5-hydroxyconiferyl alcohol in which the double bond has E geochemistry. Its functional parent is (E)-cinnamyl alcohol . It is also related to or classified as 5-hydroxyconiferyl alcohol  .


The molecule <smiles>C1(C)(C)CC=CC(=C1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C</smiles> <smiles>C1(C)(C)CC=CC(=C1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C</smiles> is A monocarboxylic acid anion derived from 3,4-desaturation of beta-ionone ring of all-trans-retinoate; major species at pH 7.3. It has the role of human xenobiotic metabolite . Its functional parent is all-trans-retinoate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as myristoyl (tetradecanoyl). It is a 2,3-diacyl-sn-glycerol and a tetradecanoate ester.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@@H](O)C[C@@H]2C(C)=CCC(=O)C2(C)C)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@@H](O)C[C@@H]2C(C)=CCC(=O)C2(C)C)C1(C)C</smiles> is pouoside F. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC(=O)CSCCS([O-])(=O)=O</smiles> <smiles>CC(=O)CSCCS([O-])(=O)=O</smiles> is conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of tryptophanium. It has a role as an animal metabolite and a plant metabolite. It is a conjugate acid of a L-tryptophan. It is an enantiomer of a D-tryptophanium.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)C(=O)O)O)O)O)O)O</smiles> is a glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and D-glucopyranuronic acid residues joined in sequence by a (1->2) glycosidic bond. It derives from a D-glucopyranuronic acid and a beta-D-xylose.


The molecule <smiles>CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C</smiles> is the bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is a quaternary ammonium ion and a carbamate ester.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> is pouoside B. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>OC([C@H](CCS(O)(=O)=O)N)=O</smiles> <smiles>OC([C@H](CCS(O)(=O)=O)N)=O</smiles> is A homocysteic acid with L-configuration. It has the role of NMDA receptor agonist . It is also related to or classified as homocysteic acid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(=O)O)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7CO[C@H]([C@@H]([C@H]7O)O)OC[C@@H](C(=O)O)N)CO)O)CO)O)O)O)CO)O)O)CO)O)O</smiles> is an O-glycosyl-L-serine having the linear heptasaccharide alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl as the glycosyl component. An intermediate glycan in the synthesis of heparan It has a role as a mouse metabolite. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC(C)=O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC(C)=O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> is pouoside D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>O=C1OC2=C3C(C(=O)C4=C(C3=C1C(=O)C5=C(O)C=C(O)C=C5C)C=C(O)C=C4O)=C(O)C=C2C</smiles> <smiles>O=C1OC2=C3C(C(=O)C4=C(C3=C1C(=O)C5=C(O)C=C(O)C=C5C)C=C(O)C=C4O)=C(O)C=C2C</smiles> is Aspergiolide A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O</smiles> <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O</smiles> is A retinoate that is the conjugate base of all-trans-retinoic acid. It has the role of human metabolite . It is also related to or classified as retinoate  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide comprising an acetamido-beta-D-galactose and an alpha-L-fucose attached to an acetamidoglucose by 1->4 and 1->3 linkages, respectively. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> is pouoside A. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C1=CC(=CC=C1CC[NH3+])O</smiles> is an ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3. It has a role as a neurotransmitter and a human metabolite. It is a monoamine molecular messenger and an ammonium ion derivative. It is a conjugate acid of a tyramine.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C</smiles> is an androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a C19-steroid and a 3-oxo-Delta(4) steroid.


The molecule <smiles>[H][C@]12Cc3c(n(C)c4ccccc34)[C@]3([H])C[C@@]([H])([C@H]1CO)C(=CN23)[C@H](C)O</smiles> <smiles>[H][C@]12Cc3c(n(C)c4ccccc34)[C@]3([H])C[C@@]([H])([C@H]1CO)C(=CN23)[C@H](C)O</smiles> is alstoumerine. It has the role of metabolite . It is also related to or classified as indole alkaloid .


The molecule <smiles>O.Cc1ccc(cc1)S(O)(=O)=O.NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> <smiles>O.Cc1ccc(cc1)S(O)(=O)=O.NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate hydrate. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of hepatotoxic agent . It has the role of topoisomerase IV inhibitor . It has the role of DNA synthesis inhibitor . It is also related to or classified as racemate .


The molecule <smiles>NC(=O)NC(CC(O)=O)C(O)=O</smiles> <smiles>NC(=O)NC(CC(O)=O)C(O)=O</smiles> is an N-carbamoylamino acid that is aspartic acid with one of its amino hydrogens replaced by a carbamoyl group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of N-carbamoylaspartate(2-) . It is also related to or classified as N-carbamoyl-amino acid , aspartic acid derivative , C4-dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OS(=O)(=O)[O-])O)O</smiles> is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose.


The molecule <smiles>[H][C@]12Cc3c([nH]c4cc5C[C@@]6([H])[C@]7([H])C[C@]8([H])N(C)[C@@]([H])(Cc9c8n(C)c8ccccc98)[C@]7([H])CO[C@@]6(C)Oc5cc34)[C@]3([H])C[C@@]([H])([C@H]1CO)\C(CN23)=C/C</smiles> <smiles>[H][C@]12Cc3c([nH]c4cc5C[C@@]6([H])[C@]7([H])C[C@]8([H])N(C)[C@@]([H])(Cc9c8n(C)c8ccccc98)[C@]7([H])CO[C@@]6(C)Oc5cc34)[C@]3([H])C[C@@]([H])([C@H]1CO)\C(CN23)=C/C</smiles> is lumutinine D. It has the role of metabolite . It is also related to or classified as indole alkaloid .


The molecule <smiles>OC([C@@H](CCS(O)(=O)=O)N)=O</smiles> <smiles>OC([C@@H](CCS(O)(=O)=O)N)=O</smiles> is A homocysteic acid with D-configuration. It has the role of metabotropic glutamate receptor agonist . It is also related to or classified as homocysteic acid  .


The molecule <smiles>[C@]123[C@]4(CCC5=C([C@@]4(C[C@H]6[C@]3(C([C@@]7([C@H]([C@@H]1O2)O7)C(C)C)=O)O6)[H])COC5=O)C</smiles> <smiles>[C@]123[C@]4(CCC5=C([C@@]4(C[C@H]6[C@]3(C([C@@]7([C@H]([C@@H]1O2)O7)C(C)C)=O)O6)[H])COC5=O)C</smiles> is A diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of anti-inflammatory agent .   It is also related to or classified as butenolide  . It is also related to or classified as diterpene triepoxide , cyclic ketone , organic heteroheptacyclic compound .


The molecule <smiles>C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O</smiles> is a diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has a role as a chelator. It is a tetracarboxylic acid, a tertiary amino compound and a diether.


The molecule <smiles>[H][C@@](O)(C(O)=O)C([H])(O)[C@]([H])(O)C(O)=O</smiles> <smiles>[H][C@@](O)(C(O)=O)C([H])(O)[C@]([H])(O)C(O)=O</smiles> is D-arabinaric acid. It is a conjugate acid of D-arabinarate(1-) . It is also related to or classified as arabinaric acid .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Kaempferol 4'-methyl ether 3-(2Glc-glucosylrutinoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1Cc2ccccc2N1</smiles> <smiles>O=C1Cc2ccccc2N1</smiles> is an indolinone carrying an oxo group at position 2. It is also related to or classified as indolinone , gamma-lactam .


The molecule <smiles>[O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O</smiles> <smiles>[O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O</smiles> is dianion of N-phosphotaurocyamine arising from deprotonation of phosphoramidate and sulfonate OH groups and protonation of the guanidino group; major species at pH 7.3. It is also related to or classified as organic phosphoramidate anion .


The molecule <smiles>CC(=O)OP([O-])([O-])=O</smiles> <smiles>CC(=O)OP([O-])([O-])=O</smiles> is acetyl phosphate(2-). It has the role of bacterial metabolite . It is also related to or classified as acyl monophosphate(2-)  .


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is betamethasone. It has the role of anti-inflammatory drug . It has the role of immunosuppressive agent . It has the role of anti-asthmatic agent . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , fluorinated steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCC1=CC(C)OC1=O)O)O</smiles> <smiles>CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCC1=CC(C)OC1=O)O)O</smiles> is artemoin D. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as artemoin .


The molecule <smiles>[H]C(=O)C1=CC=C(C)O1</smiles> <smiles>[H]C(=O)C1=CC=C(C)O1</smiles> is 5-methyl-2-furaldehyde. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of flavouring agent . It has the role of Maillard reaction product . It has the role of human metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as furans .


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 6-phospho-beta-D-glucosyl-(1->4)-D-glucose; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is (S)-naringenin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . Its functional parent is (S)-naringenin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as neohesperidoside  . It is also related to or classified as dihydroxyflavanone , disaccharide derivative .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2O)C4=CC=CC=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2O)C4=CC=CC=C4)CO</smiles> is (2S)-5,6,7-Trihydroxyflavanone 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1</smiles> is A flavonoid phytoalexin that is (S)-naringenin in which the hydroxy group at position 7 is replaced by a methoxy group. It has the role of antimycobacterial drug . It has the role of plant metabolite . Its functional parent is (S)-naringenin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone , flavonoid phytoalexin .


The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> <smiles>C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-rhamnulose 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O(C1=CC=2C(O)=CC(=CC2[O+]=C1C=3C=CC(=CC3)O)O)[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)O)O)O</smiles> <smiles>O(C1=CC=2C(O)=CC(=CC2[O+]=C1C=3C=CC(=CC3)O)O)[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)O)O)O</smiles> is an anthocyanidin 3-O-sophoroside derived from pelargonidin. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . Its functional parent is pelargonidin . It is also related to or classified as anthocyanidin 3-O-sophoroside  .


The molecule <smiles>O=C/1N[C@H](C(=O)N(\C1=C/C2=CC=C(OC)C=C2)C)CC3=CC=CC=C3</smiles> <smiles>O=C/1N[C@H](C(=O)N(\C1=C/C2=CC=C(OC)C=C2)C)CC3=CC=CC=C3</smiles> is XR-335. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CO[C@@H](\C=C\C1=CSC(=N1)C1=CSC(=N1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O</smiles> <smiles>CO[C@@H](\C=C\C1=CSC(=N1)C1=CSC(=N1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O</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 the role of geroprotector . It has the role of mitochondrial respiratory-chain inhibitor . It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> <smiles>NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-phenylacetyl-L-glutamine; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C1(=C(C=C(C=C1)C[NH2+]CCC2=CC=C(C=C2)O)O)O</smiles> <smiles>C1(=C(C=C(C=C1)C[NH2+]CCC2=CC=C(C=C2)O)O)O</smiles> is an organic cation obtained by protonation of the secondary amino group of norbelladine; major species at pH 7.3. It is a conjugate acid of norbelladine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>F[Ag-](F)(F)F</smiles> <smiles>F[Ag-](F)(F)F</smiles> is tetrafluoroargentate(1-). It is also related to or classified as silver coordination entity , perfluorometallate anion .


The molecule <smiles>S(S[C@@]12N(C(=O)[C@@](O)(CO)N(C1=O)C)[C@@H]3[C@@H](OC(=O)C)C=CC=C3C2)[C@@]4(N(C(=O)[C@]5(O)CC=6[C@H](N5C4=O)[C@@H](OC(=O)C)C=CC6)C)CO</smiles> <smiles>S(S[C@@]12N(C(=O)[C@@](O)(CO)N(C1=O)C)[C@@H]3[C@@H](OC(=O)C)C=CC=C3C2)[C@@]4(N(C(=O)[C@]5(O)CC=6[C@H](N5C4=O)[C@@H](OC(=O)C)C=CC6)C)CO</smiles> is Dechdigliotoxin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C</smiles> is A farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1. It has the role of antimicrobial agent . It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as polyprenol , farnesane sesquiterpenoid .