The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z,17Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an all-cis-icosa-11,14,17-trienoic acid.


The molecule <smiles>C(\CC)=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C(\CC)=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 15(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of anti-inflammatory agent . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HEPE(1-) .


The molecule <smiles>C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H](C4(C)C)O)C)[H]</smiles> <smiles>C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H](C4(C)C)O)C)[H]</smiles> is A 3beta-sterol formed formally by loss of a methyl group from the 14-position of lanosterol. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is lanosterol . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=O)CC(OC4=C3O)(C)C)C)C=O)O</smiles> is a member of the class of depsidones that is 3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a polyphenol.


The molecule <smiles>COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Na+]</smiles> is an organic sodium salt. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains a pantoprazole(1-).


The molecule <smiles>COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C</smiles> <smiles>COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C</smiles> is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is also related to or classified as organic anion .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#18 and a (3R)-3,11-dihydroxyundecanoic acid. It is a conjugate acid of a bhos#18(1-).


The molecule <smiles>CC(=O)[O-].CC(=O)[O-].O.[Ca+2]</smiles> is the monohydrate of calcium acetate. It has a role as a chelator. It contains a calcium acetate.


The molecule <smiles>CCCCCCCCC(C(CCCCCCCC(=O)O)O)O</smiles> is a hydroxy-fatty acid formally derived from octacecanoic (stearic) acid by hydroxy substitution at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 9,10-dihydroxystearate.


The molecule <smiles>O[C@H]1CSSC[C@H]1O</smiles> <smiles>O[C@H]1CSSC[C@H]1O</smiles> is the cyclic form of dithioerythritol. It is also related to or classified as organic disulfide  . It is also related to or classified as dithianes .


The molecule <smiles>C(C(=O)/C=C\\C(=O)[O-])C(=O)[O-]</smiles> is a 4-oxohex-2-enedioate that is the conjugate base of maleylacetic acid. It is a conjugate base of a maleylacetic acid.


The molecule <smiles>C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@@]34[C@@]2(C3)CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(CC[C@H](C6(C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O)C</smiles> is a triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, an epoxide, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a secondary alcohol.


The molecule <smiles>C(CCCCCCCCCCC(=O)O)N</smiles> <smiles>C(CCCCCCCCCCC(=O)O)N</smiles> is an omega-amino fatty acid that is dodecanoic acid in which one of the terminal amino hydrogens has been replaced by an amino group. It has the role of bacterial metabolite . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as omega-amino fatty acid .


The molecule <smiles>C(S(=O)(O)=O)CNC(=N)N</smiles> <smiles>C(S(=O)(O)=O)CNC(=N)N</smiles> is the N-amidino derivative of taurine. Its functional parent is taurine .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as guanidines .


The molecule <smiles>C([C@H](C(O)=O)N)C1=CC=CC=C1F</smiles> <smiles>C([C@H](C(O)=O)N)C1=CC=CC=C1F</smiles> is A 2-fluorophenylalanine that has D-configuration. It is also related to or classified as 2-fluorophenylalanine  . It is also related to or classified as D-phenylalanine derivative .


The molecule <smiles>O1C(C1C2=CC=CC=C2)(C)C(O)=O</smiles> <smiles>O1C(C1C2=CC=CC=C2)(C)C(O)=O</smiles> is 2-methyl-3-phenyloxirane-2-carboxylic acid. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O)CO</smiles> is a nucleotide conjugate consisting of CDP joined at the 1-position of valienol via a diphosphate linkage. It has a role as a bacterial xenobiotic metabolite. It is a nucleotide conjugate and a cyclitol phosphate. It derives from a GDP. It is a conjugate acid of a GDP-valienol(2-).


The molecule <smiles>CN1C(=CC(=N1)C2=CC=C(C=C2)Cl)OCC3=CC=CC=C3/C(=C\\OC)/C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E)-2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoic acid. A broad spectrum fungicide used to control a variety of diseases on rice, vegetables and teas. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of pyrazoles, a member of monochlorobenzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.


The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS(O)(=O)=O)=O)OO</smiles> <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS(O)(=O)=O)=O)OO</smiles> is A fatty acid-taurine conjugate derived from N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)]-icosatetraenoic acid. It has the role of mouse metabolite . Its functional parent is 15(S)-HPETE . It is a conjugate acid of N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@@H](CO)C(=O)O</smiles> is a tetrapeptide composed of two L-asparagine units, L-proline and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-proline and a L-serine.


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)/C=C/C4=CC(=C(C=C4)O)OC)O</smiles> is an acyl-CoA(4-) that is the tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a feruloyl-CoA.


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]([C@@H](O[C@H]3O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O)NC(=O)C)C)O)O)C)O)O)O)O)O</smiles> is an amino tetrasaccharide consisting of three alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by two (1->2)- and one (1->3)-linkages, respectively. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@@H](CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O)O)O)O</smiles> is a trehalose monomycolate that is alpha,alpha-trehalose 6-phosphate carrying an additional mycolyl substituent at position 6'. It is a trehalose monomycolate, a monoacyl alpha,alpha-trehalose and a trehalose phosphate.


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+]</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+]</smiles> is conjugate base of dTDP-4-amino-4,6-dideoxy-D-glucose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O</smiles> is a L-serine derivative. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-(2,3-dihydroxybenzoyl)-L-serinate.


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin J acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin J acid.


The molecule <smiles>ClCc1ccccc1</smiles> <smiles>ClCc1ccccc1</smiles> is A member of the class of  benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine. It is also related to or classified as benzyl chlorides .


The molecule <smiles>C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyisoflavone that is 7-hydroxyisoflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It derives from a 7-hydroxyisoflavone.


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


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


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


The molecule <smiles>C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-]</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid. It is a conjugate base of a clorazepic acid.


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


The molecule <smiles>C(C(CCl)O)C(=O)C(=O)O</smiles> is a monocarboxylic acid that is the 5-chloro derivative of 4-hydroxy-2-oxopentanoic acid. It has a role as a metabolite. It is an organochlorine compound, a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It derives from a 4-hydroxy-2-oxopentanoic acid.


The molecule <smiles>OC(=O)COc1cccc(c1)-c1ocnc1-c1nc(-c2ccccc2)c(o1)-c1ccccc1</smiles> <smiles>OC(=O)COc1cccc(c1)-c1ocnc1-c1nc(-c2ccccc2)c(o1)-c1ccccc1</smiles> is BMY 45778. It has the role of partial prostacyclin agonist . It is also related to or classified as bisoxazole  .


The molecule <smiles>O=C/1N2[C@@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@@H](O)CC2</smiles> <smiles>O=C/1N2[C@@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@@H](O)CC2</smiles> is (+)-brevianamide X. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(CCC(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-).


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a sulfonamide.


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


The molecule <smiles>O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)[C@@H]1CC1=CC=CC=C1</smiles> <smiles>O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)[C@@H]1CC1=CC=CC=C1</smiles> is A member of the class of diazepanones that is 1,3-diazepane which is substituted by a 3-(1,3-thiazol-2-ylcarbamoyl)benzyl group at positions 1 and 3, oxo group at position 2, hydroxy groups at positions 5S and 6S, and benzyl groups at positions 4R and 7R. It is a potent HIV-1 protease inhibitor. It has the role of HIV protease inhibitor . It is also related to or classified as secondary carboxamide  .  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 benzamides , 1,3-thiazoles , diazepanone , ureas .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a lactose phosphate in which a single monophosphate substituent is placed at position 6 on the galactose ring of lactose. It has a role as a mouse metabolite. It derives from a lactose. It is a conjugate acid of a lactose 6-phosphate(2-).


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCCCC(=O)O)CCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane. It has a role as a human metabolite. It is a conjugate acid of a hexadecanedioate(2-).


The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> is A 2-deoxyhexitol derivative that is galactitol in which the 2-hydroxy substituent is replaced by an acetamido group. It is also related to or classified as 2-deoxyhexitol derivative .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of flavin mononucleotide (FMN). Major species at pH 7.3. It has a role as a coenzyme, a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMN.


The molecule <smiles>CCCCCCCCCC/C=C\\CCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (11Z)-docosenoic acid with the hydroxy group of ethanol. It derives from a cetoleic acid.


The molecule <smiles>I[Cr-](=O)(=O)=O</smiles> <smiles>I[Cr-](=O)(=O)=O</smiles> is iodo(trioxo)chromate(1-). It is also related to or classified as chromium coordination entity , iodooxometallate anion .


The molecule <smiles>Br[Mo--](Br)(Br)(Br)(=O)=O</smiles> <smiles>Br[Mo--](Br)(Br)(Br)(=O)=O</smiles> is tetrabromo(dioxo)molybdate(2-). It is also related to or classified as molybdenum coordination entity , bromooxometallate anion .


The molecule <smiles>C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2</smiles> is an alpha-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively. It is an alpha-diketone and an aromatic ketone.


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


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,21R)-3,21-dihydroxydocosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R,21R)-3,21-dihydroxybehenic acid.


The molecule <smiles>C(CCNCC(=O)O)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative with a carboxymethyl substituent at the N(6)-position. It has a role as an antigen. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.


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


The molecule <smiles>C[NH+]1CCC=C1C2=CNC(=O)C=C2</smiles> is an organic cation obtained by protonation of the tertiary amino function of 6-hydroxy-N-methylmyosmine; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6-hydroxy-N-methylmyosmine.


The molecule <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](OC2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](OC1O)CO)(=O)=O</smiles> <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](OC2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](OC1O)CO)(=O)=O</smiles> is A disaccharide consisting of L-threo-hex-4-enopyranuronose and 2-(sulfoamino)-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-sulfo-D-glucosamine . Its functional parent is 4,5-dehydro-D-glucuronic acid . It is also related to or classified as disaccharide  .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]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)/C=C/CCC(=O)O)O</smiles> is a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of hex-2-enedioic acid. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 2-hexenedioic acid. It is a conjugate acid of a 2,3-didehydroadipoyl-CoA(5-).


The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is the C-8 epimer of helenalin. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a secondary alcohol and a sesquiterpene lactone.


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is the xanthosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of XTP(3-) . It is also related to or classified as purine ribonucleoside 5'-triphosphate , xanthosine 5'-phosphate .


The molecule <smiles>CCCC/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-heptadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-heptadecadienoyl-CoA.


The molecule <smiles>CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C</smiles> is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide.


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)C1O)[C@H](O)C</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)C1O)[C@H](O)C</smiles> is the furanose form of D-fucose. It is also related to or classified as D-fucose  .


The molecule <smiles>C1=C(C(=NC(=O)C1=O)Cl)O</smiles> is a monochloropyridine that is 2,5-dioxo-2,5-dihydropyridine which is substituted at positions 3 and 6 by a hydroxy group and a chlorine, respectively. It is an enol, a monohydroxypyridine, a monochloropyridine and a pyridone. It is a conjugate acid of a 6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate.


The molecule <smiles>I[Mo-](I)(I)(I)=O</smiles> <smiles>I[Mo-](I)(I)(I)=O</smiles> is tetraiodo(oxo)molybdate(1-). It is also related to or classified as molybdenum coordination entity , iodooxometallate anion .


The molecule <smiles>C1=CC=NC(=C1)C(=O)[O-]</smiles> is a pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid. It is a conjugate base of a picolinic acid.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[N+](C)(C)CC1=CC=CC=C1Br</smiles> is a quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent.


The molecule <smiles>CCCCCCCCCCCCCC(CC(=O)O)O</smiles> is a long-chain fatty acid that is the 3-hydroxy derivative of palmitic acid. It is a long-chain fatty acid, a 3-hydroxy fatty acid and a hydroxypalmitic acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 3-hydroxypalmitate.


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


The molecule <smiles>C(CCCCCCCCCCC(=O)[O-])CCCCCCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 22-hydroxydocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 22-hydroxydocosanoic acid.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CCCC1=NC=CC(=C1)C(=O)[C@H]2C=CN(C=C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O</smiles> is a nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. It derives from a NADH.


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


The molecule <smiles>C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N</smiles> is a purine ribonucleoside 5'-triphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. It derives from an ATP.


The molecule <smiles>CCCC(=O)NC(=O)c1ccccc1</smiles> <smiles>CCCC(=O)NC(=O)c1ccccc1</smiles> is N-butyrylbenzamide. Its functional parent is benzamide . It is also related to or classified as N-acylamide .


The molecule <smiles>C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)COP(=O)(O)O)O</smiles> is a member of muramic acids. It has a role as an Escherichia coli metabolite. It derives from a N-acetylmuramic acid. It is a conjugate acid of a N-acetylmuramate 6-phosphate.


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


The molecule <smiles>CC(NCCCC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>CC(NCCCC[C@H](N)C(O)=O)C(O)=O</smiles> is A L-lysine derivative formed during the reaction between methylglyoxal and protein. CEL is a homologue of N(epsilon)-(carboxymethyl)lysine (CML), an advanced glycation end-product that is formed on reaction of glyoxal or glycolaldehyde with protein and on oxidative cleavage of fructoselysine, the Amadori adduct formed on glycation of protein by glucose. It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCN)O)O)O</smiles> is a glycoside that is alpha-L-rhamnose in which the hydrogen of the anomeric hydroxy group is replaced by a 5-aminopentyl group. It is a glycoside and a monosaccharide derivative.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from hexadecanoic acid. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyltaurine(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a human metabolite and a mouse metabolite. It derives from a hexacosanoic acid.


The molecule <smiles>CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C</smiles> <smiles>CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C</smiles> is N-[(2S,4aS,12aS)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(C)CCCCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is hexadecan-1-ol bearing a methyl substituent at position 15. It is a long-chain primary fatty alcohol and a fatty alcohol 17:0.


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC</smiles> is a sulfonamide, a member of pyrimidines and a primary alcohol. It has a role as an antihypertensive agent and an endothelin receptor antagonist.


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (4R,7R,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. 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[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[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)O)COS(=O)(=O)O)CO)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and 6-sulfated N-acetyl-beta-D-gluosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, an amino trisaccharide and an oligosaccharide sulfate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a dipalmitoyl phosphatidylglycerol in which the stereocentre of the acylated glycerol portion has R-configuration. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-).


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O.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)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=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)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)O</smiles> is a triple-stranded DNA polynucleotide consisting of two strands of thymidine and residues, with a complementary strand of deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxythymidylic acid) and a poly(deoxyadenylic acid).


The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C</smiles> is a phorbol ester that consists of 12-deoxyphorbol esterified at position 13 by deca-3,5-dienoic acid (the 3E,5E stereoisomer). It is obtained from the leaves and stems of Excoecaria agallocha and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a phorbol ester, a primary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N</smiles> is an L-isoleucine derivative that is the ester obtained by formal condensation of the carboxy group of L-isoleucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-isoleucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>CN(C)C(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> <smiles>CN(C)C(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> is N-[(2R,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#37, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#37.


The molecule <smiles>O=C(C(=O)c1ccccc1)c1ccccc1</smiles> <smiles>O=C(C(=O)c1ccccc1)c1ccccc1</smiles> is an alpha-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively. It is also related to or classified as alpha-diketone , aromatic ketone .


The molecule <smiles>CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N.C(CO)NCCO</smiles> is an organoammonium salt obtained by combining equimolar amounts of sulfisoxazole and diethanolamine. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It contains a sulfisoxazole.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. 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](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an amino disaccharide comprising an N-acetyl-beta-D-glucosamine residue linked (1->3) to an N-acetyl-beta-D-galactosamine residue at the reducing end. It has the role of epitope . It is also related to or classified as amino disaccharide , galactosamine oligosaccharide , glucosamine oligosaccharide .


The molecule <smiles>[I-].[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12</smiles> <smiles>[I-].[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12</smiles> is cryptocyanin. It has the role of fluorochrome . It is also related to or classified as quinolines , organic iodide salt .


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


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>c1ccc2oncc2c1</smiles> <smiles>c1ccc2oncc2c1</smiles> is A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5. It is also related to or classified as mancude organic heterobicyclic parent , 1,2-benzoxazoles .


The molecule <smiles>C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O[C@@H](C)[C@H](C3=CC(=C(C=C3)O)OC)O)OC</smiles> is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.


The molecule <smiles>O1[C@H]([C@H](O)[C@H](O)C1O)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@H](O)C1O)[C@H](O)CO</smiles> is the furanose form of D-talose. It is also related to or classified as D-talose  .


The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide compound consisting of a branched pentasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.


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


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O</smiles> is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of adenine 5'-monophosphate. It is a member of ureas, a nucleotide-amino acid and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is an alpha-D-Manp-(1->6)-D-Manp having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Manp-(1->6)-D-Manp  .


The molecule <smiles>C(CS)C(C(=O)O)N</smiles> is a sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain. It has a role as a fundamental metabolite. It is a sulfur-containing amino acid, a member of homocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a homocysteinate. It is a tautomer of a homocysteine zwitterion.


The molecule <smiles>S1SC[C@H]2N(C[C@@H]3N([C@H]([C@H]4N=C(C5=C(O)C=CC=C5)OC4)SC3)C)C([C@@H](C1)N(C[C@@H]6N([C@H]([C@H]7N=C(C8=C(O)C=CC=C8)OC7)SC6)C)C2=O)=O</smiles> <smiles>S1SC[C@H]2N(C[C@@H]3N([C@H]([C@H]4N=C(C5=C(O)C=CC=C5)OC4)SC3)C)C([C@@H](C1)N(C[C@@H]6N([C@H]([C@H]7N=C(C8=C(O)C=CC=C8)OC7)SC6)C)C2=O)=O</smiles> is Tetroazolemycin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=C(C=C2C3CC4=CC(=C(C=C4C([NH2+]3)CC2=C1)OC)OC)OC</smiles> is an organic cation obtained by protonation of the amino function of pavine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pavine.


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


The molecule <smiles>C([C@H](C(=O)[O-])O)S(=O)(=O)[O-]</smiles> is an optically active form of (S)-3-sulfonatolactate having (S)-configuration. It has a role as a human metabolite. It is a conjugate base of a (S)-3-sulfolactic acid.


The molecule <smiles>Br[Mo--](Br)(Br)(Br)(Br)=O</smiles> <smiles>Br[Mo--](Br)(Br)(Br)(Br)=O</smiles> is pentabromo(oxo)molybdate(2-). It is also related to or classified as molybdenum coordination entity , bromooxometallate anion .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN/C(=N\\[N+](=O)[O-])/NCC1=CN=C(S1)Cl</smiles> is a clothiadin that has E configuration at the C=N bond of the nitroguanidine moiety. It has a role as a neonicotinoid insectide.


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


The molecule <smiles>O=C1N2NCCCC2C(=O)N(O)CC(=O)N(CC(=O)NCC(N(CC(OC(C1NC(=O)C(O)(C3(OC(/C(=C/C(CC(CC(CC)C)C)C)/C)C(OC)CC3)O)C)C(C)C)=O)C)=O)C</smiles> <smiles>O=C1N2NCCCC2C(=O)N(O)CC(=O)N(CC(=O)NCC(N(CC(OC(C1NC(=O)C(O)(C3(OC(/C(=C/C(CC(CC(CC)C)C)C)/C)C(OC)CC3)O)C)C(C)C)=O)C)=O)C</smiles> is Verucopeptin. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>c1ccc2nocc2c1</smiles> <smiles>c1ccc2nocc2c1</smiles> is A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is also related to or classified as mancude organic heterobicyclic parent , 2,1-benzoxazoles .


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]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)C(=O)C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)(C)C)C)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a cyclic ether, a cyclic terpene ketone and a tetrasaccharide derivative. It derives from a hydride of an oleanane.


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


The molecule <smiles>C1[C@@H](OP(=O)(OP(=O)(O1)O)O)C(=O)O</smiles> is a bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate base of a cyclic 2,3-bisphospho-D-glycerate(3-).


The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]</smiles> is a bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and (p-sulfophenyl)azo groups, respectively. The trisodium salt is the histological dye 'naphthalene blue black CS'. It has a role as a fluorochrome and a histological dye. It is a C-nitro compound, an aminonaphthalenesulfonic acid, a bis(azo) compound, a member of naphthols and a member of azobenzenes. It is a conjugate acid of a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.


The molecule <smiles>[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12</smiles> <smiles>[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12</smiles> is A cationic C3-cyanine type compound with 1-ethylquinolin-4-yl groups at both ends. It has the role of fluorochrome . It is also related to or classified as quinolines , quinolinium ion .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=O)OC1C(C(=O)O)Cl</smiles> is a 5-oxo-2-furylacetic acid that is muconolactone substituted at position 5 by a chloro group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo-2-furylacetic acid and a chlorocarboxylic acid. It derives from a 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of a 5-chloromuconolactone(1-).


The molecule <smiles>C1=CC=C(C(=C1)C(=O)/C=C\\C=C(/C(=O)O)\\O)[O-]</smiles> is a 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is a conjugate acid of a 2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-).


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is A purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase. It has the role of Escherichia coli metabolite . It is a conjugate acid of XDP(3-) . It is also related to or classified as purine ribonucleoside 5'-diphosphate , xanthosine 5'-phosphate .


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)[O-]</smiles> is a monocarboxylic acid anion obtained by deprotonation of the carboxy and oxime OH groups of nocardicin E. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent. It is a conjugate base of a nocardicin E(1-).


The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (4R,7S,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1</smiles> is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a hydride of a 1,2,3-benzotriazine.


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


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (4R,7R,8R)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCO</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-hydroxybutyl respectively. It derives from a 5-hydroxypentanoic acid and a hexadecan-1-ol.


The molecule <smiles>COC1=NC=CC(=N1)N</smiles> is pyrimidine substituted with a methoxy group at position C-2 and an amine group at C-4. It has a role as a metabolite. It is an aminopyrimidine, an aromatic ether and a methylcytosine. It derives from a cytosine.


The molecule <smiles>Cn1ccc(cc1)=NC(=O)c1ccccc1</smiles> <smiles>Cn1ccc(cc1)=NC(=O)c1ccccc1</smiles> is N-benzoyl-1-methylpyridin-4(1H)-imine. Its functional parent is benzamide . It is also related to or classified as N-acylimine , ketoimine .


The molecule <smiles>CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C</smiles> is an organic heterotetracyclic that is 1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthene-8,11-dione substituted by a 2-hydroxypropan-2-yl group at position 3, hydroxy group at position 12, methyl groups at positions 6a and 12b and a 3-(acetyloxy)-4-methylhexan-2-yl moiety at position 9. Isolated from the fermentation broth of Stachybotrys bisbyi SANK 17777, it acts as an inhibitor of acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterotetracyclic compound, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of p-quinones.


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


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


The molecule <smiles>CCCC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC</smiles> is a hydroxycoumarin that is coumarin substituted by a hydroxy group at position 7, a propyl group at position 4 and a 4-methoxyphenyl group at position 3. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O</smiles> is A monosaccharide sulfate that is beta-D-galactose bearing a single sulfo substituent at position 3; sulfatide in which both acyl chains have been removed by treatment with ceramide glycanase. It has the role of epitope . Its functional parent is beta-D-galactose . It is also related to or classified as monosaccharide sulfate .


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


The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O</smiles> is an arabinono-1,4-lactone. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a D-arabinonic acid. It is an enantiomer of a L-arabinono-1,4-lactone.


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)OS(=O)(=O)O</smiles> is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a sulfoxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a monocarboxylic acid, a pentacyclic triterpenoid and a sulfuric ester. It derives from a hydride of an oleanane.


The molecule <smiles>CC1=C[C@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C</smiles> is an organic heteropentacyclic compound isolated from Sorocea muriculata and has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, a member of 1-benzofurans, a member of chromenes and a member of phenols.


The molecule <smiles>CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O</smiles> is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has a role as a schistosomicide drug, an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a prodrug, an adjuvant and a mutagen.


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


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration. It has a role as a bone density conservation agent and a human metabolite.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]2[C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O</smiles> is a disaccharide consisting of a beta-D-galactopyranose residue and a beta-D-galactofuranose residue joined in sequence by a (1->6) glycosidic bond. It is a galactooligosaccharide and a glycosylgalactose.


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


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride resulting from the formal condensation of the carboxy group of 1-all-cis-docosa-4,7,10,13,16,19-hexaenoic acid with one of the primary hydroxy groups of glycerol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


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


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


The molecule <smiles>CC1=C2C=C(C=C(C2=CC=C1)C(=O)O)OC</smiles> is a naphthoic acid that is 1-naphthoic acid carrying additional methoxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and an aromatic ether. It is a conjugate acid of a 3-methoxy-5-methyl-1-naphthoate.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C/C(=N\\OCC(=O)O)/C4=C3C=CC(=C4)O</smiles> is an oxime O-ether that is a derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position. It has a role as an epitope. It derives from a 17beta-estradiol.


The molecule <smiles>[C@@H]1(O[C@@H]([C@@H](O)[C@@H]([C@@H]1O)O)COP(=O)([O-])[O-])OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(O[C@@H]([C@@H](O)[C@@H]([C@@H]1O)O)COP(=O)([O-])[O-])OP([O-])([O-])=O</smiles> is alpha-D-mannose 1,6-bisphosphate(4-). It is also related to or classified as D-mannose 1,6-bisphosphate , organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O</smiles> <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O</smiles> is A pentacyclic triterpenoid that is ursolic acid substituted by an additional hydroxy group at position 23. It has been isolated from Lagerstroemia speciosa and Juglans sinensis. It has the role of plant metabolite . Its functional parent is ursolic acid . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid .


The molecule <smiles>CCCCC[C@H]([C@@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid.


The molecule <smiles>[H][C@@]12CCCO[C@@]1([H])[C@H](O)[C@@]1([H])O[C@]([H])(C=CC[C@]1([H])O2)\C=C\[C@H](O)CO</smiles> <smiles>[H][C@@]12CCCO[C@@]1([H])[C@H](O)[C@@]1([H])O[C@]([H])(C=CC[C@]1([H])O2)\C=C\[C@H](O)CO</smiles> is A polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B. It has the role of epitope . It is also related to or classified as organic heterotricyclic compound , polycyclic ether .


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O</smiles> is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has beta anomeric configuration. It has the role of epitope . It is also related to or classified as alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac  .


The molecule <smiles>C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br</smiles> is a member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by a 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl group. An active metabolite of macitentan (obtained by oxidative depropylation), an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an antihypertensive agent, an endothelin receptor antagonist, a drug metabolite and a xenobiotic metabolite. It is an aromatic ether, an organobromine compound, a member of pyrimidines and a member of sulfamides. It derives from an ethylene glycol.


The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is tetraanion of 3-oxotetradecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxotetradecanoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a dodecanoate ester. It derives from an octadecanoic acid. It is a conjugate acid of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (11Z)-octadec-9-enoyl respectively. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . Its functional parent is cis-vaccenic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> is corosolic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>NCCCC[C@@H](N)C(O)=O</smiles> <smiles>NCCCC[C@@H](N)C(O)=O</smiles> is the D-enantiomer of the alpha-amino acid lysine. It has the role of fungal metabolite . It has the role of bacterial metabolite . It is a conjugate acid of D-lysinate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as lysine  .


The molecule <smiles>C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N</smiles> is azobenzene substituted at each of the phenyl 4-positions by an amino group. It has a role as a carcinogenic agent. It is a primary arylamine and a member of azobenzenes. It derives from an azobenzene.


The molecule <smiles>C(OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> <smiles>C(OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> is an O-acylcarnitine compound having hexanoyl as the acyl substituent. It has the role of human metabolite .  It is also related to or classified as hexanoate ester  . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>CCCCCCCCCCCCCCC(O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A 2-hydroxy fatty acid comprising a C16 straight chain carrying a hydroxy substituent at position 2. It has the role of human metabolite . It is a conjugate acid of 2-hydroxyhexadecanoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as hydroxypalmitic acid .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)C</smiles> is a triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. It has a role as a human metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.


The molecule <smiles>C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is the six-membered ring form of L-arabinose. It has a role as an Escherichia coli metabolite and a mouse metabolite.


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO</smiles> is the D-enantiomer of iditol. It has the role of fungal metabolite . It is also related to or classified as iditol  .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(CO)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(CO)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is uvaol. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)O)SC3=CC=CC=C3</smiles> is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an apoptosis inhibitor, a cardioprotective agent, an anticonvulsant, a prodrug and a vasodilator agent. It is a thioester, a N-acyl-L-amino acid, an aryl sulfide and a L-proline derivative. It is a conjugate acid of a zofenopril(1-).


The molecule <smiles>[H][C@]1(O)C=C[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=C[C@@]([H])(O[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]2([H])O[C@]1([H])CC=C)\C=C\[C@H](O)CO</smiles> <smiles>[H][C@]1(O)C=C[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=C[C@@]([H])(O[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]2([H])O[C@]1([H])CC=C)\C=C\[C@H](O)CO</smiles> is A polycyclic ether comprising a linear sequence of five trans-fused oxacycles (three oxepines and two pyrans) which corresponds to the ABCDE ring fragment of ciguatoxin CTX1B. It has the role of epitope . It is also related to or classified as polycyclic ether , organic heteropentacyclic compound .


The molecule <smiles>CC(C)=CCC\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/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O</smiles> <smiles>CC(C)=CCC\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/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-erythro-pentofuranosid-2-ulose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose(1-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)[O-])O)O)NC(=O)C)NC(=O)C)O</smiles> is a monocarboxylic acid anion arising from deprotonation of the carboxy group of pseudaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a pseudaminic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an N-(2-hydroxyhexacosanoyl)phytosphingosine in which the 4-hydroxy group on the phytosphingosine portion has R-configuration. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C(O)=O)[C@@H](C)O)=O</smiles> <smiles>C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C(O)=O)[C@@H](C)O)=O</smiles> is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the threonine portion has L-configuration. It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is adenosine . It is a conjugate acid of N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate . It is also related to or classified as N-(adenosin-N(6)-ylcarbonyl)threonine , L-threonine derivative .


The molecule <smiles>CC(=C)C(O)CCC(=C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O</smiles> <smiles>CC(=C)C(O)CCC(=C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O</smiles> is ferruginene C. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)C=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@H](O)C=O</smiles> is A D-lyxose in open-chain aldehyde form. It is also related to or classified as D-lyxose .


The molecule <smiles>CCCCCCCC(C(O)=O)C(O)=O</smiles> <smiles>CCCCCCCC(C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is malonic acid substituted with a heptyl group at position C-2. It has the role of metabolite . Its functional parent is malonic acid . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is beta. It has the role of epitope . It is also related to or classified as alpha-Neu5Ac-(2->8)-Neu5Ac  .


The molecule <smiles>C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F</smiles> is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a benzoxazine, an acetylenic compound, an organochlorine compound, an organofluorine compound and a member of cyclopropanes.


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)I</smiles> is a phenylalanine derivative that is phenylalanine carrying an iodo group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and an organoiodine compound.


The molecule <smiles>[H][C@]12Oc3cc(C)cc(O)c3[C@@]1([H])[C@@H](CC[C@]2(C)O)C(=C)C\C=C\C(C)(C)O</smiles> <smiles>[H][C@]12Oc3cc(C)cc(O)c3[C@@]1([H])[C@@H](CC[C@]2(C)O)C(=C)C\C=C\C(C)(C)O</smiles> is ferruginene B, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C(OC)=C(OC)C=C4O</smiles> <smiles>O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C(OC)=C(OC)C=C4O</smiles> is 5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1</smiles> <smiles>CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has the role of anticoagulant . It has the role of prodrug . It has the role of EC 3.4.21.5 (thrombin) inhibitor . Its functional parent is dabigatran .    It is also related to or classified as carboxylic ester  . It is also related to or classified as carboxamidine  . It is also related to or classified as benzimidazoles , beta-alanine derivative , pyridines , aromatic amide .


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol glycoside derived from neomycin and consisting of neamine substituted at position 3 by a 3-O-(2-amino-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranosyl)-beta-D-ribofuranosyl group. Its functional parent is neamine . It is also related to or classified as amino cyclitol glycoside .


The molecule <smiles>C[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Gly. It is a tautomer of an Ala-Gly.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-glucopyranose and 2-acetamido-2-deoxyalpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-alpha-D-galactosamine and an alpha-D-glucose.


The molecule <smiles>C[C@H]1[C@@H]([C@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=NC=CC(=C2OCOC(=O)C(C)C)OC)CC3=CC=CC=C3)OC(=O)C(C)C</smiles> is a carboxamide resulting from the formal condensation of the carboxy group of 3-[(isobutyryloxy)methoxy]-4-methoxypyridine-2-carboxylic acid with the amino group of (3S,6S,7R,8R)-3-amino-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate. Introduced by Dow AgroSciences, it is an antibiotic fungicide with a new target site for disease control in Septoria species. It has a role as an agrochemical. It is an antibiotic fungicide, a member of pyridines, a lactone, an acetal and a secondary carboxamide.


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)O)O</smiles> is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as a human xenobiotic metabolite, a plant metabolite, an antineoplastic agent, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor and an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It is a member of catechols and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate.


The molecule <smiles>[H][C@]12Oc3cc(C)cc(O)c3[C@@]1([H])[C@@H](CC[C@]2(C)O)C(=C)CCC(O)C(C)=C</smiles> <smiles>[H][C@]12Oc3cc(C)cc(O)c3[C@@]1([H])[C@@H](CC[C@]2(C)O)C(=C)CCC(O)C(C)=C</smiles> is ferruginene A, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](/C(=C/C3=[NH+]/C(=C(\\C4=[NH+][C@H]([C@@H]([C@@]4(C)CCC(=O)[O-])CC(=O)[O-])[C@]5([C@@]([C@@H](C1=[NH+]5)CCC(=O)[O-])(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])(C)CC(=O)N</smiles> is a precorrin carboxylic acid anion that is the dianionic form of hydrogenobyrinic acid a,c-diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid a,c-diamide. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-).


The molecule <smiles>NCC(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>NCC(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide consisting of L-proline having a glycyl residue attached to its alpha-amino group. It has the role of metabolite . Its functional parent is glycine . Its functional parent is L-proline . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCCCCC(O)C([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCC(O)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . Its functional parent is hexadecanoate . It is also related to or classified as 2-hydroxy fatty acid anion 16:0  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>C/C/1=C\\CC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C</smiles> is a sesquiterpene derived from germacrane by dehydrogenation across the C(1)-C(10) and C(4)-C(5) bonds and cyclisation across the C(8)-C(9) bond. It has a role as a metabolite. It derives from a hydride of a germacrane.


The molecule <smiles>CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a L-glutamine derivative that is L-glutamine substituted by a 1-[(carboxymethyl)amino]-1-oxobutan-2-yl at the terminal amino nitrogen atom. It has a role as a biomarker and a human metabolite.


The molecule <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCC[NH3+])[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O</smiles> is an organic cation obtained by the protonation of the amino group of FR901469. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a FR901469.


The molecule <smiles>CC1OC(=O)C(O)=C1C</smiles> <smiles>CC1OC(=O)C(O)=C1C</smiles> is sotolone. It has the role of metabolite . It is also related to or classified as butenolide  .


The molecule <smiles>CP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A C-nitro compound that is a phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206. It has the role of epitope . It is also related to or classified as C-nitro compound , organophosphonate oxoanion .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is the conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3. It is a conjugate base of a pelargonidin 3-O-rutinoside.


The molecule <smiles>CS(O)(=O)=O.CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1</smiles> <smiles>CS(O)(=O)=O.CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1</smiles> is A methanesulfonate salt obtained by reaction of dabigatran etexilate with one equivalent of dabigatran etexilate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has the role of anticoagulant . It has the role of prodrug . It has the role of EC 3.4.21.5 (thrombin) inhibitor . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>CC(C)=CCC\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/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(C)=CCC\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/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-arabinofuranose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of trans,octacis-decaprenylphospho-beta-D-arabinofuranose(1-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>C=C[C@H](CC(=NO)SC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of (3S)-N,3-dihydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. It is a desulfoglucosinolic acid and a secondary allylic alcohol.


The molecule <smiles>C[S@](=O)CC[C@@H](C(=O)O)N</smiles> is the (S)-oxido diastereomer of L-methionine S-oxide. It is an enantiomer of a D-methionine (R)-S-oxide. It is a tautomer of a L-methionine (S)-S-oxide zwitterion.


The molecule <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)O</smiles> <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as arachidonoyl. It has the role of human metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) . It is also related to or classified as 1-acyl-sn-glycero-3-phospho-D-myo-inositol  .


The molecule <smiles>Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[nH]c(=O)c3nc2c(O)c1C</smiles> <smiles>Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[nH]c(=O)c3nc2c(O)c1C</smiles> is flavin-adenine dinucleotide (FAD) in which the hydrogen at position 6 of the benzo[g]pteridinedione moiety is substituted by a hydroxy group. It has the role of cofactor . It is a conjugate acid of 6-hydroxy-FAD(3-) . It is also related to or classified as flavin adenine dinucleotide .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Timosaponin A-III. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC([NH3+])C(O)=O</smiles> <smiles>CC([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of alanine. It has the role of metabolite . It is a conjugate acid of alanine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the D-enantiomer of mannitol. It has the role of compatible osmolytes . It has the role of metabolite . It has the role of antiglaucoma drug . It has the role of osmotic diuretic . It has the role of sweetening agent . It has the role of allergen . It has the role of hapten . It has the role of Escherichia coli metabolite . It has the role of food anticaking agent . It has the role of food stabiliser . It has the role of food humectant . It has the role of food thickening agent . It has the role of food bulking agent . It is also related to or classified as mannitol  .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is A UDP-N-acetyl-D-mannosaminouronate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-mannosaminouronate(3-) . It is also related to or classified as UDP-N-acetyl-D-mannosaminouronic acid  .


The molecule <smiles>C/C(=N/NC(=O)N)/C1=CC(=CS1)CNC(=O)CCl</smiles> is a semicarbazone obtained by formal condensation of the keto group of N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide with the hydrazino group of semicarbazide. It is a member of thiophenes, a member of ureas, an organochlorine compound, a monocarboxylic acid amide and a semicarbazone. It derives from a chloroacetic acid and a semicarbazide.


The molecule <smiles>C(=O)(NN)NN</smiles> is a carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine. It is a carbohydrazide and a one-carbon compound. It derives from a hydrazine and a carbazic acid.


The molecule <smiles>O=C1C2=C(OC([C@@H]1O)(C)C)C=3C(=O)[C@@H]4[C@H](C)[C@H](C3C(=C2)CC=C(C)C)C4</smiles> <smiles>O=C1C2=C(OC([C@@H]1O)(C)C)C=3C(=O)[C@@H]4[C@H](C)[C@H](C3C(=C2)CC=C(C)C)C4</smiles> is Aintennol F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCC[C@@H](C)CCCO</smiles> <smiles>CCC[C@@H](C)CCCO</smiles> is (R)-4-methyl-1-heptanol. It has the role of metabolite . It is also related to or classified as aliphatic alcohol  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol phosphate having ten prenyl units in the chain (the all-trans-isomer). It is a conjugate acid of a decaprenol phosphate(2-).


The molecule <smiles>OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that is (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol having an alpha-D-glucosyl residue attached at position 4. It has the role of metabolite . Its functional parent is alpha-D-glucose . Its functional parent is duvoglustat . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. A pentamer of (3R)-hydroxybutanoic acid; major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid.


The molecule <smiles>CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O</smiles> is a teicoplanin A2 that has decanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.


The molecule <smiles>CC(C)=CCC\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\COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(C)=CCC\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\COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is D-mannosyl undecaprenyl phosphate. It is a conjugate acid of D-mannosyl undecaprenyl phosphate(1-) . It is also related to or classified as mannose phosphate , polyprenyl glycosyl phosphate .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> is the D-enantiomer of mannonate. It has the role of Escherichia coli metabolite . It is also related to or classified as mannonate .


The molecule <smiles>CC[C@@H]1OC(CC(C)C)O[C@H]1C</smiles> <smiles>CC[C@@H]1OC(CC(C)C)O[C@H]1C</smiles> is rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(2-methylpropyl)-1,3-dioxolane. It has the role of metabolite . It is also related to or classified as dioxolane .


The molecule <smiles>[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)c1nsc3ccccc13)C2=O</smiles> <smiles>[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)c1nsc3ccccc13)C2=O</smiles> is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atypical antipsychotic for the treatment of schizophrenia. It has the role of adrenergic antagonist . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of second generation antipsychotic . Its functional parent is maleimide . It is also related to or classified as dicarboximide  . It is also related to or classified as bridged compound , N-arylpiperazine , 1,2-benzisothiazole .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid. Its functional parent is docosanoic acid . It is a conjugate acid of docosanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as very long-chain fatty acyl-CoA .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of oleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an acaricide. It derives from an oleic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O</smiles> is n-Acetylneuraminic acid with beta configuration at the anomeric centre. It has a role as an epitope. It derives from a beta-neuraminic acid. It is a conjugate acid of a N-acetyl-beta-neuraminate.


The molecule <smiles>CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1</smiles> <smiles>CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1</smiles> is A benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. It has the role of diuretic . It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of cardiotonic drug . It has the role of sodium channel blocker . It has the role of K-ATP channel agonist . It is also related to or classified as sulfone  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzothiadiazine .


The molecule <smiles>CCC(C)C1O[C@@H](C)[C@H](CC)O1</smiles> <smiles>CCC(C)C1O[C@@H](C)[C@H](CC)O1</smiles> is rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(1-methylpropyl)-1,3-dioxolane. It has the role of metabolite . It is also related to or classified as dioxolane .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-docosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-docosenoyl-CoA(4-).


The molecule <smiles>[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1C[NH+]1CCN(CC1)c1nsc3ccccc13)C2=O</smiles> <smiles>[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1C[NH+]1CCN(CC1)c1nsc3ccccc13)C2=O</smiles> is an organic cation that is the conjugate acid of lurasidone. It is a conjugate acid of lurasidone . It is also related to or classified as organic cation .