The molecule <smiles>CCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-myristoleic acid. Its functional parent is myristoleic acid . It is a conjugate acid of (9Z)-myristoleoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>C[As](=O)(C)O</smiles> is the organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups. It has a role as a xenobiotic metabolite. It derives from an arsinic acid. It is a conjugate acid of a dimethylarsinate.


The molecule <smiles>CCCCS(=O)(=O)[O-]</smiles> is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is butyl. It is a conjugate base of a butane-1-sulfonic acid.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 16. It is a 3-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of an estrane.


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


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)OS(=O)(=O)O)O</smiles> is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 4. It derives from a D-galactopyranose.


The molecule <smiles>Cl.[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>Cl.[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 A hydrochloride obtained by reaction of lurasidone with one equivalent of hydrochloric acid. An atypical antipsychotic agent used 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 . It is also related to or classified as hydrochloride .


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is A primary ammonium ion obtained by protonation of the four amino groups and deprotonation of the carboxy group of gamma-L-glutamylbutirosin B; major species at pH 7.3. Its functional parent is neamine(4+) . It is a conjugate acid of gamma-L-glutamylbutirosin B . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CC(C)[C@@H]1CC=C2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a diol and a pentacyclic triterpenoid.


The molecule <smiles>C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2</smiles> is a razoxane. It has a role as a chelator, an antineoplastic agent, a cardiovascular drug and an immunosuppressive agent.


The molecule <smiles>O1C=2C(=C(O)C(O)=C(OC)C2)C(=O)C=C1C3=CC=CC=C3</smiles> <smiles>O1C=2C(=C(O)C(O)=C(OC)C2)C(=O)C=C1C3=CC=CC=C3</smiles> is Negletein. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)O)OO)OO</smiles> is a docosanoid that is (8E,10Z,13Z,15E,19Z)-docosapentaenooic acid carrying two hydroperoxy substituents at positions 7 and 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate.


The molecule <smiles>CC([NH3+])C([O-])=O</smiles> <smiles>CC([NH3+])C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


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


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


The molecule <smiles>[NH3+][C@@H](C([O-])=O)c1ccccc1</smiles> <smiles>[NH3+][C@@H](C([O-])=O)c1ccccc1</smiles> is A D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-alpha-phenylglycine; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>C(CS(=O)(=O)O)N</smiles> is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has a role as a human metabolite, an antioxidant, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a glycine receptor agonist, a nutrient and a radical scavenger. It is a conjugate acid of a 2-aminoethanesulfonate. It is a tautomer of a taurine zwitterion.


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(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as UDP-N-acetyl-D-mannosaminouronate(3-)  .


The molecule <smiles>[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O</smiles> is an organic cation obtained by protonation of the four free amino groups of butirosin B; major species at pH 7.3. Its functional parent is neamine(4+) . It is a conjugate acid of butirosin B . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3 It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside.


The molecule <smiles>C1=CC(=C(C=C1/C=C\\C(=O)O)O)[O-]</smiles> is the conjugate base of cis-caffeic acid; major species at pH 7.3. It is a conjugate base of a cis-caffeic acid.


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


The molecule <smiles>[H][C@]1(CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)C=C1O)C(C)=C</smiles> <smiles>[H][C@]1(CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)C=C1O)C(C)=C</smiles> is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has the role of antimicrobial agent . It has the role of plant metabolite . It is also related to or classified as resorcinols , phytocannabinoid , olefinic compound .


The molecule <smiles>CSCC[C@@H](N)C(O)=O</smiles> <smiles>CSCC[C@@H](N)C(O)=O</smiles> is an optically active form of methionine having D-configuration. It is a conjugate acid of D-methioninate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as methionine  .


The molecule <smiles>[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(N)n1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(N)n1)C([O-])=O</smiles> is A cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil.  Used for the treatment of adults with acute bacterial skin and skin structure infections. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of drug metabolite . It is also related to or classified as cephalosporin  .  It is also related to or classified as oxime O-ether  . It is also related to or classified as iminium betaine , thiadiazoles , 1,3-thiazoles .


The molecule <smiles>[H]C(=O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>[H]C(=O)C(O)CCCCCCCCCCCCCCCC</smiles> is A long-chain aldehyde that is octadecanal in which one of the hydrogens at position 2 is replaced by a hydroxy group. It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>CC1=CC=C(C=C1)C(C)C</smiles> is a monoterpene that is toluene substituted by an isopropyl group at position 4. It has a role as a plant metabolite, a volatile oil component and a human urinary metabolite. It is a member of toluenes and a monoterpene.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diglyceride where arachidonoyl and oleoyl are the two acyl groups. It derives from an arachidonic acid and an oleic acid.


The molecule <smiles>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 an acyl-CoA(4-) that is the tetraanion of octanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an octanoyl-CoA.


The molecule <smiles>CCC1OC(CC)(CC)OC1C</smiles> <smiles>CCC1OC(CC)(CC)OC1C</smiles> is (4S,5S)/(4R,5R)-2,2,4-triethyl-5-methyl-1,3-dioxolane. It has the role of metabolite . It is also related to or classified as dioxolane .


The molecule <smiles>[NH3+]CCC[C@H]([NH3+])CC([O-])=O</smiles> <smiles>[NH3+]CCC[C@H]([NH3+])CC([O-])=O</smiles> is conjugate acid of (3S)-3,6-diaminohexanoic acid. It is a conjugate acid of (3S)-3,6-diaminohexanoic acid . It is also related to or classified as amino-acid cation .


The molecule <smiles>C(CCCCCCCCO)CCCCCCC/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is 19-hydroxynonadecanoic acid which has been dehydrogenated to introduce a trans double bond at the 2-3 position. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>CCS(=O)(=O)Nc1ccc2NC(=O)\C(c2c1)=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1</smiles> <smiles>CCS(=O)(=O)Nc1ccc2NC(=O)\C(c2c1)=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1</smiles> is an oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4-(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation. It has the role of Aurora kinase inhibitor .  It is also related to or classified as sulfonamide  .  It is also related to or classified as enamine  . It is also related to or classified as piperidines , oxindoles , tertiary amino compound .


The molecule <smiles>Cc1ncc(CO)c(C)c1O</smiles> <smiles>Cc1ncc(CO)c(C)c1O</smiles> is A pyridine ring substituted with methyl groups at positions 2 and 4, a hydroxyl at position 3, and a hydroxymethyl group at position 5. It has the role of metabolite . It is also related to or classified as methylpyridines , monohydroxypyridine , hydroxymethylpyridine .


The molecule <smiles>C[C@H]1C[C@@]23[C@@H]4CC[C@@]5(C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O)O</smiles> is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).


The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is daidzein substituted by a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a glycosyloxyisoflavone, a malonate ester and a monosaccharide derivative. It derives from a daidzein 7-O-beta-D-glucoside.


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is an alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration. It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is D-mannitol . It is a conjugate acid of D-mannitol 1-phosphate(2-) . It is also related to or classified as alditol 1-phosphate , hexitol phosphate .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the N-acyl group is specified as indol-3-ylacetyl. It is a N-acylglycine and an indoleacetic acid amide conjugate.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A homoflavonoid glycoside that is  ophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is ophioglonol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , homoflavonoid glycoside , hydroxy homoflavonoid .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)C(O)=O</smiles> is Formononetin 7-O-glucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>Cl[Cu]</smiles> is an inorganic chloride of copper in which the metal is in the +1 oxidation state. It has a role as a molluscicide and an agrochemical. It is an inorganic chloride and a copper molecular entity. It contains a copper(1+).


The molecule <smiles>C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2[nH]cnc12</smiles> <smiles>C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2[nH]cnc12</smiles> is A member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively. It has the role of antineoplastic agent . It has the role of cell dedifferentiation agent . It has the role of adenosine A3 receptor antagonist . It has the role of Aurora kinase inhibitor . Its functional parent is 9H-purine-2,6-diamine . It is also related to or classified as purines , morpholines , secondary amino compound , tertiary amino compound .


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the four free amino groups and deprotonation of the phosphate OH groups of 5''-phosphoribostamycin; major species at pH 7.3. Its functional parent is ribostamycin(4+) . It is a conjugate acid of 5''-phosphoribostamycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a zwitterion resulting from the transfer of a proton for the carboxy group to the amino group of the L-gamma-glutamyl residue of S-methylglutathione. It is a conjugate acid of a S-methyl glutathione(1-). It is a tautomer of a S-methylglutathione.


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O</smiles> is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups.. It is an aldehyde, an enone, a macrolide antibiotic, a monosaccharide derivative, a disaccharide derivative and a leucomycin. It derives from a tylactone. It is a conjugate acid of a demethylmacrocin(1+).


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]</smiles> is a nitrobenzoic acid carrying the nitro substituent at position 2. It derives from a benzoic acid. It is a conjugate acid of a 2-nitrobenzoate.


The molecule <smiles>NCCC[C@@H](N)C(O)=O</smiles> <smiles>NCCC[C@@H](N)C(O)=O</smiles> is the D-enantiomer of ornithine. It is an intermediate metabolite produced in the urea cycle. It has the role of mouse metabolite . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as ornithine  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is ophioglonol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as homoflavonoid glycoside , hydroxy homoflavonoid .


The molecule <smiles>C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a sulfonium compound that is the S-adenosyl derivative of L-methionine. It is an intermediate in the metabolic pathway of methionine. It has a role as a coenzyme, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, a Mycoplasma genitalium metabolite and a cofactor. It is a conjugate acid of a S-adenosyl-L-methioninate. It is a tautomer of a S-adenosyl-L-methionine zwitterion.


The molecule <smiles>CCSC(C)CC1CC(=O)C(=C(O)C1)C(CC)=NOC\C=C\Cl</smiles> <smiles>CCSC(C)CC1CC(=O)C(=C(O)C1)C(CC)=NOC\C=C\Cl</smiles> is an oxime O-ether resulting from the formal conversion ot the acyclic keto group of 5-[2-(ethylsulfanyl)propyl]-3-hydroxy-2-propionylcyclohex-2-en-1-one to the corresponding oxime with subsequent O-alkylation of the oxime by an (E)-3-chloroallyl group. It is used as a selective postemergence herbicide for the control of annual and perennial grasses in numerous crops, including alfalfa, celery, clover, conifers, cotton, cranberries, garlic, onions, ornamentals, peanuts, soybeans, strawberries, sugarbeet, sunflowers, and vegetables; the (-)-enantiomer has been reported to be more active than the (+)-enantiomer. It has the role of herbicide . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It is also related to or classified as organic sulfide  . It is also related to or classified as enol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as oxime O-ether  . It is also related to or classified as cyclic ketone , beta-diketone .


The molecule <smiles>[O-]C(=O)C(=O)\C=C1OC(=O)C=C/1</smiles> <smiles>[O-]C(=O)C(=O)\C=C1OC(=O)C=C/1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCCCC</smiles> is a phosphatidylcholine O-40:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-40:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid.


The molecule <smiles>C[C@@H]([C@@H](O)P(=O)(O)O)O</smiles> is a member of the class of phosphonic acids that is propylphosphonic acid substituted by hydroxy groups at positions 1 and 2 (the 1S,2S-stereoisomer). It is a member of phosphonic acids, a secondary alcohol and a glycol. It is a conjugate acid of a (1S,2S)-1,2-dihydroxypropylphosphonate(1-).


The molecule <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3C)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3C)C4=CC(O)=C(O)C=C4)C(O)C(O)[C@H](O)C1</smiles> is 8-C-Methylquercetin 3-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O</smiles> is an aspartate salt that is the diaspartate salt of pasireotide. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used for treatment of Cushing's disease. It has a role as an antineoplastic agent and a prodrug. It contains a pasireotide(2+).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=3OC=4C(=C(O)C=5OCOC5C4)C(=O)C3OC)C=C2)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=3OC=4C(=C(O)C=5OCOC5C4)C(=O)C3OC)C=C2)C(O)=O</smiles> is Gomphrenol 3-methylether 4'-glucuronide. It is also related to or classified as beta-D-glucosiduronic acid , flavonoids .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(-c3ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c3)c(CO)c4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(-c3ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c3)c(CO)c4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A homoflavonoid glycoside that is ophioglonol attached to a 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is ophioglonol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as homoflavonoid glycoside , hydroxy homoflavonoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)N)C(=O)O</smiles> is a tripeptide composed of L-phenylalanine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-proline.


The molecule <smiles>COC(=O)CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a uridine 5'-phosphate that is the 5-(2-methoxy-2-oxoethyl) derivative of uridine 5'-monophosphate. It is a uridine 5'-phosphate and a methyl ester. It derives from a uridine 5'-monophosphate.


The molecule <smiles>O1C(CC(=O)C=2C1=C(OC)C(OC)=C(OC)C2O)C3=CC=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=C(OC)C(OC)=C(OC)C2O)C3=CC=C(O)C=C3</smiles> is 5,4'-Dihydroxy-6,7,8-trimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@H](C(=O)O)N)SSC[C@H](C(=O)O)N</smiles> is the D-enantiomer of cystine. It has a role as an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is an enantiomer of a L-cystine. It is a tautomer of a D-cystine zwitterion.


The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> <smiles>CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> is A homoflavonoid glycoside that is 5'-prenylophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has the role of plant metabolite . Its functional parent is ophioglonol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , homoflavonoid glycoside , hydroxy homoflavonoid .


The molecule <smiles>C(CCC=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a polyunsaturated fatty acid that is arachidonic acid substituted at position 20 by an oxo group. It is a long-chain fatty acid, a polyunsaturated fatty acid and an omega-oxo fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 20-oxoarachidonate.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)CO)[O-])CO</smiles> is a 2-acylglycerophospho-(2'-acylglycerol)(1-) obtained by deprotonation of the phosphate OH group of (R,R)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (R,R)-bis(2-oleoylglycero)-3-phosphate. It is an enantiomer of a (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-).


The molecule <smiles>CCCCC\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCC(O)=O</smiles> is A straight-chain, diunsaturated, 14-carbon long-chain fatty acid with cis-double bonds at positions C-5 and C-8. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid .


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</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</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of trans,polycis-decaprenyl phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-arachidonoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-arachidonoyl-gamma-aminobutyric acid.


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)O)[O-]</smiles> is a dihydroxybenzoate that is the conjugate base of 2,5-dihydroxybenzoic acid; major species at pH 7.3. It has a role as a human metabolite and a fungal metabolite. It is a conjugate base of a 2,5-dihydroxybenzoic acid.


The molecule <smiles>CC1=CN=C(C)C(C)=N1</smiles> <smiles>CC1=CN=C(C)C(C)=N1</smiles> is A member of the class of pyrazines that is pyrazine in which three hydrogens at positions 2, 3 and 5 have been replaced by methyl groups. It has the role of pheromone . It has the role of flavouring agent . It has the role of animal metabolite . It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as pyrazines .


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


The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> <smiles>CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> is A homoflavonoid glycoside that is 5'-prenylophioglonol attached to 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has been isolated from the whole plant of Ophioglossum pedunculosum and exhibits anti-HBV activity. It has the role of anti-HBV agent . It has the role of plant metabolite . Its functional parent is ophioglonol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as disaccharide derivative , homoflavonoid glycoside , hydroxy homoflavonoid .


The molecule <smiles>CCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-dodecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-dodecylglycerone 3-phosphate.


The molecule <smiles>[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O</smiles> is A cephalosporin having [4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl and {(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino side groups located at positions 3 and 7 respectively. The N-phospho prodrug of ceftaroline, a broad-spectrum antibiotic active against methicillin-resistant Staphylococcus aureus (MRSA). It is used for the treatment of adults with acute bacterial skin and skin structure infections. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of prodrug . Its functional parent is ceftaroline . It is also related to or classified as cephalosporin  .  It is also related to or classified as oxime O-ether  . It is also related to or classified as iminium betaine , organic phosphoramidate , thiadiazoles , 1,3-thiazoles .


The molecule <smiles>CC(=C)CCOP([O-])([O-])=O</smiles> <smiles>CC(=C)CCOP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of isopentenyl phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C=C23)O)OC)CO)CO</smiles> is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a polyphenol and a dimethoxybenzene.


The molecule <smiles>CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N</smiles> is a substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An anticonvulsant used to treat seizures associated with epilepsy in adults. It has a role as an anticonvulsant and a potassium channel modulator. It is a carbamate ester, an organofluorine compound, a substituted aniline and a secondary amino compound. It derives from a benzene-1,2,4-triamine.


The molecule <smiles>[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O</smiles> <smiles>[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O</smiles> is calcium hydrogenphosphate dihydrate. It is also related to or classified as calcium salt , hydrate .


The molecule <smiles>CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]</smiles> is a member of the class of substituted anilines that is N-(pentan-3-yl)aniline bearing two additional nitro substituents at positions 2 and 6 as well as two methyl substituents at positions 3 and 4. A herbicide used to control most annual grasses and many annual broad-leaved weeds. It has a role as a herbicide, an environmental contaminant and an agrochemical. It is a substituted aniline, a secondary amino compound and a C-nitro compound.


The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> <smiles>CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> is A homoflavonoid glycoside that is 5'-prenylophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is ophioglonol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as homoflavonoid glycoside , hydroxy homoflavonoid .


The molecule <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)COC2=CC=CC=C2)C/C=C\CCCC(=O)NCC3CC3</smiles> <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)COC2=CC=CC=C2)C/C=C\CCCC(=O)NCC3CC3</smiles> is 16-phenoxy tetranor PGF2alpha cyclopropyl methyl amide. It is also related to or classified as prostanoid  .


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)Br)O</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a bacterial xenobiotic metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate.


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the four free amino groups of neamine; major species at pH 7.3. It is a conjugate acid of neamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC12C(C3C1(C(=O)NC(=O)N3[C@H]4C[C@@H]([C@H](O4)CO)O)C)N(C(=O)NC2=O)[C@H]5C[C@@H]([C@H](O5)CO)O</smiles> is a nucleoside analogue obtained by formal cyclodimerisation of thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.


The molecule <smiles>CC(=O)OC1=CC2=C(C=C1)C(=C(C(O2)(C)C)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2 and a 4-methoxyphenyl group at positions 3 and 4 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.


The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1</smiles> <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1</smiles> is the citric acid salt of fentanyl, comprising equimolar amounts of citric acid and fentanyl. A mu-opioid receptor agonist, it is a potent opioid analgesic used in the management of labour pain, postoperative pain, and chronic intractable cancer pain. It is also widely used as the analgesic component of balanced anaesthesia. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as citrate salt .


The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> <smiles>CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO</smiles> is A homoflavonoid glycoside that is ophioglonol substituted by a prenyl group at position 5' as well as 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. Isolated from the whole plants of Ophioglossum pedunculosum, it exhibits  anti-HBV activity. It has the role of anti-HBV agent . It has the role of plant metabolite . Its functional parent is ophioglonol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as homoflavonoid glycoside , hydroxy homoflavonoid .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has a role as a human metabolite, an antidepressant, a GABA modulator, an intravenous anaesthetic and a sedative.


The molecule <smiles>CCCCCCCC\C=C/CCCC(O)=O</smiles> <smiles>CCCCCCCC\C=C/CCCC(O)=O</smiles> is A straight-chain, monounsaturated, 14-carbon long-chain fatty acid with a cis-double bond at position C-5. It is also related to or classified as tetradecenoic acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid .


The molecule <smiles>N[C@@H]1C[C@H](N)[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>N[C@@H]1C[C@H](N)[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 an amino cyclitol glycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol (2-deoxystreptamine) in which the pro-R hydroxy group is substituted by an alpha-D-glucosyl residue. Its functional parent is 2-deoxystreptamine . It is also related to or classified as amino cyclitol glycoside .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]</smiles> is a heme a and a ferroheme. It has a role as a mouse metabolite. It is a conjugate acid of a ferroheme a(2-).


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)OS(=O)(=O)O</smiles> is an aryl sulfate that is (2E)-3-phenylprop-2-enoic acid which is substituted by a sulfooxy group at position 4. It is produced by the seagrass Zostera marina and has very promising antifouling potential against several micro- and macrofouling organisms. It has a role as an antifouling biocide and a plant metabolite. It is an aryl sulfate and a member of cinnamic acids.


The molecule <smiles>ClCCN(CCCl)P1(=O)NCCCO1</smiles> <smiles>ClCCN(CCCl)P1(=O)NCCCO1</smiles> is A phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-chloroethyl groups at the amino nitrogen atom. It has the role of alkylating agent . It has the role of antineoplastic agent . It has the role of xenobiotic . It has the role of immunosuppressive agent . It has the role of antirheumatic drug . It has the role of carcinogenic agent . It has the role of environmental contaminant . It has the role of drug allergen .  It is also related to or classified as organochlorine compound  . It is also related to or classified as phosphorodiamide , nitrogen mustard .


The molecule <smiles>[H][C@@]12C[C@@H](C)CC[C@@]1([H])[C@]1(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C[C@@H](C)O)C(CO)=C[C@@]4(C)C\C=C\[C@@H](C)[C@]1([H])C=C2)OC3=O</smiles> <smiles>[H][C@@]12C[C@@H](C)CC[C@@]1([H])[C@]1(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C[C@@H](C)O)C(CO)=C[C@@]4(C)C\C=C\[C@@H](C)[C@]1([H])C=C2)OC3=O</smiles> is Maklamicin, (rel)-. It has the role of metabolite . It is also related to or classified as butenolide  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=CC(OC)=C3)C4=CC(OC)=C(OC)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=CC(OC)=C3)C4=CC(OC)=C(OC)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> is Tetramethylquercetin 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(O)=O.[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O</smiles> <smiles>CC(O)=O.[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O</smiles> is an acetate salt obtained by reaction of ceftaroline fosamil with one equivalent of acetic acid. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of prodrug . It is also related to or classified as acetate salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-hexacosanoyl derivative of C20 phytosphingosine. It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  . It is also related to or classified as C20 phytoceramide  .


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]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is (S)-naringenin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a neohesperidoside. It derives from a (S)-naringenin.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)CNC(=O)CN</smiles> is a tripeptide composed of glycine, glycine and L-isoleucine residues joined in sequence. It has a role as a metabolite. It is a tautomer of a Gly-Gly-Ile zwitterion.


The molecule <smiles>N[C@H](Cc1ccccc1)C(O)=O</smiles> <smiles>N[C@H](Cc1ccccc1)C(O)=O</smiles> is the D-enantiomer of phenylalanine. It is a conjugate acid of D-phenylalaninate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as phenylalanine  .


The molecule <smiles>C[C@@H](CC1=CC=CC=C1)NC</smiles> is a member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. It has a role as a neurotoxin, a psychotropic drug, a central nervous system stimulant, a xenobiotic and an environmental contaminant. It is a member of amphetamines and a secondary amine. It derives from a (S)-amphetamine. It is a conjugate base of a methamphetamine(1+).


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)c3ccccc3)C=C(C(O)=O)[C@@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)c3ccccc3)C=C(C(O)=O)[C@@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1</smiles> is 15,16-epoxy-2alpha-benzoyloxycleroda-3,13(16),14-trien-18-oic acid, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>O.CC(O)=O.[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O</smiles> <smiles>O.CC(O)=O.[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(NP(O)(O)=O)n1)C([O-])=O</smiles> is A hydrate that is the monohydrate form of ceftaroline fosamil acetate. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of prodrug . It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of C20 3-dehydrosphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of C20 3-dehydrosphinganine . It is also related to or classified as 3-dehydrosphingoid base(1+)  .


The molecule <smiles>CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC</smiles> is an organic thiophosphate that is ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and an ethyl ester.


The molecule <smiles>CSC[C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O</smiles> is dianion of S-methyl-5-thio-D-ribulose 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-methyl-5-thio-D-ribulose 1-phosphate.


The molecule <smiles>C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> <smiles>C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> is A quaternary ammonium ion that is the bis-choline ester of succinic acid. It has the role of muscle relaxant . It has the role of neuromuscular agent . It has the role of drug allergen . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as succinate ester .


The molecule <smiles>[H][C@@]12CC(=O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1</smiles> <smiles>[H][C@@]12CC(=O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1</smiles> is 15,16-epoxy-8alpha-(benzoyloxy)methyl-2-oxocleroda-3,13(16),14-trien-18-oic acid, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-tetradecenoic acid. Its functional parent is cis-tetradec-5-enoic acid . It is a conjugate acid of (5Z)-tetradecenoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>[NH3+]CCCC[NH2+]CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCCC[NH2+]CC[C@H]([NH3+])C([O-])=O</smiles> is the alpha-amino-acid cation formed from carboxyspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 10; the major structure of carboxyspermidine at pH 7.3. It is a conjugate acid of carboxyspermidine . It is also related to or classified as alpha-amino-acid cation .


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)OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glycoside composed of two beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It derives from a galactitol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)O)CO)O)CO)CO)O)O</smiles> is a linear amino trisaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an epitope.


The molecule <smiles>[H][C@@]12C[C@@H](O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1</smiles> <smiles>[H][C@@]12C[C@@H](O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1</smiles> is 15,16-epoxy-8alpha-(benzoyloxy)methyl-2R-hydroxycleroda-3,13(16),14-trien-18-oic acid, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>NCCSC[C@H](N)C(O)=O</smiles> <smiles>NCCSC[C@H](N)C(O)=O</smiles> is A cysteine derivative that is the S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects. It has the role of metabolite . It has the role of protein synthesis inhibitor . It has the role of EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitor . It is also related to or classified as L-cysteine thioether , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OCC2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by a feruloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound and a cinnamate ester. It derives from an isovitexin and a ferulic acid.


The molecule <smiles>CS(O)(=O)=O.[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C</smiles> <smiles>CS(O)(=O)=O.[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C</smiles> is A methanesulfonate salt obtained by reaction of eribulin with one equivalent of methanesulfonic acid. A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. It has the role of antineoplastic agent . It has the role of microtubule-destabilising agent . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[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>[NH3+][C@@H]1C[C@H]([NH3+])[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 an organic cation obtained by protonation of the two free amino groups of 2'-deamino-2'-hydroxyparomamine; major species at pH 7.3. It is a conjugate acid of 2'-deamino-2'-hydroxyparomamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=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)N</smiles> is a GDP-hexose having 4-amino-4,6-dideoxy-alpha-D-mannose as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups. It has a role as a fundamental metabolite. It derives from a beta-D-fructofuranose. It is a conjugate base of a beta-D-fructofuranose 6-phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which both acyl groups are palmitoyl. It has the role of epitope . It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>[H][C@@]12CCC=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1</smiles> <smiles>[H][C@@]12CCC=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1</smiles> is 15,16-epoxy-8alpha-(benzoyloxy)methylcleroda-3,13(16)14-trien-18-oic acid, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H](C(C)(C)O)OP(=O)(O)O</smiles> is a sesquiterpenoid, a methyl ester, a tertiary alcohol, an enoate ester and a phosphate monoester.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#12-CoA; major species at pH 7.3. It is a conjugate base of an oscr#12-CoA.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)CC#N</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)CC#N</smiles> is A steroid hormone that is 17beta-hydroxy-3-oxoestra-4,9-diene substituted at position 17 by a cyanomethyl group. Used as an oral contraceptive. It has the role of synthetic oral contraceptive . It has the role of progestin . It has the role of progesterone receptor agonist .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as aliphatic nitrile  . It is also related to or classified as steroid hormone .


The molecule <smiles>[NH3+]CCC[NH2+]CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCC[NH2+]CC[C@H]([NH3+])C([O-])=O</smiles> is the alpha-amino-acid cation formed from carboxynorspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 9; the major structure of carboxynorspermidine at pH 7.3. It is a conjugate acid of carboxynorspermidine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3</smiles> is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound.


The molecule <smiles>CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl</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 a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a benzothiadiazine, a sulfone and an organochlorine compound.


The molecule <smiles>OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O</smiles> is A glycine derivative in which a glycine core carries an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent. It has the role of epitope . Its functional parent is glutaric acid . It is also related to or classified as glycine derivative , C-nitro compound .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17. It has the role of micronutrient . It has the role of antidepressant . It has the role of antineoplastic agent . It has the role of anticholesteremic drug . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of fungal metabolite . It has the role of Daphnia galeata metabolite . It is a conjugate acid of all-cis-5,8,11,14,17-icosapentaenoate . It is also related to or classified as omega-3 fatty acid , icosapentaenoic acid .


The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)CCC[C@@H](O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> <smiles>COc1cc(O)c2C(=O)O[C@@H](C)CCC[C@@H](O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is Paecilomycin F. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxotetradecanedioic acid. It is a conjugate acid of a 3-oxotetradecanedioyl-CoA(5-).


The molecule <smiles>NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1</smiles> <smiles>NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1</smiles> is A 1-benzofuran that is 5-(piperazin-1-yl}-1-benzofuran-2-carboxamide having a (5-cyanoindol-3-yl)butyl group attached at position N-4 on the piperazine ring. Used for the treatment of major depressive disorder. It has the role of antidepressant . It has the role of serotonergic agonist . It has the role of serotonin uptake inhibitor . It is also related to or classified as nitrile  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as indoles , 1-benzofurans , N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[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]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[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]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of all five free amino groups of 6'''-oxoneomycin C; major species at pH 7.3. It is a conjugate acid of 6'''-oxoneomycin C . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CNC1CCCCC1</smiles> is a secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups. It has a role as a human xenobiotic metabolite.


The molecule <smiles>C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O</smiles> is a benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes. It has a role as an ultraviolet filter. It is a benzoate ester, a member of phenols and a member of salicylates. It derives from a salicylic acid.


The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> <smiles>COc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is LL-Z1640-1. It has the role of metabolite . It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>NC(=O)c1cc2cc(ccc2o1)N1CC[NH+](CCCCc2c[nH]c3ccc(cc23)C#N)CC1</smiles> <smiles>NC(=O)c1cc2cc(ccc2o1)N1CC[NH+](CCCCc2c[nH]c3ccc(cc23)C#N)CC1</smiles> is an organic cation that is the conjugate acid of vilazodone. It is a conjugate acid of vilazodone . It is also related to or classified as organic cation .


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 an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O</smiles> is a linear tetrasaccharide that consists of sucrose having a beta-D-fructosyl-(2->6)-beta-D-fructosyl moiety attached at position 6 of the fructosyl residue. It derives from a sucrose.


The molecule <smiles>C[C@@H]\\1[C@H]2[C@H](CC/C1=C\\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C</smiles> is a tricyclic diterpenoid that is is isolated from several plant species including Erythrophleum guineense and Erythrophleum ivorense. It is toxic with a digitalis like effect on the heart and a strong local anesthetic action. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antiseptic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a diol, an enoate ester and a tertiary amino compound. It derives from a hydride of a podocarpane.


The molecule <smiles>[H][C@@]12OC(C)(C)O[C@@]1([H])[C@@H](O)C\C=C\c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C\C=C\2</smiles> <smiles>[H][C@@]12OC(C)(C)O[C@@]1([H])[C@@H](O)C\C=C\c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C\C=C\2</smiles> is Cochliomycin A, (rel)-. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>Cl.NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1</smiles> <smiles>Cl.NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1</smiles> is A hydrochloride obtained by reaction of vilazodone with one equivalent of hydrochloric acid. Used for the treatment of major depressive disorder. It has the role of antidepressant . It has the role of serotonergic agonist . It has the role of serotonin uptake inhibitor . It is also related to or classified as hydrochloride .


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 an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-arabinofuranose; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CC(=O)[O-])C(/C=C(/C(=O)O)\\[O-])O</smiles> is dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid. It is a conjugate base of a 2,4-dihydroxyhept-2-enedioic acid. It is a tautomer of a 4-hydroxy-2-oxoheptanedioate.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[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 nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ATP; major species present at pH 7.3. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP(3-).


The molecule <smiles>C(\CCO)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])O</smiles> <smiles>C(\CCO)=C\C/C=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 5,20-di-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>[H][C@@]12C=C(C)C(=O)[C@@]1(O)C=C(C)[C@H](O)[C@@]1([H])[C@]3([H])[C@@](C)(COC(=O)C(\C)=C/C)[C@@]3(C[C@@H](C)[C@]21O)OC(=O)C(C)C</smiles> <smiles>[H][C@@]12C=C(C)C(=O)[C@@]1(O)C=C(C)[C@H](O)[C@@]1([H])[C@]3([H])[C@@](C)(COC(=O)C(\C)=C/C)[C@@]3(C[C@@H](C)[C@]21O)OC(=O)C(C)C</smiles> is rel-16-Angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,7beta-trihydroxytiglia-1,5-dien-3-one. It has the role of metabolite . It is also related to or classified as phorbol ester .


The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is Quercetin 3-(2G-rhamnosylgentiobioside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanine arising from deprotonation of diphosphate and alanine carboxy groups; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanine.


The molecule <smiles>OC(CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> <smiles>OC(CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A  diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma comosa. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1</smiles> <smiles>Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1</smiles> is A cyclo(tyrosyl-tyrosyl) in which both stereocentres have L-configuration. Synthesized by Mycobacterium tuberculosis. It has the role of metabolite . It is also related to or classified as cyclo(tyrosyl-tyrosyl)  .


The molecule <smiles>C[C@H](CC[C@H]([C@@H](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)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups. It is a conjugate base of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA.


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)OC(=O)/C=C/C4=CC=CC=C4)COC(=O)C)OC(=O)C)O)OC(=O)C</smiles> is an O-acyl carbohydrate that consists of beta-D-fructofuranosyl beta-D-glucopyranoside in which the hydroxy protons are replaced by acetyl and trans-cinnamoyl groups. Isolated from Phyllanthus niruri, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cinnamate ester, an acetate ester, a disaccharide derivative and an O-acyl carbohydrate. It derives from a trans-cinnamic acid.


The molecule <smiles>O=C1OC(C(CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)CC(O)C(C(=O)N[C@@H](C(N([C@H]1C(C)C)C)=O)CC3=CC=CC=C3)C</smiles> <smiles>O=C1OC(C(CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)CC(O)C(C(=O)N[C@@H](C(N([C@H]1C(C)C)C)=O)CC3=CC=CC=C3)C</smiles> is Colletotrichamide E. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>[H][C@@]12C=C(C)C(=O)[C@@]1(O)C=C(CO)C(=O)[C@@]1([H])[C@]3([H])[C@@](C)(COC(=O)C(\C)=C/C)[C@@]3(C[C@@H](C)[C@]21O)OC(=O)C(C)C</smiles> <smiles>[H][C@@]12C=C(C)C(=O)[C@@]1(O)C=C(CO)C(=O)[C@@]1([H])[C@]3([H])[C@@](C)(COC(=O)C(\C)=C/C)[C@@]3(C[C@@H](C)[C@]21O)OC(=O)C(C)C</smiles> is rel-16-Angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,5-diene-3,7-dione. It has the role of metabolite . It is also related to or classified as phorbol ester .


The molecule <smiles>N[C@@H](CCC(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)NCC(O)=O)C(O)=O</smiles> is A glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glycine. It has the role of human metabolite . It is a conjugate acid of gamma-Glu-Gly(1-) . It is also related to or classified as glutamyl-L-amino acid .


The molecule <smiles>COc1cc(CCC(=O)\C=C\CCc2ccc(O)cc2)ccc1O</smiles> <smiles>COc1cc(CCC(=O)\C=C\CCc2ccc(O)cc2)ccc1O</smiles> is A  diarylheptanoid that is (4E)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as enone  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A saturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of docosanoyl-CoA (behenoyl-CoA); major species at pH 7.3. Its functional parent is docosanoic acid . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O[C@H]2C[C@H](O[C@@H]2COP(=O)(O)O)O)O</smiles> is a 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2-deoxy-alpha-D-ribofuranos-5-yl group. It has a role as a Mycoplasma genitalium metabolite.


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


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylglycerol in which the phosphatidyl acyl groups are both tetradecanoyl (myristoyl). It is a conjugate acid of a ditetradecanoyl phosphatidylglycerol(1-).


The molecule <smiles>OC(=O)[C@H]1CCCN1</smiles> <smiles>OC(=O)[C@H]1CCCN1</smiles> is the D-enantiomer of proline. It has the role of mouse metabolite . It is a conjugate acid of D-prolinate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as proline  .


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/CCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-tetradecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (2E)-tetradecenedioyl-CoA.


The molecule <smiles>C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4-c3cc2O1</smiles> <smiles>C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4-c3cc2O1</smiles> is coptisine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from glycine and L-phenylalanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>Oc1ccc(CCC(=O)\C=C\C=C\c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(CCC(=O)\C=C\C=C\c2ccc(O)cc2)cc1</smiles> is A  diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>OC(C(O)=O)c1ccc2OCOc2c1</smiles> <smiles>OC(C(O)=O)c1ccc2OCOc2c1</smiles> is A 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group. It has the role of metabolite . Its functional parent is mandelic acid . It is also related to or classified as benzodioxoles , 2-hydroxy monocarboxylic acid .


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)C4=C(C=C(C=C4)Cl)Cl)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2,4-dichlorobenzoyl-CoA.


The molecule <smiles>CSSCC=C</smiles> is an organic disulfide having allyl and methyl as the two organic groups. It has a role as a plant metabolite and a volatile oil component.


The molecule <smiles>C[NH2+]CC([O-])=O</smiles> <smiles>C[NH2+]CC([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of sarcosine; major species at pH 7.3. It is also related to or classified as N-alkylglycine zwitterion  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OS(=O)(=O)O</smiles> is a monosaccharide sulfate that is D-glucopyranose carrying a single sulfo substituent at position 6. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-sulfate(1-).


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O[C@]2([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2O)[C@H](C)O[C@@H](O[C@@]2([H])[C@H](C)O[C@H]3O[C@]4([H])[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)[C@@H]1OC(=O)CCCCCCCCC</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O[C@]2([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2O)[C@H](C)O[C@@H](O[C@@]2([H])[C@H](C)O[C@H]3O[C@]4([H])[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)[C@@H]1OC(=O)CCCCCCCCC</smiles> is stoloniferin III. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>COc1cc(CCC(=O)CCCCc2ccc(O)cc2)ccc1O</smiles> <smiles>COc1cc(CCC(=O)CCCCc2ccc(O)cc2)ccc1O</smiles> is A diarylheptanoid that is 3-heptanone substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as ketone  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>Oc1ccc(CC2NC(=O)C(Cc3ccc(O)cc3)NC2=O)cc1</smiles> <smiles>Oc1ccc(CC2NC(=O)C(Cc3ccc(O)cc3)NC2=O)cc1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by p-hydroxybenzyl groups. It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=C[C@]34C)O</smiles> is a methyl prednisolone-16-carboxylate, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16alpha-carboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-heptadecylglycerone 3-phosphate.


The molecule <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is octanoic acid . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is jalapinolic acid .     It is also related to or classified as decanoate ester  . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>CCC(C)(C#CC#CC(C)(CC)O)O</smiles> is an acetylenic compound that is deca-4,6-diyne substituted by methyl groups at positions 3 and 8 and hydroxy groups at positions 3 and 8 respectively. It has a role as a metabolite. It is an acetylenic compound and a diol.


The molecule <smiles>CSCCCCC[C@@H](C(=O)O)NO</smiles> is an N-hydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxytrihomomethionine. It is a conjugate acid of a N-hydroxy-L-trihomomethioninate.


The molecule <smiles>Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1</smiles> is A  diarylheptanoid that is 3-heptanone substituted  by a 4-hydroxyphenyl group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as ketone  . It is also related to or classified as phenols  . It is also related to or classified as diarylheptanoid .


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-2-acetamido-2-deoxy-D-glucuronic acid having alpha-configuration at the anomeric centre. It is a conjugate acid of UDP-2-acetamido-2-deoxy-alpha-D-glucuronate(3-) . It is also related to or classified as UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid  .


The molecule <smiles>CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N</smiles> is a member of the class of indoles that is 6-chloro-5-fluoroindole in which the hydrogen attached to the nitrogen has been replaced by a 2-aminopropyl group. It is a member of indoles, an organofluorine compound, an organochlorine compound and a primary amino compound.


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)CO)O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of a N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine.


The molecule <smiles>[H]C(=Cc1ccccc1C(O)=O)C(=O)C(O)=O</smiles> <smiles>[H]C(=Cc1ccccc1C(O)=O)C(=O)C(O)=O</smiles> is 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. Its functional parent is benzoic acid . Its functional parent is but-3-enoic acid . It is also related to or classified as oxo carboxylic acid .


The molecule <smiles>Oc1ccc2c(oc3cccc(O)c3c2=O)c1O</smiles> <smiles>Oc1ccc2c(oc3cccc(O)c3c2=O)c1O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 5 and 6. It has the role of plant metabolite . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>C(C(=O)[C@H](C(=O)[O-])O)O</smiles> is the conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoate.


The molecule <smiles>Oc1ccc(CCC(=O)CC\C=C\c2ccccc2)cc1</smiles> <smiles>Oc1ccc(CCC(=O)CC\C=C\c2ccccc2)cc1</smiles> is A  diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as ketone  . It is also related to or classified as phenols  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen. Its functional parent is scyllo-inositol . It is also related to or classified as amino cyclitol .


The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C</smiles> is a triterpenoid saponin that is 3,16,28-trihydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative and a beta-D-glucosiduronic acid. It derives from an angelic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C1=CC=C(C=C1)C(=O)[O-].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of benzoic acid by a sodium ion. It has a role as an antimicrobial food preservative, a drug allergen, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an algal metabolite, a human xenobiotic metabolite and a plant metabolite. It contains a benzoate.


The molecule <smiles>[H]C(=O)[C@@](O)(CO)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@@](O)(CO)[C@H](O)[C@H](O)CO</smiles> is an aldopentose comprising D-ribose having a hydroxymethyl group at the 2-position. Its functional parent is D-ribose . It is also related to or classified as aldopentose  .


The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c5ccccc5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)CCCCC)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1</smiles> <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c5ccccc5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)CCCCC)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is hexanoic acid . Its functional parent is trans-cinnamic acid . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is jalapinolic acid .     It is also related to or classified as hexanoate ester  . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is an amino tetrasaccharide antigen consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen.


The molecule <smiles>Oc1ccc(CCC(=O)CC\C=C\c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(CCC(=O)CC\C=C\c2ccc(O)cc2)cc1</smiles> is A diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as ketone  . It is also related to or classified as phenols  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)C[NH+]2C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)C[NH+]2C</smiles> is an organic cation obtained by deprotonation of the tertiary amino group of festuclavine; major species at pH 7.3. It is a conjugate acid of festuclavine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-]</smiles> is an organic hydrogensulfate salt having 4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium as the counterion. It has a role as a fluorochrome, a histological dye, an antiseptic drug, an antibacterial agent, a poison and an environmental contaminant. It contains a brilliant green cation.


The molecule <smiles>CC(C(=O)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 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylacetoacetic acid. It has a role as a mouse metabolite. It derives from a butyryl-CoA. It is a conjugate acid of a 2-methylacetoacetyl-CoA(4-).


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O</smiles> is A N-acetyl-D-glucosamine 1-phosphate that is 2-deoxy-D-glucopyranose 1-(dihydrogen phosphate) substituted by an acetamido group at position 2. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as N-acetyl-D-glucosamine 1-phosphate .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 40:6 in which the acyl groups at C-1 and C-2 are (11Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a cis-vaccenic acid and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.


The molecule <smiles>CCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is trans-cinnamic acid . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is jalapinolic acid .     It is also related to or classified as octanoate ester  . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is pentadecanedioic acid which is substituted by methyl groups groups at positions 2 and 14, and by a hydroxy group at position 8. It is a drug used for the treatment of high LDL cholesterol, which is sometimes referred to as 'bad cholesterol'. It has a role as an antilipemic drug, an EC 2.3.3.8 (ATP citrate synthase) inhbitor and a prodrug.


The molecule <smiles>CC(=O)O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> <smiles>CC(=O)O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as acetate ester  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N</smiles> is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is also related to or classified as aminoglycoside .


The molecule <smiles>CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)O)/C)/C)C</smiles> is a C16 polyunsaturated fatty acid that is the (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid. It is a long-chain fatty acid, a polyunsaturated fatty acid, an epoxy fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a trideca-2,6-dienoic acid. It is a conjugate acid of a (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)NCCO)O</smiles> is an N-acylethanolamine resulting from the formal condensation of the carboxy group of prostaglandin D2 with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from a prostaglandin D2.


The molecule <smiles>[NH3+][C@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@H](CCC([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group. It is a conjugate acid of D-glutamate(2-) . It is also related to or classified as glutamate(1-)  .


The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c4ccccc4)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)[C@@H](C)CC)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1</smiles> <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c4ccccc4)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)[C@@H](C)CC)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is trans-cinnamic acid . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is jalapinolic acid . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>[C@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C</smiles> <smiles>[C@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C</smiles> is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has S at the chiral carbon. It has the role of epitope . It is also related to or classified as N-[4-(4-nitrophenylphospho)butanoyl]alanine  . It is also related to or classified as N-acyl-L-alanine  .


The molecule <smiles>CC(=O)O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> <smiles>CC(=O)O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as acetate ester  . It is also related to or classified as diarylheptanoid .


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](CO)[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](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is also related to or classified as aminoglycoside .


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]4N5C=C(C(=NC5=O)[C@H]6[C@@](C(=O)NC(=O)N6[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O)N9C=C(C(=O)NC9=O)C)OP(=O)(OC[C@H]3O4)O)(C)O)C)O</smiles> is a single-stranded DNA oligonucleotide containing four consecutive thymidyl residues, T1, T2, T3 and T4, arranged in the direction from the 5'-terminus to the 3'-terminus, with a (6-4) lesion at the central T2 and T3 residues. It has a role as an epitope.


The molecule <smiles>C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)[O-]</smiles> is an organic anion that is the major structure at pH 7.3 of 7-hydroxyisoflavone. It is a conjugate base of a 7-hydroxyisoflavone.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> is A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group. It has the role of mouse metabolite . It has the role of human metabolite . It has the role of Daphnia galeata metabolite . It has the role of algal metabolite .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as C27-steroid , cholestanoid .


The molecule <smiles>C[C@H]1[C@@H]2CCC3=C4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)CCCC(C)C</smiles> is a 3beta-sterol that is 5alpha-cholest-8(14)-en-3beta-ol bearing an alpha-methyl substituent at position 4. It is a 3beta-sterol and a cholestanoid.