The molecule <smiles>[Na+].[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> <smiles>[Na+].[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> is an organic sodium salt having benzylpenicilloate as the counterion. It is also related to or classified as organic sodium salt .


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C</smiles> is a member of the class of pyrazoles that is antipyrine substituted by an acetylamino group at position 4. It is a drug metabolite of metamizole. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazoles and a member of acetamides. It derives from an antipyrine.


The molecule <smiles>CCCCC/C=C\\C(/C=C\\CCCCCCCC(=O)O)O</smiles> is a HODE that is linoleic acid carrying a single hydroxy substituent at position 11. It is a HODE and a secondary allylic alcohol. It derives from a linoleic acid. It is a conjugate acid of a (9Z,12Z)-11-hydroxyoctadecadienoate.


The molecule <smiles>C(/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)O</smiles> <smiles>C(/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)O</smiles> is an undecaprenol where the geometry of the double bonds is specified as (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E). It is also related to or classified as undecaprenols .


The molecule <smiles>CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\\[C@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8</smiles> is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is an azamacrocycle, a member of pyrazines, an aromatic amide, an aromatic ether, a lactam, a member of phenanthridines, a member of cyclopropanes and a N-sulfonylcarboxamide.


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)OP(=O)(O)O)N</smiles> is an alpha-glutamyl phosphate. It is a conjugate acid of a L-alpha-glutamyl phosphate(2-). It is an enantiomer of a D-alpha-glutamyl phosphate.


The molecule <smiles>CC(CN1c2ccccc2Sc2ccccc12)N(C)C</smiles> <smiles>CC(CN1c2ccccc2Sc2ccccc12)N(C)C</smiles> is A  tertiary amine that is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety. It has the role of anticoronaviral agent . It has the role of sedative . It has the role of local anaesthetic . It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It has the role of antiemetic . It has the role of antipruritic drug . It is also related to or classified as tertiary amine  . It is also related to or classified as phenothiazines .


The molecule <smiles>C(CC(=O)O)C(C(=O)O)O</smiles> is a 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has a role as a metabolite and a mouse metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(1-) and a 2-hydroxyglutarate.


The molecule <smiles>C1=CN(C(=C1)C(=O)NCCC(=O)O)O</smiles> is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a monocarboxylic acid, a N-hydroxypyrrole, a pyrrolecarboxamide and a beta-alanine derivative.


The molecule <smiles>CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C</smiles> <smiles>CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C</smiles> is an ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine. It is a conjugate acid of promethazine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.


The molecule <smiles>CO[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O</smiles> <smiles>CO[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O</smiles> is A methyl glycoside having beta-D-tyvelose as the glycoside component. It is also related to or classified as methyl glycoside , monosaccharide derivative .


The molecule <smiles>C[C@H](COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3</smiles> is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has R configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (R)-benproperine(1+). It is an enantiomer of a (S)-benproperine.


The molecule <smiles>C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O</smiles> <smiles>C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide .


The molecule <smiles>C([C@H](C(=O)O)OP(=O)(O)O)O</smiles> is a 2-phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 2-phosphonato-D-glycerate(3-).


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-hexaacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is hexacosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>CC1=C(C(CCC1O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 16. It is a retinoid, a dihydroxy monocarboxylic acid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4,16-dihydroxyretinoate.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the trianion of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A CMP-N-acyl-beta-neuraminic acid in which the N-acyl group is glycoloyl. It has the role of mouse metabolite . It is a conjugate acid of CMP-N-glycoloyl-beta-neuraminate(2-) . It is also related to or classified as CMP-N-acyl-beta-neuraminic acid  .


The molecule <smiles>CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a methyl glycoside that consists of methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-galactose.


The molecule <smiles>CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4O)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C</smiles> is a limonoid that is nimbin in which the acetyloxy group at position 6 is replaced by a hydroxy hroup. It has been isolated from Azadirachta indica. It has a role as a plant metabolite, an antifeedant and an insect growth regulator. It is a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid, a methyl ester and a diester. It derives from a nimbin.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an oligosaccharide phosphate that is a pentasaccharide consisting of one glucuronic acid, two mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>C(#[N+][O-])[Hg]C#[N+][O-]</smiles> is an organomercury compound that is the bis(N-oxide) of mercury(II) cyanide. It is a highly shock- and friction-sensitive explosive. It has a role as an explosive.


The molecule <smiles>C[C@H](/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21R-positions. It has a role as a human xenobiotic metabolite, an angiogenesis inhibitor, an apoptosis inhibitor and a mouse metabolite. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid.


The molecule <smiles>C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O</smiles> <smiles>C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O</smiles> is an amino disaccharide consisting of 2-(trimethylsilyl)ethyl N-acetyl-beta-D-galactosaminide having a beta-D-tyvelosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide .


The molecule <smiles>CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2</smiles> is a member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional 4-[(methylamino)methyl]phenyl and fluoro substituents at positions 2 and 8 respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antineoplastic agent. It is an azepinoindole, a member of caprolactams, an organofluorine compound and a secondary amino compound. It is a conjugate base of a rucaparib(1+).


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)O)O)O</smiles> is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).


The molecule <smiles>Cl.Cl.CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1</smiles> <smiles>Cl.Cl.CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1</smiles> is A hydrochloride salt prepared from anileridine and 2 equivalents of hydrogen chloride. It has the role of opioid analgesic . It is also related to or classified as hydrochloride .


The molecule <smiles>CCN1C2=CC(=C(C=C2[N+](=C1/C=C/C=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl</smiles> is the cationic form of a C3 cyanine dye having 1,3-diethyl-5,6-dichloroindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.


The molecule <smiles>[H]C(CCC)=C([H])C(O)=O</smiles> <smiles>[H]C(CCC)=C([H])C(O)=O</smiles> is A hexenoic acid having its double bond at position 2.  It is also related to or classified as short-chain fatty acid  . It is also related to or classified as hexenoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O(C[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCC(C)C)=O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O(C[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCC(C)C)=O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, oleoyl and isoheptadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as 1,2-diacyl-3-linoleoylglycerol  . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 53:3  . It is also related to or classified as linoleoyl containing 1,2,3-triacyl-sn-glycerol  .


The molecule <smiles>C1=CC(=C(C=C1CO)O)/C=C/C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that results from the formal aldol condensation of the methyl group of pyruvic acid with the aldehyde group of 2-hydroxy-4-(hydroxymethyl)benzaldehyde. It is a 2-oxo monocarboxylic acid, a member of phenols and an aromatic primary alcohol. It derives from a pyruvic acid.


The molecule <smiles>C12=CC=CC(=C1C=CC=C2S(NC=3C=C(C=CC3)C4=CSC(=N4)NC(=O)C)(=O)=O)N(C)C</smiles> <smiles>C12=CC=CC(=C1C=CC=C2S(NC=3C=C(C=CC3)C4=CSC(=N4)NC(=O)C)(=O)=O)N(C)C</smiles> is A sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(dimethylamino)naphthalene-1-sulfonic acid with the aniline nitrogen of 3-(2-acetamido-1,3-thiazol-4-yl)aniline. It has been reported that by triggering an  endoplasmic reticulum (ER) stress response, HA15 can reduce the viability of melanoma cells without being toxic to normal cells. It has the role of antineoplastic agent .  It is also related to or classified as sulfonamide  . It is also related to or classified as acetamides , aminonaphthalene , 1,3-thiazoles , tertiary amino compound , biaryl .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O[C@H](CCCCCCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O)NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)O)O)O)O</smiles> is a lipid A derivative, prepared from Campylobacter jejuni HS:19, in which each of its two glucosaminyl units is substituted on nitrogen by a 3-(2-hydroxytetracosanoyloxy)octadecanoyl unit.


The molecule <smiles>CCOC(=O)C1(CC[NH+](CCc2ccc([NH3+])cc2)CC1)c1ccccc1</smiles> <smiles>CCOC(=O)C1(CC[NH+](CCc2ccc([NH3+])cc2)CC1)c1ccccc1</smiles> is A piperidinium ion that results from the protonation of both of the nitrogen atoms of anileridine. It is a conjugate acid of anileridine . It is also related to or classified as piperidinium ion .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu; major species at pH 7.3. It is a conjugate base of a gammaGluCys(IAN)Glu.


The molecule <smiles>Nc1ccc(CCN2CCC(CC2)(C(O)=O)c2ccccc2)cc1</smiles> <smiles>Nc1ccc(CCN2CCC(CC2)(C(O)=O)c2ccccc2)cc1</smiles> is A piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It is also related to or classified as piperidinemonocarboxylic acid , amino acid , substituted aniline .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CC(=O)O)O)O</smiles> is a prostanoid that is prostaglandin E2 lacking two methylenes in the carboxyalkyl chain. It has a role as a metabolite. It is a prostanoid, a monocarboxylic acid, a cyclic ketone and a secondary alcohol.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)NC(=O)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.


The molecule <smiles>CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1</smiles> <smiles>CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1</smiles> is A piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It has the role of opioid analgesic . It has the role of opioid receptor agonist . Its functional parent is N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid . It is also related to or classified as ethyl ester  . It is also related to or classified as piperidinecarboxylate ester , substituted aniline .


The molecule <smiles>C[C@@H]1CC[C@H](OC(=O)C1)C(C)C</smiles> is a 7-isopropyl-4-methyloxepan-2-one that has 4R,7S configuration. It has a role as a plant metabolite. It is a 7-isopropyl-4-methyloxepan-2-one, a terpene lactone and a monoterpenoid. It is an enantiomer of a (4S,7R)-7-isopropyl-4-methyloxepan-2-one.


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is a monomethoxyflavone that is the 4'-methyl ether derivative of apigenin. It has a role as an anticonvulsant and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from an apigenin. It is a conjugate acid of a 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the trianion of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-).


The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is the conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3. It is a conjugate base of a trans-beta-D-glucosyl-2-hydroxycinnamic acid.


The molecule <smiles>C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an N-glycosyl compound that is kinetin in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has a role as a cytokinin. It is a N-glycosyl compound, a 6-alkylaminopurine and a member of furans. It derives from a kinetin.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A polyprenyl phospho oligosaccharide that is a tetrasaccharide consisting of one glucuronic acid, one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>CC[NH+](CC)CC.C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)[O-])C(=O)[O-])CCC7</smiles> is an X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an organoammonium salt. It contains a 5-carboxy-X-rhodamine and a triethylammonium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.


The molecule <smiles>CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N</smiles> is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 2-fluoro-5-methylphenyl group, while the other is substituted by a p-(3-amino-1H-indazol-4-yl)phenyl group. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinases. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis inhibitor. It is an aromatic amine, a member of indazoles and a member of phenylureas.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).


The molecule <smiles>CC(=O)N[C@@H](C(O)=O)C(C)(C)S</smiles> <smiles>CC(=O)N[C@@H](C(O)=O)C(C)(C)S</smiles> is an N-acetyl-D-amino acid where the amino acid is D-penicillamine. It is also related to or classified as N-acetyl-D-amino acid .


The molecule <smiles>CCCCC(C(=O)OC)C(=O)O[C@@H]1CCC[C@@H]([C@H]2[C@@H](O2)[C@@H]([C@H](OC(=O)/C=C/C[C@@H](C[C@@H](C[C@H](CC[C@H]([C@@H](C[C@]3([C@@H]([C@H](C[C@H](O3)C[C@H](C1)O)O)O)O)O)C)O)O)O)[C@@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)[C@H](C)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)OC)OC)O)O)C)O</smiles> is a 32-membered macrolide antibiotic isolated from the fermentation broth of Nocardia brasiliensis. It exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an epoxide, a deoxy hexoside, a macrolide antibiotic and a methyl ester.


The molecule <smiles>CC(C)(SSC(C)(C)[C@@H](N)C(O)=O)[C@@H](N)C(O)=O</smiles> <smiles>CC(C)(SSC(C)(C)[C@@H](N)C(O)=O)[C@@H](N)C(O)=O</smiles> is an organic disulfide consisting of two D-penicillamines joined by a disulfide bond.  It is also related to or classified as organic disulfide  . It is also related to or classified as sulfur-containing amino acid , D-valine derivative .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide).


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)C[C@@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)C[C@@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is A branched amino tetrasaccharide consisting of methyl N-acetyl-beta-D-glucosaminide having an alpha-L-fucosyl residue at the 2-position and a beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl group at the 3-position. It has the role of epitope . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 7 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.


The molecule <smiles>Cl.Cl.CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1</smiles> <smiles>Cl.Cl.CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1</smiles> is A hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride. It has the role of central nervous system depressant . It has the role of local anaesthetic . It has the role of histamine antagonist . It has the role of cholinergic antagonist . It has the role of antiemetic . It is also related to or classified as hydrochloride .


The molecule <smiles>C(CCCCCCC(C)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>C(CCCCCCC(C)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-15-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tricosanoic acid . Its functional parent is 15-methylhexadecasphinganine . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=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 octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6E)-octadecenoyl-CoA. It is a conjugate base of a (6Z)-octadecenoyl-CoA.


The molecule <smiles>CC1C2=NC(=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C)C)C)CCC(=O)O)CCC(=O)O)C)C1(C)C.[Fe]</smiles> is a metallochlorin that is the iron(II) complex of 7,8-dihydroporphyrin which is substituted by methyl groups at positions 3, 7, 7, 8, 12, 13, and 17, and by carboxyethyl groups at positions 2 and 18. It is a ferroheme, a metallochlorin and a dicarboxylic acid. It is a conjugate acid of an iron methylchlorin(2-).


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](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O</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](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O</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 the role of epitope . It is also related to or classified as amino trisaccharide .


The molecule <smiles>CC1=NC=C(C(=C1O)CO)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is pyridine-3-carboxylic acid substituted by a hydroxy group at position 5, hydroxy methyl group at position 4 and a methyl group at position 6. It has a role as a human urinary metabolite. It is a monohydroxypyridine, a hydroxymethylpyridine, a member of methylpyridines and a pyridinemonocarboxylic acid. It derives from a nicotinic acid. It is a conjugate acid of a 5-pyridoxate.


The molecule <smiles>C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> is a L-threonine derivative that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is a non-proteinogenic L-alpha-amino acid and a L-threonine derivative.


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> is A pterin phosphate that is the 3-triphosphate of 7,8-dihydromonapterin. Its functional parent is L-threo-neopterin . It is a conjugate acid of 7,8-dihydromonapterin 3-triphosphate(4-) . It is also related to or classified as neopterins , pterin phosphate , dihydropterin .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C</smiles> is 3-alpha-O-acetyl-alpha-boswellic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCC\C=C\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCC\C=C\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an  octenoyl-Lcarnitine having 2-octenoyl as the acyl substituent. It is also related to or classified as octenoyl-L-carnitine  .


The molecule <smiles>CC(=CCC/C(=C(\\C)/COP(=O)(O)OP(=O)(O)O)/C)C</smiles> is an alkyl diphosphate where the alkyl group is specified as (E)-2-methylgeranyl. It derives from a geraniol. It is a conjugate acid of an (E)-2-methylgeranyl diphosphate(3-).


The molecule <smiles>[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1</smiles> <smiles>[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has the role of plant metabolite . Its functional parent is beta-D-glucose . It is also related to or classified as polycyclic ether , organic heterotetracyclic compound , carbohydrate derivative .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCC</smiles> is 20Z-heptacosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3-epioleanolic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of hexadecasphing-4-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of hexadecasphing-4-enine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@@]4([H])O1)c23)c1ccc(OC)cc1</smiles> <smiles>[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@@]4([H])O1)c23)c1ccc(OC)cc1</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 3-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has the role of plant metabolite . Its functional parent is beta-D-glucose . It is also related to or classified as polycyclic ether , organic heterotetracyclic compound , carbohydrate derivative .


The molecule <smiles>CCOC</smiles> is an ether that is the methyl ether derivative of ethanol. It has a role as a Lewis base. It derives from an ethanol.


The molecule <smiles>COCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O</smiles> is a member of the class of cinnolines that is 1-(p-chlorophenyl)cinnolin-4-one which is substituted at positions 3 and 5 by carboxy and 2-methoxyethoxy groups, respectively. It is a chemical hybridisation agent, used for the sterilisation of wheat. It has a role as a chemical hybridisation agent. It is a member of cinnolines, a monocarboxylic acid, a member of monochlorobenzenes and an aromatic ether.


The molecule <smiles>[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)OC(C)=O)C(O)=O</smiles> <smiles>[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)OC(C)=O)C(O)=O</smiles> is 3-O-acetyluncaric acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


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


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H]([C@@H]1O)OP(=O)([O-])OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)OP(=O)([O-])[O-])O)O</smiles> is an inositol phosphate oxoanion resulting from the removal of all three protons from the phosphate groups of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate. It is a conjugate base of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate.


The molecule <smiles>[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1</smiles> <smiles>[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 6-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has the role of plant metabolite . Its functional parent is 6-O-acetyl-beta-D-glucose . It is also related to or classified as polycyclic ether , organic heterotetracyclic compound , carbohydrate derivative .


The molecule <smiles>C1=CC=C(C=C1)N=C(N)N=C(N)N</smiles> is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a phenyl group. It has a role as a central nervous system drug. It derives from a biguanide.


The molecule <smiles>C[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of alaninate. It has a role as a fundamental metabolite. It is an alaninate and a L-alpha-amino acid anion. It is a conjugate base of a L-alanine. It is an enantiomer of a D-alaninate.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)OC(C)=O)C(O)=O)[C@H](C)CCC(=O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)OC(C)=O)C(O)=O)[C@H](C)CCC(=O)C(C)C</smiles> is bonianic acid B, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


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


The molecule <smiles>CC1=CC=C(C=C1)NS(=O)(=O)N(C)C</smiles> is a member of the class of sulfamides that is N,N-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of the agrochemical tolylfluanid. It has a role as a marine xenobiotic metabolite.


The molecule <smiles>C[C@H]1CNCCc2ccc(Cl)cc12</smiles> <smiles>C[C@H]1CNCCc2ccc(Cl)cc12</smiles> is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a methyl group and a t position 6 by a chloro group. It has the role of appetite depressant . It has the role of anti-obesity agent . It is also related to or classified as benzazepine  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)OC(C)=O)C(O)=O)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)OC(C)=O)C(O)=O)[C@H](C)CCC=C(C)C</smiles> is bonianic acid A, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


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


The molecule <smiles>CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4</smiles> is an iminium ion that is the 6-dimethylamino derivative of N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium. Used in the form of its chloride salt as a red-orange fluorescent dye.


The molecule <smiles>C[C@H]1C[NH2+]CCc2ccc(Cl)cc12</smiles> <smiles>C[C@H]1C[NH2+]CCc2ccc(Cl)cc12</smiles> is an organic cation that is the conjugate base of lorcaserin, obtained by protonation of the endoc yclic amino group. It has the role of serotonergic agonist . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>Cc1cc([O-])cc(=O)o1</smiles> <smiles>Cc1cc([O-])cc(=O)o1</smiles> is conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>[H][C@]12CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@]3([H])[C@](C)([C@@H](CC(=O)OC)C(C)(C)[C@@H]1O)C2=O</smiles> <smiles>[H][C@]12CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@]3([H])[C@](C)([C@@H](CC(=O)OC)C(C)(C)[C@@H]1O)C2=O</smiles> is proceranolide. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](CCCCCCC(=O)O)OO</smiles> is a hydroperoxyicosatrienoic acid that is (9E,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 8R. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoate.


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


The molecule <smiles>C1=C(N=C(S1)N)/C(=N/OCC(=O)O)/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N</smiles> is an N-sulfonated monobactam antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a carumonam(1-).


The molecule <smiles>Cl.C[C@H]1CNCCc2ccc(Cl)cc12</smiles> <smiles>Cl.C[C@H]1CNCCc2ccc(Cl)cc12</smiles> is A hydrochloride obtained by reaction of lorcaserin with one equivalent of hydrochloric acid. Used as an anti-obesity drug. It has the role of serotonergic agonist . It has the role of appetite depressant . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(CC(=O)O)(CC(=O)O)O</smiles> is a dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group. It has been found to accumulate in urine of patients suffering from HMG-CoA lyase (3-hydroxy-3-methylglutaryl-CoA lyase, EC 4.1.3.4) deficiency. It occurs as a plant metabolite in Crotalaria dura. It has a role as an antimetabolite, an anticholesteremic drug, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a human metabolite and a plant metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a tertiary alcohol. It derives from a glutaric acid. It is a conjugate acid of a 3-hydroxy-3-methylglutarate(1-).


The molecule <smiles>[H][C@]12C[C@]34O[C@@]1([H])C(C)(C)[C@H](CC(=O)OC)[C@](C)(C2=O)[C@@]3([H])CC[C@@]1(C)[C@H](OC(=O)CC41)c1ccoc1</smiles> <smiles>[H][C@]12C[C@]34O[C@@]1([H])C(C)(C)[C@H](CC(=O)OC)[C@](C)(C2=O)[C@@]3([H])CC[C@@]1(C)[C@H](OC(=O)CC41)c1ccoc1</smiles> is 14-deoxyxyloccensin K. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>CC1=CC(=O)OC2=C(C(=C(C=C12)F)OP(=O)([O-])[O-])F</smiles> is major microspecies at pH 7.3 It derives from a coumarin. It is a conjugate base of a 6,8-difluoro-4-methylumbelliferyl phosphate.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardenolide glycoside that is the 12-acetate of digoxin. Its functional parent is digoxin .  It is also related to or classified as acetate ester  . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>C[C@@H](C[C@@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,9(11),24-triene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, an ether and a tirucallane triterpenoid.


The molecule <smiles>Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1</smiles> <smiles>Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol. Used for the treatment of overactive bladder syndrome. It has the role of beta-adrenergic agonist .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as ethanolamines , 1,3-thiazoles , aromatic amide .


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3(O)C1=CC1[C@@H](OC(=O)C(\C)=C\C)[C@]3(C)CO[C@]1(O)[C@]2(C)[C@H]3CC(=O)OC)c1ccoc1</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3(O)C1=CC1[C@@H](OC(=O)C(\C)=C\C)[C@]3(C)CO[C@]1(O)[C@]2(C)[C@H]3CC(=O)OC)c1ccoc1</smiles> is Chisomicine C. It has the role of metabolite . It is also related to or classified as hydroxy steroid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C</smiles> <smiles>[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C</smiles> is A hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. Its functional parent is digoxigenin . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 12beta-hydroxy steroid , 14beta-hydroxy steroid .


The molecule <smiles>C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C([C@@]1(OC1)C)=O)CC(C)C)=O)CC2=CC=CC=C2)=O)CC(C)C)=O)CCC3=CC=CC=C3)=O)N4CCOCC4</smiles> <smiles>C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C([C@@]1(OC1)C)=O)CC(C)C)=O)CC2=CC=CC=C2)=O)CC(C)C)=O)CCC3=CC=CC=C3)=O)N4CCOCC4</smiles> is A synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-leucyl and L-phenylalanyl residues joined in sequence with the C-terminus connected to the amino group of (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-1-one via an amide linkage. Used for the treatment of patients with multiple myeloma. It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It is also related to or classified as epoxide  .  It is also related to or classified as tetrapeptide  . It is also related to or classified as morpholines .


The molecule <smiles>C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl</smiles> is a chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure. It has a role as a xenobiotic, an environmental contaminant and a loop diuretic. It is a sulfonamide, a chlorobenzoic acid and a member of furans.


The molecule <smiles>Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> <smiles>Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has the role of geroprotector . It has the role of antibacterial agent . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of kaempferol oxoanion . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as flavonols  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the dianion of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.


The molecule <smiles>[H][C@]12O[C@@]11[C@]([H])(CC[C@@]3(C)[C@@H](OC(=O)C[C@@]13[H])c1ccoc1)[C@@]1(C)[C@@H](CC(=O)OC)[C@@]3(C)C[C@@]1(O)C2[C@H]3OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@]12O[C@@]11[C@]([H])(CC[C@@]3(C)[C@@H](OC(=O)C[C@@]13[H])c1ccoc1)[C@@]1(C)[C@@H](CC(=O)OC)[C@@]3(C)C[C@@]1(O)C2[C@H]3OC(=O)C(\C)=C\C</smiles> is Chisomicine B. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxylic acid group of octanoic (caprylic) acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of metabolite . Its functional parent is beta-D-glucuronic acid .   It is also related to or classified as octanoate ester  . It is also related to or classified as beta-D-glucosiduronic acid , O-acyl carbohydrate .


The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C(O)=C2\C(=C/N(CC=C)CC=C)C(=O)O[C@H](COC)[C@]12C</smiles> <smiles>[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C(O)=C2\C(=C/N(CC=C)CC=C)C(=O)O[C@H](COC)[C@]12C</smiles> is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . Its functional parent is wortmannin . It is also related to or classified as delta-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotetracyclic compound , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCC1=C(C(=C(C(=C1C)C)C)O)O</smiles> is catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol with palmitoyl as the 1-acyl group and oleoyl as the 2-acyl group. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1-palmitoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-palmitoyl-sn-glycerol.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1/C=C\[C@@H](OC(=O)C(\C)=C\C)[C@]1(C)CC(=O)[C@@]2(C)[C@H]1CC(=O)OC)c1ccoc1</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1/C=C\[C@@H](OC(=O)C(\C)=C\C)[C@]1(C)CC(=O)[C@@]2(C)[C@H]1CC(=O)OC)c1ccoc1</smiles> is Chisomicine A. It has the role of metabolite . It is also related to or classified as carbonyl compound .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3COC(=O)C3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3COC(=O)C3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardanolide glycoside that is the 20,22-dihydro derivative of digoxin. It has the role of metabolite . Its functional parent is digoxin . It is also related to or classified as cardanolide glycoside .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of one galactose residue, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked beta(1->4) and beta(1->6). It has a role as an epitope. It is a galactosamine oligosaccharide, an amino tetrasaccharide, a glucosamine oligosaccharide and a beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.


The molecule <smiles>OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1</smiles> <smiles>OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1</smiles> is A carboxylic ester obtained by formal condensation between the carboxy group of 2-hydroxy(di-2-thienyl)acetic acid and the hydroxy group of N-(3-phenoxypropyl)-3-quinuclidinol. Used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has the role of bronchodilator agent . It has the role of muscarinic antagonist . Its functional parent is 3-quinuclidinol .  It is also related to or classified as carboxylic ester  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as thiophenes , aromatic ether .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC(O)=C(OC)C=C4)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC(O)=C(OC)C=C4)C</smiles> is 8-Prenylquercetin 4'-methyl ether 3-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12N3CCC[C@]11CC[C@@]4(Nc5ccccc5[C@]24CC3)[C@@H](C1)C(=O)OC</smiles> <smiles>[H][C@]12N3CCC[C@]11CC[C@@]4(Nc5ccccc5[C@]24CC3)[C@@H](C1)C(=O)OC</smiles> is kopsinine. It has the role of metabolite . It is also related to or classified as indole alkaloid .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A cardenolide glycoside consisting of digitoxigenin having an alpha-L-rhamnosyl moiety attached at the O(3)-position. Its functional parent is digitoxigenin . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N</smiles> is a dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid. It is a dicarboxylic acid, a dipeptide, a substituted aniline and a N-acyl-L-alpha-amino acid. It is a conjugate acid of a N-(4-aminobenzoyl)-L-glutamate.


The molecule <smiles>[Br-].OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1</smiles> <smiles>[Br-].OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1</smiles> is A quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has the role of bronchodilator agent . It has the role of muscarinic antagonist . It is also related to or classified as quaternary ammonium salt , organic bromide salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of triacontanoic acid (melissic acid). It is a conjugate acid of a triacontanoyl-CoA(4-).


The molecule <smiles>C[C@@]1(C2=C(C(=O)C3=C1C=CC=C3O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=O)C(=C4[O-])C(=O)N)[NH+](C)C)O)O</smiles> is zwitterionic form of 12-dehydrotetracycline arising from transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group. It is a tautomer of a 12-dehydrotetracycline.


The molecule <smiles>[H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3CC=C4)OC2=O</smiles> <smiles>[H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3CC=C4)OC2=O</smiles> is lapidilectine B. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>CC1=C(C=C(C=C1)[N+](=O)[O-])Cl</smiles> is a nitrotoluene that is p-nitrotoluene in which one of the hydrogens that is ortho to the methyl group has been replaced by a chlorine. A pale yellow crystalline compound that is insoluble in water but dissolves in most organic solvents, it is used in the manufacture of dyes. It is a member of monochlorobenzenes and a nitrotoluene.


The molecule <smiles>CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1snc(C)c1Cl</smiles> <smiles>CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1snc(C)c1Cl</smiles> is N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide. Its functional parent is acetamide . It is also related to or classified as 1,2-thiazoles .


The molecule <smiles>CCCCCCCC(=O)OCCCC</smiles> is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has a role as a metabolite. It derives from a butan-1-ol.


The molecule <smiles>COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC</smiles> <smiles>COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC</smiles> is lapidilectam. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C(CC(=O)C(=O)O)CC(=O)O</smiles> is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has a role as a human metabolite and a mouse metabolite. It derives from an adipic acid. It is a conjugate acid of a 2-oxoadipate(2-).


The molecule <smiles>CCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is A C9-acylcarnitine having nonanoyl as the acyl substituent. It has the role of metabolite . It is also related to or classified as C9-acylcarnitine  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine and a prostanoid. It derives from a prostaglandin E2.


The molecule <smiles>CN[C@@H](COP([O-])(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)=O)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O</smiles> <smiles>CN[C@@H](COP([O-])(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)=O)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O</smiles> is an organic anionic group formed by deprotonation of the phosphate and diphosphate groups of acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine residue. It is also related to or classified as organic anionic group .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> is castasterone. It has the role of plant growth stimulator .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC</smiles> <smiles>COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC</smiles> is isolapidilectine A. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O</smiles> is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid.


The molecule <smiles>[H]C(=O)O[C@H]1C[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])C1=CC(=O)OC1)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H]C(=O)O[C@H]1C[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])C1=CC(=O)OC1)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardenolide glycoside that is gitoxin in which the 16beta-hydroxy group has been formylated. It has the role of metabolite . Its functional parent is gitoxin . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 8. It has a role as an antioxidant and a metabolite. It is a C-glycosyl compound, a tetrahydroxyflavone and a 3'-hydroxyflavonoid. It derives from a luteolin.


The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an adenosine 5'-phosphate derivative that has the structure of acetyl-coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. Its functional parent is acetyl-CoA . It is a conjugate acid of acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-) . It is also related to or classified as adenosine 5'-phosphate .


The molecule <smiles>COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC</smiles> <smiles>COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC</smiles> is lapidilectine A, (rel)-. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>[H]C(=O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>[H]C(=O)\C=C\CCCCCCCCCC(C)C</smiles> is an enal consisting of tetradec-2-enal substituted at position 13 by a methyl group.  It is also related to or classified as enal  . It is also related to or classified as 13-methyltetradecenal , monounsaturated fatty aldehyde .


The molecule <smiles>C1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O</smiles> is a UDP-D-apiose in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-apiose(2-).


The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion that is the tetraanion formed from acetyl-2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a pentacosanoate.


The molecule <smiles>[H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3C(=O)C=C4)OC2=O</smiles> <smiles>[H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3C(=O)C=C4)OC2=O</smiles> is Grandilodine C. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O</smiles> is A cardenolide glycoside in which the parent structure gitoxigenin is glycosylated at the 3beta-hydroxy group by beta-D-digitalose. Its functional parent is gitoxigenin . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>CN[C@@H](COP(O)(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O</smiles> <smiles>CN[C@@H](COP(O)(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O</smiles> is an amino-acid residue formed from 2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine. It is a conjugate acid of 2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine(3-) residue . It is also related to or classified as amino-acid residue .


The molecule <smiles>CC1(CC(C(=O)O1)CSC#N)C</smiles> is a butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates.


The molecule <smiles>C([C@@H](C(=O)[O-])O)S</smiles> is a (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of 3-mercaptolactic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-mercaptolactic acid.


The molecule <smiles>COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC</smiles> <smiles>COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC</smiles> is Grandilodine B, (rel)-. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C1(=NC=C(C=C1C(=O)O)COC)C=2NC([C@](N2)(C)C(C)C)=O</smiles> <smiles>C1(=NC=C(C=C1C(=O)O)COC)C=2NC([C@](N2)(C)C(C)C)=O</smiles> is the (S)-enantiomer of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid. It is a conjugate acid of (S)-imazamox(1-) . It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid  .


The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphing-4-enine, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is also related to or classified as sphingoid 1-phosphate(1-)  .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])[O-])O</smiles> is a nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of uridine 3'-monophosphate (UMP) It is the predominant species at physiological pH. It has a role as a human metabolite. It is a conjugate base of a 3'-UMP.


The molecule <smiles>COC(=O)[C@@H]1C[C@]23CCCN2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3</smiles> <smiles>COC(=O)[C@@H]1C[C@]23CCCN2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3</smiles> is Grandilodine A, (rel)-. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .


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


The molecule <smiles>CC1=C(C=CC(=C1C)OC)CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is a non-proteinogenic alpha-amino acid, a tyrosine derivative and a monomethoxybenzene.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. Its functional parent is coenzyme A . It is a conjugate acid of 2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-) . It is also related to or classified as adenosine 5'-phosphate .


The molecule <smiles>C1=CC(=CC=C1CC(=O)O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a plant metabolite, a fungal metabolite, a human metabolite and a mouse metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 4-hydroxyphenylacetate.


The molecule <smiles>C[C@]1(CCO)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O</smiles> <smiles>C[C@]1(CCO)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O</smiles> is A diterpenoid that is isopimar-7-ene substituted by a carboxy group at position 19 and a hydroxy group at position 16. It has been isolated from the fungus, Xylaria species. It has the role of fungal metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CSC=N4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)CN1CC(CO)N=C2C(=O)NC(=O)N=C12</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)CN1CC(CO)N=C2C(=O)NC(=O)N=C12</smiles> is the pteridine that is lumazine reduced across the C-6,C-7-double bond and substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. Its functional parent is ribitol . Its functional parent is lumazine . It is also related to or classified as pteridines .


The molecule <smiles>C([C@@H](C(=O)CO)O)C(=O)C(=O)O</smiles> is a dioxo monocarboxylic acid. It derives from a hexanoic acid. It is a conjugate acid of a 3-deoxy-D-glycero-hexo-2,5-diulosonate.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is an organophosphate oxoanion that is the tetraanion formed from 2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCNC1=NC(=NC(=N1)SC)NC(C)C</smiles> is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively. It has a role as a herbicide and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.


The molecule <smiles>C[C@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O</smiles> <smiles>C[C@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O</smiles> is A diterpene glycoside that is isopimar-7-en-19-oic acid attached to a alpha-D-mannopyranosyloxy residue at position 16. It has been isolated from the fungus, Xylaria species. It has the role of fungal metabolite . Its functional parent is alpha-D-mannose .    It is also related to or classified as diterpenoid  . It is also related to or classified as monocarboxylic acid , monosaccharide derivative , diterpene glycoside .


The molecule <smiles>C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is the uridine derivative obtained by formal hydrogenation of the endocyclic double bond in the uracil ring. It has a role as a biomarker.


The molecule <smiles>CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 4-hydroxy-15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 15-methylhexadecaphytosphingosine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>C1=C(NC=N1)C[C@@H](COP(=O)([O-])[O-])[NH3+]</smiles> is conjugate base of L-histidinol phosphate having an anionic phosphate and a catoinic amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinol phosphate.


The molecule <smiles>NCCCOP(=O)(NC(=O)[C@@H](N)CC([O-])=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>NCCCOP(=O)(NC(=O)[C@@H](N)CC([O-])=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A beta-amino-acid anion obtained by deprotonation of the carboxy group of (3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine. It is also related to or classified as beta-amino-acid anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->4) to an N-acetyl-D-glucosamine residue at the reducing end. It is an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the fungus, Xylaria species. It has the role of Aspergillus metabolite . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 6beta-hydroxy steroid , 5alpha-hydroxy steroid , ergostanoid .


The molecule <smiles>[H]C(=O)c1cnc2nc(N)[nH]c(=O)c2n1</smiles> <smiles>[H]C(=O)c1cnc2nc(N)[nH]c(=O)c2n1</smiles> is pterin carrying a formyl group at position 6. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor . It has the role of reactive oxygen species generator . It is also related to or classified as aldehyde  . It is also related to or classified as pterins .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.


The molecule <smiles>Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> <smiles>Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> is A hydrochloride obtained by combining loperamide with one equivalent of hydrochloric acid. Used for treatment of diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has the role of anticoronaviral agent . It has the role of mu-opioid receptor agonist . It has the role of antidiarrhoeal drug . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an ergostanoid that is (22E)-ergosta-4,7,22-triene substituted by oxo groups at positions 3 and 6. It has been isolated from the fungus, Xylaria species. It has the role of fungal metabolite .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 6-oxo steroid , ergostanoid , 3-oxo Delta(7)-steroid .


The molecule <smiles>C=1C=CC(=C(C1)C(=O)OCC)C(=O)O</smiles> <smiles>C=1C=CC(=C(C1)C(=O)OCC)C(=O)O</smiles> is A phthalic acid monoester resulting from the condensation of one of the carboxy groups of phthalic acid with ethanol. It has the role of metabolite .  It is also related to or classified as ethyl ester  . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4([C@@H]6[C@@H](O6)O5)O</smiles> is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, a tertiary alcohol, an epoxide and a cyclic ketal. It derives from an aflatoxin M1.


The molecule <smiles>O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1</smiles> <smiles>O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1</smiles> is A chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has the role of geroprotector . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It has the role of autophagy inhibitor .  It is also related to or classified as organochlorine compound  . It is also related to or classified as chromones , morpholines .


The molecule <smiles>C1=CC(=CC=C1C/C=[N+](/O)\\[O-])O</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of p-(2-nitroethyl)phenol. It is an aci-nitro compound and a member of phenols.


The molecule <smiles>CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O</smiles> <smiles>CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from the fungus, Xylaria species. It has the role of fungal metabolite . It is also related to or classified as ether  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 5alpha-hydroxy steroid , ergostanoid .


The molecule <smiles>[Fe++]</smiles> <smiles>[Fe++]</smiles> is iron(2+). It has the role of cofactor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite .  It is also related to or classified as monoatomic dication  . It is also related to or classified as iron cation , divalent metal cation .


The molecule <smiles>COc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>COc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is inosine carrying a methyl substituent on the oxygen at position 6 on the hypoxanthine ring. It has the role of metabolite . Its functional parent is inosine . It is also related to or classified as inosines .


The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazaquin with 1 mol eq. of ammonia. It contains a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin-ammonium.


The molecule <smiles>CS(=O)(=O)N1CCN(CC1)Cc1cc2nc(nc(N3CCOCC3)c2s1)-c1cccc2[nH]ncc12</smiles> <smiles>CS(=O)(=O)N1CCN(CC1)Cc1cc2nc(nc(N3CCOCC3)c2s1)-c1cccc2[nH]ncc12</smiles> is A sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It is also related to or classified as thienopyrimidine  .  It is also related to or classified as sulfonamide  . It is also related to or classified as piperazines , indazoles , morpholines .


The molecule <smiles>CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(C)C</smiles> <smiles>CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(C)C</smiles> is (cyclo(L-Val-D-Ile-L-Leu-L-pro-D-Leu)). It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc(=O)c12</smiles> <smiles>Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc(=O)c12</smiles> is A positively charged methylinosine in which a single methyl substituent is located at position 7 on the hypoxanthine ring. It has the role of metabolite . Its functional parent is inosine . It is also related to or classified as inosines , organic cation .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-phenylalanine, L-tryptophan, and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-tryptophan and a L-asparagine.


The molecule <smiles>C12=C(C(C=C(C1=O)NC(C(=CC=C[C@@H]([C@H](C(=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)C)OC(=O)N)OC)C)=O)=O)NCCN(C)C</smiles> <smiles>C12=C(C(C=C(C1=O)NC(C(=CC=C[C@@H]([C@H](C(=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)C)OC(=O)N)OC)C)=O)=O)NCCN(C)C</smiles> is A 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(N,N-dimethylamino)ethylamino group. It has the role of Hsp90 inhibitor . Its functional parent is geldanamycin . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as ansamycin , carbamate ester , secondary amino compound , tertiary amino compound .


The molecule <smiles>CC(C)/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucoputranjivin(1-).


The molecule <smiles>CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(C)C</smiles> <smiles>CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(C)C</smiles> is (cyclo(N-methyl-L-Phe-L-Val-D-Ile-L-Leu-L-Pro)). It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>OC(=O)CCCc1cccs1</smiles> <smiles>OC(=O)CCCc1cccs1</smiles> is A monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4. It has the role of hapten . Its functional parent is butyric acid . It is also related to or classified as monocarboxylic acid , thiophenes .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-D-mannose residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a chenodeoxycholic acid 24-O-(beta-D-glucuronide).


The molecule <smiles>CN(C)C(=O)C(CC[NH+]1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> <smiles>CN(C)C(=O)C(CC[NH+]1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> is an organic cation obtained by protonation of the tertiary amino function of loperamide. It is a conjugate acid of loperamide . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCOC1[C@H]2C[C@H]3[C@@]4(C1C(=O)C5=C(O4)C(=C6C(=C5O)C7=C(C=CC(=C7)C)C(O6)(C)C)C(C)(C)C=C)[C@@](C2=O)(OC3(C)C)C/C=C(\\C)/C(=O)O</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound and an oxo monocarboxylic acid.


The molecule <smiles>COC(=O)Cc1ccc(O)cc1</smiles> <smiles>COC(=O)Cc1ccc(O)cc1</smiles> is A  methyl ester resulting from the formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with methanol. It has been isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite . Its functional parent is 4-hydroxyphenylacetic acid . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  .


The molecule <smiles>CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> <smiles>CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is 4-hydroxyhexadecasphinganine substituted at position 15 by a methyl group.   It is also related to or classified as sphingoid  . It is also related to or classified as amino alcohol , triol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and eicosanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid.


The molecule <smiles>CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> <smiles>CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> is A synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has the role of anticoronaviral agent . It has the role of mu-opioid receptor agonist . It has the role of antidiarrhoeal drug .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines , monochlorobenzenes .


The molecule <smiles>O(CC1=CC=CC=C1)C(=O)/C(/C)=C/C</smiles> <smiles>O(CC1=CC=CC=C1)C(=O)/C(/C)=C/C</smiles> is Benzyl trans-2-methyl-2-butenoate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)=CCOc1ccc(CC2NC(=O)C(CO)NC2=O)cc1</smiles> <smiles>CC(C)=CCOc1ccc(CC2NC(=O)C(CO)NC2=O)cc1</smiles> is A piperazinone that is piperazine-2,5-dione substituted by a hydroxymethyl group at position 3 and a benzyl group at position 6 which in turn is substituted by a prenyloxy group at position 4. It has been isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as aromatic ether , cyclic ketone , piperazinone .


The molecule <smiles>C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42</smiles> is a dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has a role as a metabolite, a delta-opioid receptor agonist and a serotonergic antagonist. It is a dibenzodiazepine, a member of piperazines and an organochlorine compound.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide consisting of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue.  When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker adalimumab, the two terminal galactose residues may be either absent or alternatively the linkage to the GlcNAc residues may be (1->3), while the fucose residue may be absent. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide , N-glycan derivative .


The molecule <smiles>C1=C[C@@H]([C@@H]([C@H]1NCC2=CN(C3=C2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a 7-deazaguanine ribonucleoside that is queuosine having a beta-D-mannosyl residue attached at position 5''. It is a beta-D-mannoside and a 7-deazaguanine ribonucleoside. It derives from a queuosine.


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)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyanosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucosyl-(1->2)-alpha-L-rhamnoside. It derives from a myricetin. It is a conjugate acid of a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-).


The molecule <smiles>OC(=O)c1cc[nH]c1</smiles> <smiles>OC(=O)c1cc[nH]c1</smiles> is A pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has the role of metabolite . It has the role of Penicillium metabolite . It is also related to or classified as pyrrolecarboxylic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a conjugate base of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.


The molecule <smiles>N1=CN(C(=C1)CC(=O)O)C</smiles> <smiles>N1=CN(C(=C1)CC(=O)O)C</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1-methylimidazol-5-yl group. It has the role of metabolite . It is also related to or classified as imidazolyl carboxylic acid .


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@@H](C(=O)O)N)N</smiles> is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a member of phenols, a dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a L-homoserine. It is a tautomer of an isonocardicin C dizwitterion.


The molecule <smiles>CCC[C@H](O)c1ccc(=O)[nH]c1CO</smiles> <smiles>CCC[C@H](O)c1ccc(=O)[nH]c1CO</smiles> is A pyridone that is pyridin-2(1H)-one substituted by a hydroxymethyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has the role of metabolite . It has the role of Penicillium metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as pyridone .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C([C@@H](CC3=CC(OC)=C(O)C=C3)CO)C=C(C=C2OC)/C=C/CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C([C@@H](CC3=CC(OC)=C(O)C=C3)CO)C=C(C=C2OC)/C=C/CO)CO</smiles> is Icariside E5. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .