The molecule <smiles>C[C@@H]1CCC=C2[C@]1(C[C@H](CC2)C(=C)C)C</smiles> is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3S,4aS,5R- diastereoisomer). It is a sesquiterpene, a polycyclic olefin and a member of octahydronaphthalenes. It is an enantiomer of a (-)-eremophilene.


The molecule <smiles>C1=C(C=C(C(=C1Br)O)Br)C(=O)N</smiles> is a member of the class of benzamides carrying two bromo substituents at positions 3 and 5 as well as a hydroxy substituent at position 4. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dibromobenzene and a member of phenols.


The molecule <smiles>C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)O)Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O</smiles> is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and chlorine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The disodium salt is the biological stain 'phloxine B'. It has a role as a fluorochrome. It is an organobromine compound, a member of benzoic acids, a tetrachlorobenzene, a member of phenols and a xanthene dye. It derives from a fluorescein. It is a conjugate acid of a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a 17beta-hydroxy steroid. It derives from an estriol. It is a conjugate acid of an estriol 16-O-(beta-D-glucuronide)(1-).


The molecule <smiles>[N-]=[N+]=[N-]</smiles> is a pseudohalide anion. It has a role as a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a hydrogen azide.


The molecule <smiles>CC(=O)C1=C(C=C(C=C1OC)O)OC</smiles> is a monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a monohydroxyacetophenone.


The molecule <smiles>C1C(=C(C(=O)O1)C2=CC=C(C=C2)O)CC3=CC(=C(C=C3)O)O</smiles> is a butenolide that is furan-2(5H)-one substituted by a 3,4-dihydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H](C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is an ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by hydroxy groups a positions 3 and 11 and an oxo group at position 7 (the 3beta,11alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 7-oxo steroid and an ergostanoid. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>CO/N=C/C(CO)O</smiles> is an oxime O-ether obtained by formal condensation of glyceraldehyde with O-methylhydroxylamine. It is an oxime O-ether and a glycol. It derives from a glyceraldehyde.


The molecule <smiles>C1=CC=C2C=C3C=C4C=C5C=CC=CC5=CC4=CC3=CC2=C1</smiles> is an acene that consists of five ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of pentacenes.


The molecule <smiles>CSCCCC(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(3-methylthio)propylmalic acid; major species at pH 7.3. It is a conjugate base of a 3-(3-methylthio)propylmalic acid.


The molecule <smiles>CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl</smiles> is an organofluorine compound, an organochlorine compound, a member of quinazolines and a member of furans. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It derives from a monofluorobenzene.


The molecule <smiles>O=S(=O)(CC(C([O-])=O)OP([O-])([O-])=O)[O-]</smiles> <smiles>O=S(=O)(CC(C([O-])=O)OP([O-])([O-])=O)[O-]</smiles> is A quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of O-phospho-3-sulfolactic acid; major microspecies at pH 7.3. It is also related to or classified as carboxyalkyl phosphate oxoanion .


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


The molecule <smiles>CC1=CC(=CC(=C1C)C)O</smiles> is a phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It derives from a hydride of a 1,2,3-trimethylbenzene.


The molecule <smiles>[Fe](=O)O[Zn]O[Fe]=O</smiles> <smiles>[Fe](=O)O[Zn]O[Fe]=O</smiles> is A mixed metal oxide with formula Fe2O4Zn. It is also related to or classified as mixed metal oxide , iron coordination entity , zinc coordination entity .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of a sequence of inosine, two adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.


The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at the 7alpha and 26 positions. It has a role as a human metabolite. It is a 26-hydroxy steroid, a 7alpha-hydroxy steroid, an oxysterol, a triol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)O</smiles> is an amino disaccharide comprised of an N-acetyl-alpha-neuraminyl residue linked (2->3) to N-acetyl-alpha-D-galactosamine It has a role as an epitope.


The molecule <smiles>C1CN(CCC1C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC=NC=C4)C(=O)CO</smiles> is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a primary alcohol.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxytetracosanoyl)sphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/2-OH-24:0)(1-).


The molecule <smiles>CC1(C2CC(=O)C1(C(=O)C2)C)C</smiles> is a diketone that is bornane bearing two oxo substituents at positions 2 and 6. It derives from a hydride of a bornane.


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


The molecule <smiles>C[C@H](C(=O)O)NCCS(=O)(=O)O</smiles> is a derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen. It is a D-alanine derivative, a D-alpha-amino acid and an organosulfonic acid. It derives from a taurine. It is a conjugate acid of a tauropinate(1-).


The molecule <smiles>C[Se]</smiles> is an organoselenium compound that is a selenium analogue of methanol, comprising a methyl group covalently bound to a selenol group. It has a role as a metabolite and an antineoplastic agent. It is a one-carbon compound and an organoselenium compound.


The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA(4-).


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3CCOCC3)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3CCOCC3)CO)C4=CC=CC=C4</smiles> is (2S,3R)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C]#[O+]</smiles> <smiles>[C]#[O+]</smiles> is oxidocarbon(.1+). It is also related to or classified as carbon oxide , organic radical cation .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)C(=O)[C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, a tetracyclic diterpenoid, a cyclic terpene ketone and an abietane diterpenoid.


The molecule <smiles>[NH4+].[NH4+].[O-]S(=O)(=O)[O-]</smiles> is an inorganic sulfate salt obtained by reaction of sulfuric acid with two equivalents of ammonia. A high-melting (decomposes above 280℃) white solid which is very soluble in water (70.6 g/100 g water at 0℃; 103.8 g/100 g water at 100℃), it is widely used as a fertilizer for alkaline soils. It has a role as a fertilizer. It is an ammonium salt and an inorganic sulfate salt.


The molecule <smiles>[C@@]12([C@](C3=C(OC1)C=C(C(=C3)CC=C(C)C)OC)(OC=4C2=CC=C(C4)O)[H])O</smiles> <smiles>[C@@]12([C@](C3=C(OC1)C=C(C(=C3)CC=C(C)C)OC)(OC=4C2=CC=C(C4)O)[H])O</smiles> is A member of the class of pterocarpans carrying two hydroxy substituents at positions 6a and 9 as well as prenyl and methoxy substituents at positions 2 and 3 respectively. It has the role of plant metabolite . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxohexacosanoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a 3-oxohexacosanoyl-CoA.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H]1O</smiles> is A  glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group. It has the role of plant metabolite . Its functional parent is genistein 7-O-beta-D-glucoside . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as malonate ester , hydroxyisoflavone , monosaccharide derivative , glycosyloxyisoflavone .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)O)O</smiles> is a prostaglandin E that is prostaglandin E1 bearing a keto substituent at the 6-position. It has a role as a platelet aggregation inhibitor and a metabolite. It derives from a prostaglandin E1. It is a conjugate acid of a 6-oxoprostaglandin E1(1-).


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O)O</smiles> is a polyketide obtained by hydrolysis of the pyranone ring of monacolin J. It has a role as a fungal metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a member of hexahydronaphthalenes. It derives from a monacolin J. It is a conjugate acid of a monacolin J carboxylate.


The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)C</smiles> is a dihydropyridine that is 2,4,6-trimethyl-1,4-dihydropyridine substituted by ethoxycarbonyl groups at positions 3 and 5. It has a role as a hepatic steatosis inducing agent. It is a dihydropyridine and an ethyl ester.


The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position. It has the role of peripheral nervous system drug . It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as short-chain fatty acyl-L-carnitine  . It is also related to or classified as O-propanoylcarnitine  .


The molecule <smiles>CCC(=O)NC[C@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCC(=O)NC[C@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-38731. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C=C/C12C(CCCC1(O2)C)(C)C</smiles> is a retinoid obtained by epoxidation across the 5,6-double bond of retinoic acid. It has a role as an antineoplastic agent, a human xenobiotic metabolite, a rat metabolite and an EC 4.1.1.17 (ornithine decarboxylase) inhibitor. It is a retinoid and an epoxide. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 5,6-epoxyretinoate.


The molecule <smiles>C(C(F)(F)F)(C(F)(F)F)O</smiles> is an organofluorine compound formed by substitution of all the methyl protons in propan-2-ol by fluorine. It is a metabolite of inhalation anesthetic sevoflurane. It has a role as a drug metabolite. It is an organofluorine compound and a secondary alcohol. It derives from a propan-2-ol.


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)O)O)CO)O)O)O</smiles> is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose.


The molecule <smiles>OC1C=CC=C(C1O)c1ccccc1</smiles> <smiles>OC1C=CC=C(C1O)c1ccccc1</smiles> is 3-phenylcyclohexa-3,5-diene-1,2-diol. Its functional parent is biphenyl-2,3-diol . It is also related to or classified as cyclohexadienediol  .


The molecule <smiles>[O]S([O-])=O</smiles> <smiles>[O]S([O-])=O</smiles> is trioxidosulfate(.1-). It is also related to or classified as sulfur oxoanion , inorganic radical anion , sulfur oxide .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-mannose 6-phosphate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O</smiles> is a disaccharide phosphate consisting of 6-O-phosphono-alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-Manp-(1->2)-D-Manp and an alpha-D-mannose 6-phosphate.


The molecule <smiles>CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O</smiles> is a pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent.


The molecule <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-38730. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C(=O)O)NC1=NC2=C(C(=O)N1)NC=N2</smiles> is an alanine derivative consisting of alanine having a 6-oxo-6,9-dihydro-1H-purin-2-yl group attached to the amino function. It derives from a guanine.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5[NH3+])[NH3+])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)[NH3+])O)O)[C@@H]([C@H]4O)O)C[NH3+])[O-])[C@@H](O)C3</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5[NH3+])[NH3+])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)[NH3+])O)O)[C@@H]([C@H]4O)O)C[NH3+])[O-])[C@@H](O)C3</smiles> is 4'-(2'-deoxyadenylyl)kanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC1CCC(=C1)O</smiles> is an alicyclic compound that is cyclopentene substituted at positions 1 and 3 by hydroxy and methyl groups respectively. It is an enol and an alicyclic compound.


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1</smiles> is 21-phenyl heneicosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O</smiles> is a branched amino trisaccharide comprised of two N-acetyl-beta-D-glucosamine residues linked (1->4) and (1->6) to N-acetyl-alpha-D-galactosamine. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-38734. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=CC(=O)NC7=O)O)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=CC(=O)NC9=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)O)O</smiles> is an RNA fragment comprised of three cytidine, three guanosine and two uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-U-U-C-G-C-G. It has a role as an epitope.


The molecule <smiles>CC(=C)C(CCCC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-isopropenylpimelic acid. It derives from a coenzyme A.


The molecule <smiles>C(CCC)C/C=C\C/C=C\C(/C=C\C/C=C\CCCC(O)=O)O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C(/C=C\C/C=C\CCCC(O)=O)O</smiles> is A HETE that is arachidonic acid carrying a hydroxy substituent at position 10. It has the role of human xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is arachidonic acid . It is a conjugate acid of 10-HETE(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as HETE .


The molecule <smiles>CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C</smiles> is a diterpene that is abietane having three double bonds located at positions 8, 11 and 13. It has a role as a plant metabolite. It derives from a hydride of an abietane.


The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].O.O.[Na+].[Na+]</smiles> is a hydrate that is the dihydrate form of EDTA disodium salt. It has a role as a chelator and an anticoagulant. It contains an EDTA disodium salt (anhydrous).


The molecule <smiles>Cc1ccc(N)cc1C</smiles> <smiles>Cc1ccc(N)cc1C</smiles> is A  primary arylamine that is aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals.  It is also related to or classified as primary arylamine  . It is also related to or classified as dimethylaniline .


The molecule <smiles>C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)C=C</smiles> is a tetracyclic hapalindole that is hapalindole U in which the carbon bearing the vinyl group has S configuration instead of R. It is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.


The molecule <smiles>CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)C(C)C)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from an isobutyric acid, a decanoic acid, a trans-cinnamic acid and a jalapinolic acid.


The molecule <smiles>COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3O)OC)OC)OC)C=C1)OC</smiles> is a methoxyflavan that consists of (2S)-flavan substituted by hydroxy group at position 2' and methoxy groups at positions 7, 8, 3', 4' and 5'. Isolated from the roots of Muntingia calabura, it exhibts anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.


The molecule <smiles>COC1=C(C=CC(=C1)CCCO)O</smiles> is a member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. It has a role as a plant metabolite. It is a primary alcohol and a eugenol.


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


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O</smiles> is a galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions. It has a role as a metabolite. It is a gallate ester and a galloyl beta-D-glucose.


The molecule <smiles>C/C(=N\C=1C=C(C=NC1)C2=NC=3C=C(C=CC3S2)OC)/O</smiles> <smiles>C/C(=N\C=1C=C(C=NC1)C2=NC=3C=C(C=CC3S2)OC)/O</smiles> is N-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]acetamide. It has the role of EC 2.7.12.1 (dual-specificity kinase) inhibitor . It has the role of EC 2.7.11.* (protein-serine/threonine kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]([C@H]1[C@@H](O1)/C=C/[C@H]2[C@@H](O2)[C@@H](C=C)O)O</smiles> is a polyketide obtained from the fungus Alternaria brassicicola and having a highly unusual structure of an 11-carbon chain containing two epoxides and six stereogenic centres. It is an inhibitor of histone deacetylase (HDAC) both in vivo and in vitro and also exhibits anti-angiogenic activity. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and a fungal metabolite.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA.


The molecule <smiles>CC1=CC2=C(C(=C1C(=O)OC[C@H](CO)O)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O</smiles> is an dihydroxyanthraquinone that is 1,6-dihydroxy-9,10-anthraquinone which is substituted by a methoxy group at position 8, a methyl group at position 3 and a [(2S)-2,3-dihydroxypropoxy]carbonyl group at position 2. Isolated from the fungus Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ester, an aromatic ether and a dihydroxyanthraquinone.


The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)OC</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, a member of phenols and an aromatic ether.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O</smiles> is a 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>C[C@@H]([C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C)[C@H]([C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)O</smiles> is a member of the class of hopanoids that is bacteriohopane-30,31,32,33,34-pentol carrying an additional amino substituent at position 35. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a pentol and a primary amino compound.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12</smiles> is 2',3'-cyclic AMP. It has the role of Escherichia coli metabolite . It is a conjugate acid of 2',3'-cyclic AMP(1-) . It is also related to or classified as 2',3'-cyclic purine nucleotide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as pentadecanoyl and octadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It derives from an octadecanoic acid and a pentadecanoic acid.


The molecule <smiles>CCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O</smiles> is a sphingoid that is the C14-analogue of phytosphingosine. It is a sphingoid, an amino alcohol and a triol. It is a conjugate base of a tetradecaphytosphingosine(1+).


The molecule <smiles>OC(=O)CCCCC/C=C\C/C=C\C\C=C\CCCCCCCC</smiles> <smiles>OC(=O)CCCCC/C=C\C/C=C\C\C=C\CCCCCCCC</smiles> is (all-Z)-7,10,13-Docosatrienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O</smiles> is an glycosyl alditol consisting of alpha-D-mannopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. It derives from a D-mannitol and an alpha-D-mannose.


The molecule <smiles>CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of ent-diltiazem. The major species at pH 7.3. It has a role as a potassium channel blocker. It is a conjugate acid of an ent-diltiazem. It is an enantiomer of a diltiazem(1+).


The molecule <smiles>C([C@@H]([C@@H]1C(=C(C(=O)O1)[O])[O-])O)O</smiles> is the conjugate base of monodehydro-L-ascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a monodehydro-L-ascorbic acid.


The molecule <smiles>OC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(O)=O</smiles> <smiles>OC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(O)=O</smiles> is 2-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid.  It is also related to or classified as phenols  . It is also related to or classified as phenylacetic acids .


The molecule <smiles>[Cu+2]</smiles> is an ion of copper carrying a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a copper cation and a monoatomic dication.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[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)O)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has a role as a human blood serum metabolite.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)C1=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)[O-]</smiles> is a naphthalenemonosulfonate obtained by the deprotonation of the sulfonic acid group of dibunic acid. It has a role as an antitussive. It is a conjugate base of a dibunic acid.


The molecule <smiles>C[C@H](CCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is myristic acid in which the 13-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid.


The molecule <smiles>C1[C@@H](C(=O)C2=CC=CC=C2[C@@H]1O)[C@H]3C[C@H](C4=CC=CC=C4C3=O)O</smiles> is a ring assembly that consists of two units of 4-hydroxy-3,4-dihydronaphthalen-1(2H)-one joined at their C-2 position. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a member of tetralins, a ring assembly, a secondary alcohol and a cyclic ketone.


The molecule <smiles>CN1C(=O)N(C(=O)N(C1=S)C)C2=CC3=C(C=C2F)OC(C(=O)N3CC#C)(F)F</smiles> is a member of the class of 1,3,5-triazinanes that is 6-sulfanylidene-1,3,5-triazinane-2,4-dione in which the hydrogens attached to the nitrogens adjacent to the thioxo group have been replace by methyl groups and in which the hydrogen attached to the remaining nitrogen has replaced by a 2,2,7-trifluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-1,4-benzoxazin-6-yl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide. It has a role as a herbicide, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and an agrochemical. It is a benzoxazine, a member of 1,3,5-triazinanes and an organofluorine compound.


The molecule <smiles>C(CCC)C/C=C\C/C=C\C(/C=C\C/C=C\CCCC([O-])=O)O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C(/C=C\C/C=C\CCCC([O-])=O)O</smiles> is A HETE anion that is the conjugate base of 10-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate . It is also related to or classified as HETE anion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid.


The molecule <smiles>[NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O</smiles> is zwitterionic form of 3-iodo-L-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)O</smiles> is a fatty alcohol that is nonacosane substituted by a hydroxy group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.


The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyheptadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxyheptadecanoyl-CoA.


The molecule <smiles>C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=COC=C3</smiles> is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of furans.


The molecule <smiles>O[C@@](C([N+](CC(=O)CCC)(C)C)([2H])[2H])(CC([O-])=O)[2H]</smiles> <smiles>O[C@@](C([N+](CC(=O)CCC)(C)C)([2H])[2H])(CC([O-])=O)[2H]</smiles> is butyryl-L-carnitine-d3. It is also related to or classified as O-butanoyl-L-carnitine  . It is also related to or classified as deuterated compound .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/OCC(=O)O)/CC[C@]34C)C</smiles> is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position. It is an oxime O-ether, a 20-oxo steroid and a monocarboxylic acid. It derives from a progesterone.


The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-38690. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O)O</smiles> is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-mannopyranosyl and beta-D-galactopyranosyl derivatives, respectively.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N</smiles> is a nucleoside pentaphosphate that is adenosine in which a hexahydrogen pentaphosphate is attached at the 5' position. It is an adenosine 5'-phosphate and a nucleoside pentaphosphate. It is a conjugate acid of an adenosine 5'-pentaphosphate(6-).


The molecule <smiles>C/1=C/C(/C=C\C1=C\2/C=3C=CC(=C(C4=CC=C(C=C4)C(=O)O)C5=CC=C(C(C6=CC=C(C=C6)C(=O)O)=C7C=CC(C(C8=CC=C(C=C8)C(=O)O)=C9C=CC2=N9)=N7)[N-]5)N3)=C(/[O-])\O.[Mn+3]</smiles> <smiles>C/1=C/C(/C=C\C1=C\2/C=3C=CC(=C(C4=CC=C(C=C4)C(=O)O)C5=CC=C(C(C6=CC=C(C=C6)C(=O)O)=C7C=CC(C(C8=CC=C(C=C8)C(=O)O)=C9C=CC2=N9)=N7)[N-]5)N3)=C(/[O-])\O.[Mn+3]</smiles> is MnTBAP. It has the role of enzyme mimic . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N</smiles> is a fatty amide that is the carboxamide derived from palmitic acid. It has a role as a metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C1=C(C=[N+](C=C1C(=O)[O-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-biscarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of a pyridinium-3,5-biscarboxylic acid mononucleotide.


The molecule <smiles>[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)O)O)O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of galactaric acid. It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid monoanion. It is a conjugate base of a galactaric acid. It is a conjugate acid of a galactarate(2-).


The molecule <smiles>CC(CC1=CC=CC=C1)NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1</smiles> <smiles>CC(CC1=CC=CC=C1)NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1</smiles> is A hydrocarbyladenosine in which adenosine is substituted at N-6 by a (2R)-1-phenylpropan-2-yl group. It is a potent adenosine A1 receptor agonist that exhibits neuroprotective and antinociceptive properties. It has the role of neuroprotective agent . It has the role of adenosine A1 receptor agonist . Its functional parent is adenosine . It is also related to or classified as benzenes , hydrocarbyladenosine , aromatic amine , secondary amino compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)O)/C)/C)/C)/C)/C)/C)C</smiles> is a prenylglycerol phosphate that consists of 1-phosphoglycerol having a heptaprenyl group attached at position 3. It is a conjugate acid of a 3-heptaprenyl-sn-glycero-1-phosphate(2-).


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


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O</smiles> is 2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including hairy-cell leukaemia and chronic lymphocytic leukaemia. It has a role as an antineoplastic agent and an immunosuppressive agent. It is a purine 2'-deoxyribonucleoside and an organochlorine compound.


The molecule <smiles>C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl</smiles> is an imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H3-receptor antagonist and a H4-receptor agonist. It is a member of imidazoles, an imidothiocarbamic ester and an organochlorine compound. It is a conjugate base of a clobenpropit(2+).


The molecule <smiles>CCNC[C@@H]1[C@@H]([C@@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3</smiles> <smiles>CCNC[C@@H]1[C@@H]([C@@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3</smiles> is 1-[(2S,3S,4R)-2-(ethylaminomethyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(SC=N1)CCOP(=O)(O)O</smiles> is a monoalkyl phosphate and a member of 1,3-thiazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-).


The molecule <smiles>CC1(C=CC2=C(O1)C=C(C=C2)OC)C</smiles> is a member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2. It has a role as a member of precocenes and a plant metabolite. It is a member of chromenes and an aromatic ether.


The molecule <smiles>C(=C/C(=O)/C=C/C(=O)O)\\C=C(\\C(=O)[O-])/[O-]</smiles> is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4,7-trienedioic acid.


The molecule <smiles>N[C@@H](COP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H](COP(O)(O)=O)C(O)=O</smiles> is the L-enantiomer of O-phosphoserine. It has the role of EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor . It has the role of EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor . It has the role of human metabolite . It is a conjugate acid of O-phosphonato-L-serine(2-) . It is also related to or classified as O-phosphoserine  .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](C(C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC9=CNC=N9)N</smiles> is a bioactive polypeptide of 39 amino acid residues isolated from the saliva of the Gila monster (Heloderma suspectum). High-affinity glucagon-like peptide 1 (GLP-1) receptor agonist (Kd = 136 pM); potently induces cAMP formation without stimulating amylase release in pancreatic acini; potentiates glucose-induced insulin secretion in isolated rat islets; protects against glutamate-induced neurotoxicity. A synthetic version is called exenatide. It has a role as a hypoglycemic agent, an incretin mimetic and a glucagon-like peptide-1 receptor agonist.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N</smiles> is a tetrapeptide composed of L-isoleucine, L-leucine and two L-tryptophan units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine and a L-tryptophan.


The molecule <smiles>CC=1C=CC=C(C1C)/N=C/2\NC(=CS2)C(C)(C)C</smiles> <smiles>CC=1C=CC=C(C1C)/N=C/2\NC(=CS2)C(C)(C)C</smiles> is 4-tert-butyl-N-(2,3-dimethylphenyl)-1,3-thiazol-2-amine. It has the role of activator . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC)N2C(=CC(=C(C2=O)Br)OCC3=C(C=C(C=C3)F)F)C</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-inflammatory agent. It is a member of benzamides, an organofluorine compound, a pyridone, an organobromine compound and an aromatic ether.


The molecule <smiles>CC(C(=O)O[C@@H](CO)COP(=O)(O)O)N</smiles> is a poly(glycerol phosphate) having an alanyl group attached to the hydroxy function of the repeating unit. It is a poly(glycerol phosphate) macromolecule and an aminoacyl phosphate. It is a conjugate acid of an alanyl poly(glycerol phosphate)(1-).


The molecule <smiles>C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2</smiles> is a sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.


The molecule <smiles>CC1=C(C(=C(C2=C1O[C@@](CC2=O)(C3=CC=CC=C3)O)OC)C)O</smiles> is a dihydroxyflavanon that is (2S)-flavanone substituted by hydroxy groups at positions 2 and 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 2-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C(N=C(N)C=C1)=O</smiles> <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C(N=C(N)C=C1)=O</smiles> is 4'-(2'-deoxycytidylyl)kanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is the monosaccharide sulfate formed by sulfating D-glucosamine at O(6). It is a conjugate acid of 6-O-sulfonato-D-glucosamine . It is also related to or classified as glucosamine sulfate , amino monosaccharide .


The molecule <smiles>C1COCCC1CN2[C@@H]([C@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO</smiles> <smiles>C1COCCC1CN2[C@@H]([C@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-1-(4-oxanylmethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@]12CCCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC</smiles> is an aspidosperma alkaloid that is the methyl ester of 2,3-didehydroaspidospermidine-3-carboxylic acid. It is a conjugate base of a (+)-vincadifformine(1+). It is an enantiomer of a (-)-vincadifformine.


The molecule <smiles>CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride with lauroyl and oleoyl as the two acyl groups. It is a 1,2-diglyceride and a dodecanoate ester. It derives from an oleic acid.


The molecule <smiles>CC(O)=N</smiles> <smiles>CC(O)=N</smiles> is A carboximidic acid that is  acetic acid in which the carbonyl oxygen is replaced by an imino group. Its functional parent is acetic acid . It is also related to or classified as carboximidic acid .


The molecule <smiles>C1CN(C1=O)[C@@H]([C@@H](CCN=C(N)N)O)C(=O)O</smiles> is a member of guanidines, a L-arginine derivative, a beta-lactam, a monocarboxylic acid and a secondary alcohol. It derives from a proclavaminic acid. It is a tautomer of an amidinoproclavaminic acid zwitterion.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> is [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/CCCCCCC(=O)[O-])OO</smiles> is the hydroperoxy fatty acid anion that is the conjugate base of hydroperoxy fatty acid anion, formed by deprotonation of the carboxy group; principal microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid. It is an enantiomer of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate.


The molecule <smiles>C(C[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@@H]([C@H](N2)[C@@H](C[NH3+])O)C(=O)[O-])CO)OC(=O)N)O)[NH3+])C[NH3+]</smiles> is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin F acid.


The molecule <smiles>CC1CCN1C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a -methylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.


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)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a glucosamine oligosaccharide, a member of acetamides and an amino trisaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.


The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA.


The molecule <smiles>C1[C@@H](CN=C1C(=O)[O-])O</smiles> is a 1-pyrrolinecarboxylate that is the conjugate base of (S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 1-pyrrolinecarboxylate. It is a conjugate base of a (S)-4-hydroxy-1-pyrroline-2-carboxylic acid.


The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Br)C)[C@H](C)O)O)CC4=CC=C(C=C4)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC5=CC=C(C=C5)O)NC(=O)[C@@H](CO)O</smiles> is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.


The molecule <smiles>CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alpha-D-glucopyranoside having a methyl substituent at the anomeric position. It is an alpha-D-glucoside and a methyl D-glucoside.


The molecule <smiles>CCCNC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(C)C</smiles> <smiles>CCCNC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(C)C</smiles> is (2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-4-[(propan-2-ylamino)methyl]-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z,11Z)-octadecadienyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.


The molecule <smiles>CCOC(=O)/C=C\\C(=O)OCC</smiles> is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10℃) with boiling point 220℃ at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It has a role as a glutathione depleting agent. It is a maleate ester and an ethyl ester. It derives from an ethanol.


The molecule <smiles>CC1CC(O)CC(C)(C)C1</smiles> <smiles>CC1CC(O)CC(C)(C)C1</smiles> is A secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88). It has the role of EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor .  It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclohexanols .


The molecule <smiles>OC(=O)[C@@H](N)CC(C([2H])([2H])[2H])C</smiles> <smiles>OC(=O)[C@@H](N)CC(C([2H])([2H])[2H])C</smiles> is L-leucine-d3. It is also related to or classified as L-leucine  . It is also related to or classified as deuterated compound .


The molecule <smiles>[H]SSS[S-]</smiles> <smiles>[H]SSS[S-]</smiles> is tetrasulfanide. It is a conjugate acid of tetrasulfide(2-) . It is also related to or classified as sulfur hydride .


The molecule <smiles>CC1=C(C=CC(=C1)C(=C2C=CC(=NC3=CC=CC=C3S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)NC5=CC=CC=C5)N.[Na+]</smiles> is an organic sodium salt having 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate as the counterion. It is used for staining elastic fibres. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate.


The molecule <smiles>CCCCCC/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z)-3-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It is a conjugate acid of a (3R,11Z)-3-hydroxyoctadecenoyl-CoA(4-).


The molecule <smiles>O1OC(CC1C2OOC(C2)/C=C/C=C/C/C=C\C/C=C\CC)C(OO)CCC(O)=O</smiles> <smiles>O1OC(CC1C2OOC(C2)/C=C/C=C/C/C=C\C/C=C\CC)C(OO)CCC(O)=O</smiles> is 4-(5'-((1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraen-1-yl)-[3,3'-bi(1,2-dioxolan)]-5-yl)-4-hydroperoxybutanoic acid. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  .


The molecule <smiles>C/C/1=C/C/C=C(/CC[C@@H]2C[C@H]([C@H](O2)[C@@H](/C=C(\\C)/CC(=O)O)O)OC(=O)C[C@H]1OC(=O)C)\\Cl</smiles> is a 14-membered macrolide isolated from the Serratia liquefaciens and exhibits anti-hyperlipidemic activity. It has a role as a metabolite and an antilipemic drug. It is a macrolide, a hydroxy monocarboxylic acid, a cyclic ether, an acetate ester, a secondary alcohol, an organochlorine compound, an organic heterobicyclic compound and a bridged compound.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCO</smiles> is a fatty alcohol 20:1 that is icosanol containing a double bond located at position 11 (the 11Z-geoisomer). It is a fatty alcohol 20:1 and a primary alcohol.


The molecule <smiles>c1cc2cnccc3c[nH]c(c1)c23</smiles> <smiles>c1cc2cnccc3c[nH]c(c1)c23</smiles> is 1H-azepino[5,4,3-cd]indole. It is also related to or classified as organic heterotricyclic compound , polycyclic heteroarene .


The molecule <smiles>CC(C)CCC(=O)[O-]</smiles> is a branched-chain saturated fatty acid anion that is pentanoate with a methyl group substituent at position 4. It has a role as a metabolite. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of an isocaproic acid.


The molecule <smiles>[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Na+].[Na+]</smiles> is the organic sodium salt that is the disodium salt of L-tartaric acid. It has a role as a food emulsifier. It contains a L-tartrate(2-).


The molecule <smiles>C(CC[NH3+])CC(=O)N</smiles> is an organic cation and conjugate acid of 5-aminopentanamide, arising from protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-aminopentanamide.


The molecule <smiles>C([C@@H](C(=O)[O-])N)[S-]</smiles> is the L-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a L-cysteinate(1-). It is an enantiomer of a D-cysteinate(2-).


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](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues connected in sequence by (1->3) linkages. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC</smiles> is a colchicine and an alkaloid. It has a role as a mutagen. It is an enantiomer of a (R)-colchicine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-).


The molecule <smiles>[S]S[S-]</smiles> <smiles>[S]S[S-]</smiles> is trisulfide(.1-). It is also related to or classified as triatomic sulfur , inorganic radical anion .


The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 14,15-EET. It is a conjugate acid of a 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA(4-).


The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O)O</smiles> is a polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional 18-hydroxy and (5S,6S)-epoxy groups. It is an epoxy fatty acid, an icosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate.


The molecule <smiles>C[N+](C)(C)C(CCC(=O)[O-])OC(=O)/C=C/CCCCC(=O)O</smiles> is an O-acylcarnitine having (2E)-7-carboxyhept-2-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.


The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>S=[S+]</smiles> <smiles>S=[S+]</smiles> is disulfur(.1+). It is also related to or classified as diatomic sulfur , inorganic radical cation .


The molecule <smiles>O([C@@H](C[N+](C([2H])([2H])[2H])(C)C)CC([O-])=O)C(=O)CC</smiles> <smiles>O([C@@H](C[N+](C([2H])([2H])[2H])(C)C)CC([O-])=O)C(=O)CC</smiles> is propionyl-L-carnitine-d3. It is also related to or classified as O-propanoyl-L-carnitine  . It is also related to or classified as deuterated compound .


The molecule <smiles>C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO</smiles> is a dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8. It has a role as an antineoplastic agent and an analgesic.


The molecule <smiles>C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O</smiles> is an arenesulfonic acid that is benzoic acid substituted by a hydroxy at position C-2 and a sulfo group at C-5. It has a role as a metabolite. It is an arenesulfonic acid, a member of benzoic acids and a member of phenols. It derives from a benzoic acid and a phenol.


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)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho polysaccharide that consists of the polysaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(2-).


The molecule <smiles>CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC</smiles> is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-isopropylidenehydrazino, and ethoxycarbonyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a phosphodiesterase IV inhibitor, an anxiolytic drug, an antidepressant, an alpha-secretase activator and a GABA agent. It is a hydrazone, an ethyl ester and a pyrazolopyridine.


The molecule <smiles>CC(=CCOC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C</smiles> is a dihydroxyflavanone that is 5,7-dihydroxyflavanone substituted by a prenyloxy group at position 4' (the 2S stereoisomer). Isolated from Selinum vaginatum and Monotes engleri, it exhibits antifungal activity. It has a role as an antifungal agent and a plant metabolite. It is a dihydroxyflavanone, an aromatic ether and a (2S)-flavan-4-one. It derives from a (S)-naringenin.


The molecule <smiles>[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> <smiles>[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> is A cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. It has the role of non-narcotic analgesic . It has the role of antimalarial . It has the role of muscle relaxant . It is also related to or classified as cinchona alkaloid .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COS(O)(=O)=O)O)O)N)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COS(O)(=O)=O)O)O)N)O</smiles> is A 6-O-sulfo-D-glucosamine in which the anomeric centre has beta-configuration. It is also related to or classified as 6-O-sulfo-D-glucosamine  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)[C@]1(NC(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[2H]</smiles> <smiles>OC(=O)[C@]1(NC(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[2H]</smiles> is L-proline-d7. It is also related to or classified as L-proline  . It is also related to or classified as deuterated compound .


The molecule <smiles>CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]</smiles> is a thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-methyl-4-nitroimidazol-5-yl group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS. It has a role as an antineoplastic agent, an antimetabolite, an immunosuppressive agent, a prodrug, a carcinogenic agent, a DNA synthesis inhibitor and a hepatotoxic agent. It is a thiopurine, a C-nitro compound, a member of imidazoles and an aryl sulfide.


The molecule <smiles>CN(C)C(=O)C1=CC=C[CH-]1.[CH-]1[CH-][CH-][C-]([CH-]1)C(=O)O.[Fe]</smiles> is a ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene. It has a role as an inhibitor. It is a member of ferrocenes and a metallocene. It derives from a hydride of a ferrocene.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4([C@@H]5CC[C@]67[C@H](C(=C)C[C@]6(C5=CC[C@H]4C3(C)C)C)[C@](OC7=O)(C)C(=O)CCC(=C)C)C)OS(=O)(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O</smiles> is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative, an oligosaccharide sulfate, a lactone, a ketone and an olefinic compound. It derives from a hydride of a lanostane.


The molecule <smiles>CC(C)[C@]1(CC2=C(C=3C=CC=C(C3N(C)C2=[O+]1)OC)OC)[H]</smiles> <smiles>CC(C)[C@]1(CC2=C(C=3C=CC=C(C3N(C)C2=[O+]1)OC)OC)[H]</smiles> is lunasine. It has the role of antineoplastic agent . It is also related to or classified as peptide  .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>CC1=C2C=CC(=C(C2=CC=C1)C(=O)O)[O-]</smiles> is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-hydroxy-5-methyl-1-naphthoic acid.


The molecule <smiles>C1C[C@@H]([NH2+]C1)C(=O)[O-]</smiles> is a D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-proline.


The molecule <smiles>CC1(C2CC(=O)OC1(CC2=O)C)C</smiles> is a bridged compound that is 1,2-campholide substituted at position 5 by an oxo group. It is a ketolactone and a bridged compound. It derives from a 1,2-campholide.


The molecule <smiles>CC(C)C1=NC2=C(N=C(N=C2N=C1C(C)C)N)N</smiles> is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst those at positions 6 and 7 are replaced by isopropyl groups. It has a role as a vibriostatic agent and an antifolate. It is a member of pteridines and a primary amino compound.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)[O-].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of gallic acid by a sodium ion. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer, an astringent, a cyclooxygenase 2 inhibitor, a human xenobiotic metabolite and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It contains a gallate.


The molecule <smiles>CC(=O)C1CC1=C</smiles> is a cyclopropane substituted at positions 1 and 2 by methylene and acetyl groups respectively. It is a member of cyclopropanes, a methyl ketone and an olefinic compound.


The molecule <smiles>CCCC(C(O)C(O)=O)C(O)=O</smiles> <smiles>CCCC(C(O)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is malic acid in which one of the hydrogens at position 3 is substituted by a propyl group. Its functional parent is succinic acid . It is a conjugate acid of 3-propylmalate(2-) .  It is also related to or classified as 2-hydroxy carboxylic acid  . It is also related to or classified as dicarboxylic fatty acid , 3-hydroxy carboxylic acid .


The molecule <smiles>CNC[C@@H](C1=CC(=CC=C1)O)O</smiles> is a member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring. It has a role as an alpha-adrenergic agonist, a cardiotonic drug, a mydriatic agent, a protective agent, a vasoconstrictor agent, a sympathomimetic agent and a nasal decongestant. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols. It is a conjugate base of a phenylephrine(1+).


The molecule <smiles>C/C=C/C=C/C(=O)[O-].[K+]</smiles> is a potassium salt having sorbate as the counterion. It has a role as an antimicrobial food preservative. It contains an (E,E)-sorbate.


The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C/C(/C)=C/C#N</smiles> <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C/C(/C)=C/C#N</smiles> is Type III cyanolipid 18:2 ester. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is 6-aminonaphthalene-2-sulfonic acid carrying additional hydroxy and (4-acetamido-2-sulfophenyl)diazenyl substituents at positions 4 and 5 respectively. The disodium salt is the biological stain 'lissamine fast red'. It has a role as a fluorochrome and a histological dye. It is a member of naphthols, a member of azobenzenes, a member of acetamides and an aminonaphthalenesulfonic acid. It is a conjugate acid of a lissamine fast red(2-).


The molecule <smiles>CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3</smiles> <smiles>CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3</smiles> is (2S,3R,4R)-2-[[benzoyl(methyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1(COC1)C[NH+](C)CC2=CC=C(C=C2)OC</smiles> is an ammonium ion obtained by protonation of the amino group of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. The major species at pH 7.3. It is a conjugate acid of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine.


The molecule <smiles>CC[C@H](C)[C@H](CC(C)C1CC1C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-1 (VII). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.


The molecule <smiles>CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1</smiles> <smiles>CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1</smiles> is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has the role of vasodilator agent . Its functional parent is mandelic acid . Its functional parent is 3,3,5-trimethylcyclohexanol . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3</smiles> is an extended flavonoid resulting from the formal fusion of a benzene ring with the h side of flavone. A synthetic compound, it is an inhibitor of aromatase (EC 1.14.14.14). It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an aryl hydrocarbon receptor antagonist and an aryl hydrocarbon receptor agonist. It is an organic heterotricyclic compound, an extended flavonoid and a naphtho-gamma-pyrone.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is tetracosanoic acid having five double bonds located at positions 9, 12, 15, 18 and 21 (the (9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate.


The molecule <smiles>O(C1C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)CO)C6OCC(O)(C6O)CO</smiles> <smiles>O(C1C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)CO)C6OCC(O)(C6O)CO</smiles> is Kaempferol 3-apiosyl-(1->2)-alpha-L-arabinofuranoside-7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopalmitoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an isopalmitoyl-CoA.


The molecule <smiles>CC(=C)C1CCC(=CC1)C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid and a cyclohexenecarboxylic acid. It has a role as an antineoplastic agent, a human metabolite and a mouse metabolite. It is a conjugate acid of a perillate.


The molecule <smiles>[Fe](=O)O[Ni]O[Fe]=O</smiles> <smiles>[Fe](=O)O[Ni]O[Fe]=O</smiles> is A mixed metal oxide with formula Fe2NiO4. It is also related to or classified as mixed metal oxide , iron coordination entity , nickel coordination entity .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4([C@@H]5CC[C@]67[C@H](CC[C@]6(C5=CC[C@H]4C3(C)C)C)[C@](OC7=O)(C)C[C@H](CC(C)C)OC(=O)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC)O)O</smiles> is a pentacyclic triterpenoid, a glycoside and a carbohydrate derivative. It has a role as an antifungal agent. It derives from a hydride of a lanostane.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C)O</smiles> is an unsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9-decenoyl-CoA; major species at pH 7.3. It is an unsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 9-decenoyl-CoA.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C</smiles> is a member of the class of hydroxyisoflavans that is the 7-O-methyl derivative of licoricidin. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a licoricidin.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)O)O)O</smiles> is a disaccharide derivative consisting of D-ribitol-5-phosphate having an alpha-L-rhamnosyl residue attached at the 4-position. It is an alditol 5-phosphate and a disaccharide derivative. It derives from a ribitol.


The molecule <smiles>C(CC/C=C\\C[C@H](C(/C=C/C(C/C=C\\CCCC(=O)O)O)O)O)CCO</smiles> is an icosanoid that is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid carrying four hydroxy substituents at positions 8, 11, 12 and 20. An intermediary metabolite from the 12(R)-lipoxygenase pathway. It has a role as a human metabolite. It is a long-chain fatty acid, a straight-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid.


The molecule <smiles>O1[C@@H](N2C=3N=C4N(CCCN4)C(=O)C3N=C2)C[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](N2C=3N=C4N(CCCN4)C(=O)C3N=C2)C[C@H](O)[C@H]1CO</smiles> is 1,N2-propanodeoxyguanosine. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .


The molecule <smiles>C[N+](C)(C)CCO</smiles> <smiles>C[N+](C)(C)CCO</smiles> is A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has the role of neurotransmitter . It has the role of nutrient . It has the role of allergen . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as cholines .


The molecule <smiles>CCOC(=O)C1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)O</smiles> is the carboxylic ester that is the ethyl ester of N-acetylneuraminic acid. It is an ethyl ester and a member of acetamides. It derives from a N-acetylneuraminic acid.


The molecule <smiles>C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N</smiles> is a dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant and a drug allergen. It is a dibenzoazepine and a cyclic ketone. It contains a carbamoyl group.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid and a cis-vaccenic acid.


The molecule <smiles>CC1=CCC(C1(C)C)C2=CCC(CC2)C(C)(C)O</smiles> is a tertiary alcohol and a cyclohexenylalkanol. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.


The molecule <smiles>[Cl-].[N+](CCO)(C)(C)C</smiles> <smiles>[Cl-].[N+](CCO)(C)(C)C</smiles> is A quaternary ammonium salt with choline cation and chloride anion. It has the role of animal growth promotant . It is also related to or classified as chloride salt , quaternary ammonium salt .


The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C4=CC=CC=C4</smiles> <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C4=CC=CC=C4</smiles> is [(2R,3R)-3-phenyl-6-(2-thiazolylmethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isomyristic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isomyristic acid. It is a conjugate acid of an isomyristoyl-CoA(4-).


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of cytosylglucuronic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a cytosylglucuronic acid.


The molecule <smiles>C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl</smiles> is an organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent and an antineoplastic agent. It is an organochlorine compound, a one-carbon compound and a 1,1-bis(phosphonic acid). It is a conjugate acid of a clondronate(2-).


The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O</smiles> <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O</smiles> is A derivative of puromycin lacking the O-methyl group on the tyrosyl residue. It is also related to or classified as puromycins .


The molecule <smiles>CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C</smiles> is a benzothiazolium ion obtained by methylation of the thiazole nitrogen of 2-[4-(dimethylamino)phenyl]-6-methyl-1,3-benzothiazole; the cationic component of thioflavin T.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=CC(=C(C(=C2OC)O)C3=CC=C(C=C3)O)OC)O)C</smiles> is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene.


The molecule <smiles>CCCC(=O)/C=C/C=C(/C(=O)O)\\O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is nona-2,4-dienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-nona-2,4-dienoate.


The molecule <smiles>C1=NC(=O)NC(=C1C(=O)O)N</smiles> is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a carboxy group. It has a role as a metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic carboxylic acid. It derives from a cytosine.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannuronic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP, arising from deprotonation of three of the four triphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of dGTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .


The molecule <smiles>C1CC(C1)CNC[C@H]2[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)CNC[C@H]2[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=CC=C4</smiles> is [(2R,3S,4R)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


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](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O</smiles> is a linear amino trisaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CCOC(=O)CCCC(C(=C)C(=O)O)C(=O)O</smiles> is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.


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(O2)O)O)O)O)CO)O)O</smiles> is an amino disaccharide that is D-galactopyranose in which the hydroxy group at position 6 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-beta-D-glucosamine.


The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CC(OO)/C=C/C)C</smiles> <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CC(OO)/C=C/C)C</smiles> is methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate.  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as hydroperoxy fatty ester .


The molecule <smiles>C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O</smiles> is an oxo dicarboxylic acid. It derives from a pimelic acid. It is a conjugate acid of a (S)-2-amino-6-oxopimelate.


The molecule <smiles>CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C</smiles> is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO</smiles> is LSM-38702. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC7=C(C=C6O)O[C@H]([C@@H]7C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O</smiles> is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of 1-benzofurans, a polyphenol and a stilbenoid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-sugar having N-acetyl-D-galactosamine as the sugar component. It derives from an UDP-D-galactosamine. It is a conjugate acid of an UDP-N-acetyl-D-galactosamine(2-).


The molecule <smiles>CC(C)(COP(=O)(O)O)[C@H](C(=O)O)O</smiles> is a carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-phosphonatopantoate(3-).


The molecule <smiles>CC(C1CC(=O)OC1)O</smiles> is a butan-4-olide that is gamma-butanolactone substituted by a 1-hydroxyethyl group at position 4. It has a role as a metabolite. It is a butan-4-olide and a secondary alcohol.


The molecule <smiles>CC1(N[C@@H](CS1)C(=O)O)C</smiles> is a thiazolidinemonocarboxylic acid that is 1,3-thiazolidine substituted by geminal methyl groups at position 2 and a carboxy group at position 4 (the 4R stereoisomer). It derives from a hydride of a 1,3-thiazolidine.


The molecule <smiles>C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@]2([C@@]61C7=CC=CC=C75)O</smiles> is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound, a delta-lactam and a hemiaminal. It derives from a strychnine.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N</smiles> is tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate.


The molecule <smiles>CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C.Cl</smiles> is the monohydrochloride salt of dextrobupivacaine. It contains a dextrobupivacaine(1+). It is an enantiomer of a levobupivacaine hydrochloride (anhydrous).


The molecule <smiles>NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)C[C@H]2O)C(=O)N1</smiles> <smiles>NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)C[C@H]2O)C(=O)N1</smiles> is A 3'-deoxyribonucleoside having guanine as the nucleobase. It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor . It is also related to or classified as guanosines , 3'-deoxyribonucleoside .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)C(F)(F)F</smiles> is a benzoic acid carrying a trifluoromethyl substituent at the 2-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a very long-chain fatty acid anion that is the conjugate base of heptacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a heptacosanoic acid.


The molecule <smiles>CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl</smiles> is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 6 and 7 by ethyl, sulfamoyl and chloro groups respectively; a thiazide-like diuretic used to treat hypertension. It has a role as an antihypertensive agent and a diuretic.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]4CSC(=N4)C5=NC6=C(S5)C=C(C=C6)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of L-firefly luciferyl-CoA; major species at pH 7.3. It is a conjugate base of a L-firefly luciferyl-CoA.


The molecule <smiles>C1=CC(=CC=C1C(C(=O)O)N)O</smiles> is a glycine molecule carrying a 4-hydroxyphenyl substituent. It has a role as a bacterial metabolite. It derives from a glycine.


The molecule <smiles>C(CC(C(=O)[O-])[NH3+])C[NH+]=C(N)N</smiles> is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4=CC5=C(C=C4)OCO5)CC6CC6)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4=CC5=C(C=C4)OCO5)CC6CC6)CO</smiles> is LSM-38701. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(=C)C(=O)[O-])/C</smiles> is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of germacra-1(10),4,11(13)-trien-12-oic acid. It is a conjugate base of a germacra-1(10),4,11(13)-trien-12-oic acid.


The molecule <smiles>C(CCCCCCCCCCCC(=O)O)CCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acid that is the 24-hydroxy derivative of tetracosanoic acid. It is an omega-hydroxy fatty acid, a straight-chain fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate base of an omega-hydroxytetracosanoate.


The molecule <smiles>CCN\\1C2=CC=CC=C2S/C1=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC.[I-]</smiles> is a cyanine dye and a member of benzothiazoles. It has a role as a fluorochrome. It contains a C3-thiacarbocyanine cation.


The molecule <smiles>CCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is valeroyl. It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as short-chain fatty acyl-L-carnitine  . It is also related to or classified as O-valeroylcarnitine  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=NC8=C(N=CN=C87)N)OP(=O)(O)OC[C@@H]9[C@H](C[C@@H](O9)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of six deoxyadenosine, three deoxycytidine, four thymidine and five deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence GTAACCGAAATCGGTTGA.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](COC5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])OC6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate.