The molecule <smiles>COC1=CC(=CC(=C1O)OC)C(=O)O</smiles> is a dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. It has a role as a plant metabolite. It is a member of benzoic acids, a dimethoxybenzene and a member of phenols. It derives from a gallic acid. It is a conjugate acid of a syringate.


The molecule <smiles>CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2</smiles> is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a sulfone, an anilide, an oxacycle, an organosulfur heterocyclic compound and an anilide fungicide.


The molecule <smiles>COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1</smiles> <smiles>COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1</smiles> is the methyl ester of tribenuron. It has the role of herbicide . Its functional parent is tribenuron . It is also related to or classified as methyl ester  .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as benzoate ester , methoxy-1,3,5-triazine .


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-leucine. It has a role as a plant metabolite.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCC(=O)N)COP(=O)(O)O)O</smiles> is a nucleoside monophosphate analogue that is dAMP in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleoside monophosphate analogue, a monocarboxylic acid amide, a glycine derivative and an amino acid amide. It derives from a 2'-deoxyadenosine 5'-monophosphate.


The molecule <smiles>CCOC1=CC=C(C=C1)N</smiles> is an aromatic ether that is aniline in which the hydrogen at position 4 is replaced by an ethoxy group. It is a hydrolysis metabolite of phenacetin. It has a role as a drug metabolite. It is a substituted aniline, an aromatic ether and a primary amino compound.


The molecule <smiles>CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=NC(=CS3)CCOCC4=CC=CC=C4</smiles> is a member of the class of ureas obtained by formal condensation of the carboxy group of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamic acid with the amino group of 4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-amine. It is a member of ureas, a N-arylimidazole, a member of 1,3-thiazoles and a benzyl ether.


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eight isoprenoid units. It has a role as an electron donor.


The molecule <smiles>C1=C(N=C(N=C1OC)NC([N-]S(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl</smiles> <smiles>C1=C(N=C(N=C1OC)NC([N-]S(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl</smiles> is chlorimuron-ethyl(1-).  It is also related to or classified as N-sulfonylurea  . It is also related to or classified as sulfamoylbenzoate .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (17R)-17-hydroxystearic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (R)-17-hydroxyoctadecanoic acid. It is a conjugate acid of an ascr#32(1-).


The molecule <smiles>C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O</smiles> is a tetrahydroxyindolizidine alkaloid that consists of octahydroindolizine having four hydroxy substituents located at positions 1, 6, 7 and 8 (the 1S,6S,7R,8R,8aR-diastereomer). It has a role as a metabolite, an anti-HIV-1 agent, an anti-inflammatory agent and an EC 3.2.1.* (glycosidase) inhibitor.


The molecule <smiles>CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)N2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl</smiles> is a member of the class of indoles that is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine in which the piperidine NH group is substituted by a 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzoyl group. It is a first-in-class CDK12 and CDK13 covalent kinase inhibitor with IC50 of 158 nM and 69 nM, respectively. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of indoles, an organochlorine compound, a N-acylpiperidine, an aminopyrimidine, an enamide, a secondary carboxamide and a secondary amino compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


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


The molecule <smiles>C(=O)(C1=C(C=C(C(=C1)Cl)NC)OC)N[C@H]2[C@H]([NH+](CC2)CC3=CC=CC=C3)C</smiles> <smiles>C(=O)(C1=C(C=C(C(=C1)Cl)NC)OC)N[C@H]2[C@H]([NH+](CC2)CC3=CC=CC=C3)C</smiles> is (2R,3R)-nemonapride(1+). It is a conjugate acid of (2R,3R)-nemonapride . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)(C(=O)[O-])O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]</smiles> is a cephalosporin carboxylic acid anion formed by proton loss from the carboxy group of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is a conjugate base of a ceftazidime.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 11-hydroxyundecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 11-hydroxyundecanoic acid and an oscr#18.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)[O-])O)O)O)O</smiles> is conjugate base of quercitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a quercitrin.


The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])O</smiles> is the (R)-enantiomer of carnitine. It has a role as an antilipemic drug, a water-soluble vitamin, a vitamin, a nutraceutical, a nootropic agent and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-carnitinium. It is an enantiomer of a (S)-carnitine.


The molecule <smiles>CC1(C2CCC34C(O3)C(C(=O)C=C4C2(CC(=O)C1O)C)(C)C=C)C</smiles> is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by a beta-epoxide at the 8,14 position, and by an alpha-hydroxy group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide and an organic heterotetracyclic compound. It derives from a hydride of an ent-pimara-9(11),15-diene.


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CO)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)N</smiles> is a synthetic 28-amino acid polypeptide consisting of glutaminyl, seryl, prolyl, seryl, tyrosyl, prolyl, alpha-aspartyl, arginyl, alpha-glutamyl, tyrosyl, seryl, alpha-aspartyl, alpha-glutamyl, alpha-aspartyl, arginyl, glutaminyl, isoleucyl, lysyl, glutaminyl, methionyl, leucyl, histidyl, glutaminyl, alpha-glutamyl, cysteinyl, prolyl, arginyl and leucinamide residues joined in sequence. A synthetic version of the peptide epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an epitope. It is a polypeptide and a peptidyl amide.


The molecule <smiles>[H]\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@]([H])(OC1=O)[C@@]23[H]</smiles> <smiles>[H]\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@]([H])(OC1=O)[C@@]23[H]</smiles> is senecionine N-oxide. Its functional parent is senecionine . It is also related to or classified as tertiary amine oxide  .


The molecule <smiles>CC(C/C=C/C=C\\CCC(=C)CC(C)C/C(=C/C(=O)O)/C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O</smiles> is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide.


The molecule <smiles>C(CN)N.Cl.Cl</smiles> is a hydrochloride that is the dihydrochloride of ethylenediamine. It has a role as an allergen. It derives from an ethylenediamine.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 30:1 in which the acyl groups at positions 1 and 2 are myristoyl and palmitoleoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:1 and a tetradecanoate ester. It derives from a palmitoleic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino hexasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues joined in sequence with (1->2)-, (1->3)-, (1->3)-, (1->4)- and (1->4)-linkages, respectively. It has a role as an epitope. It is a galactosamine oligosaccharide and an amino hexasaccharide.


The molecule <smiles>C(C(=O)COP(=O)(O)O)O</smiles> is a member of the class of glycerone phosphates that consists of glycerone bearing a single phospho substituent. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alpha-hydroxy ketone and a member of glycerone phosphates. It derives from a dihydroxyacetone. It is a conjugate acid of a glycerone phosphate(2-).


The molecule <smiles>CCOC(=O)c1ccc(cc1)N(C)C</smiles> <smiles>CCOC(=O)c1ccc(cc1)N(C)C</smiles> is A benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4. It is also related to or classified as ethyl ester  . It is also related to or classified as benzoate ester , tertiary amino compound .


The molecule <smiles>C1CC2C1C3C2C4C3C5C4C(C5)CCCCCC(OC)=O</smiles> <smiles>C1CC2C1C3C2C4C3C5C4C(C5)CCCCCC(OC)=O</smiles> is A fatty acid methyl ester consisting of methyl hexanoate, which is terminally substituted by five fused butane-rings ([5]-ladderane). Ladderane fatty acid methyl esters are core lipids of anammox bacteria. Its functional parent is methyl hexanoate . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as ladderane .


The molecule <smiles>[H+].[C@@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O</smiles> is an altrarate(1-) that is the conjugate base of D-altraric acid. It is a conjugate base of a D-altraric acid. It is a conjugate acid of a D-altrarate(2-). It is an enantiomer of a L-altrarate(1-).


The molecule <smiles>N[C@@H](CC1=C\C(\C(O)=CC1=O)=N/CCc1ccccc1)C(O)=O</smiles> <smiles>N[C@@H](CC1=C\C(\C(O)=CC1=O)=N/CCc1ccccc1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid obtained by formal condensation of the 3-oxo group of L-topaquinone with the amino group of 2-phenylethylamine. It has the role of metabolite . Its functional parent is 2-phenylethylamine . Its functional parent is L-topaquinone . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N</smiles> is an alpha-amino acid ester that is the methyl ester of N(gamma)-nitro-L-arginine. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha-amino acid ester, a L-arginine derivative, a N-nitro compound and a methyl ester. It is a conjugate base of a N(gamma)-nitro-L-arginine methyl ester(1+).


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to an alpha-L-rhamnosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite, an antibacterial agent and an anti-inflammatory agent. It is a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol. It is a conjugate acid of an afzelin(1-).


The molecule <smiles>CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3[O-])OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)[O-])O)Cl)Cl)O)[NH2+]C</smiles> is a peptide anion that is the conjugate base of vancomycin aglycone and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a peptide anion and a phenolate anion. It is a conjugate base of a vancomycin aglycone and a vancomycin aglycone zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with margaric acid. It has a role as a mouse metabolite. It derives from a heptadecanoic acid.


The molecule <smiles>CC(=O)C(=O)[C@H](COP(=O)(O)O)O</smiles> is a monoalkyl phosphate that is pentane substituted at positions 3 and 4 by oxo groups, at position 2 by a hydroxy group and at position 1 by a phosphooxy group (the S-enantiomer). It is a monoalkyl phosphate, an alpha-diketone, a secondary alcohol and a secondary alpha-hydroxy ketone. It is a conjugate acid of a (2S)-2-hydroxy-3,4-diketopentyl phosphate(2-).


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N</smiles> is a cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour. It has a role as an oxytocic and a vasodilator agent. It is a peptide hormone and a heterodetic cyclic peptide.


The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C([C@H]3CC[C@H](C3)C2=O)SC4=CC=CC=C4)Cl</smiles> is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1S,5R)-benzobicyclon.


The molecule <smiles>CC(C)[C@@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC</smiles> is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has R configuration. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil exhibits lower calcium antagonistic activity and toxicity than racemic verapamil. It has a role as an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It is a conjugate base of a dexverapamil(1+). It is an enantiomer of a (S)-verapamil.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=NC8=C7N=C(NC8=O)N)N9C=CC(=NC9=O)N)N1C=NC2=C(N=CN=C21)N)O</smiles> is a double-stranded DNA fragment consisting of a 5'-CTGC-3' strand antiparallel to a 3'-GACG-5' strand. It contains a 5'-CTGC-3' and a 5'-GCAG-3'.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy groups of N-oleoyl-L-glutamic acid. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It is a conjugate base of a N-oleoyl-L-glutamic acid.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC4=CC(=CC=C4)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-(3-hydroxyphenyl)propanoic acid. It derives from a 3-(3-hydroxyphenyl)propanoic acid. It is a conjugate acid of a 3-(m-hydroxyphenyl)propanoyl-CoA(4-).


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C(O)=O</smiles> is A penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 2,6-dimethoxybenzoyl group. It has the role of antibacterial drug . It is a conjugate acid of methicillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> <smiles>CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> is the anionic form of ethyl eosin. It has the role of fluorochrome .  It is also related to or classified as organobromine compound  . It is also related to or classified as organic anion .


The molecule <smiles>C1=CC=C(C(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde. It has a role as a metabolite. It is a member of benzaldehydes, a beta-D-glucoside and a monosaccharide derivative. It derives from a salicylaldehyde and a salicin.


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O</smiles> is the (S)-enantiomer of naringenin. It has a role as an expectorant and a plant metabolite. It is a naringenin and a (2S)-flavan-4-one. It is a conjugate acid of a (S)-naringenin(1-). It is an enantiomer of a (R)-naringenin.


The molecule <smiles>C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F</smiles> is a member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6-(2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist and a Hedgehog signaling pathway inhibitor. It is a member of morpholines, an aminopyridine, a member of biphenyls, a member of benzamides, an aromatic ether, an organofluorine compound and a tertiary amino compound.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)CO)O)O)O)O)O)O</smiles> is a flavone C-glycoside consisting of isoscoparin having a 6-(E)-feruloylglucosyl residue attached at position 2''. It has a role as a plant metabolite. It is a flavone C-glycoside, a polyphenol, a monomethoxyflavone and a trihydroxyflavone. It derives from an isoscoparin.


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid, an alpha,beta-unsaturated monocarboxylic acid and an olefinic compound. It is a conjugate acid of a 4,4'-diaponeurosporenoate. It derives from a hydride of a 4,4'-diapolycopene.


The molecule <smiles>CCC/C=C/C=C/C=C/CCC1=CC=C(O1)O</smiles> is a member of the class of furans that is furan-2-ol in which the hydrogen at position 5 has been replaced by a undeca-3,5,7-trien-1-yl group. The configuration of the undecatrienyl double bonds is not stated. It has a role as an antifungal agent and a fungal metabolite.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as lauroyl (dodecanoyl). It is a 3-sn-phosphatidyl-L-serine and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O)O)O)O</smiles> is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyraonse residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Galp-(1->6)-beta-D-Galp.


The molecule <smiles>CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C</smiles> is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-methylbenzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control diseases caused by Basidomycetes including Rhizoctonia and Puccinia spp. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether and a benzanilide fungicide.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)O)O)O</smiles> is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.


The molecule <smiles>CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C</smiles> is a member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes and a member of phenylureas.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 7 and 4'. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of flavonols, a monosaccharide derivative, a polyphenol, a quercetin O-glucoside and a trihydroxyflavone.


The molecule <smiles>C[C@H](CC[NH3+])[C@H](C(=O)NCCCC[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is a peptide cation obtained by deprotonation of the carboxy group and protonation of the three amino groups of N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine; major species at pH 7.3. It is a conjugate acid of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine.


The molecule <smiles>CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9).


The molecule <smiles>C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C</smiles> is a triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, an acetate ester, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a secondary alcohol.


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from Ajuga bracteosa. It has a role as a plant metabolite. It is an acetate ester, a diterpenoid, a furofuran, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>C(S)(=NO)CCCCCCCCSC</smiles> <smiles>C(S)(=NO)CCCCCCCCSC</smiles> is A methyl sulfide that is nonylthiohydroximate in which one of the terminal methyl hydrogens has been replaced by a methylthio group. It is also related to or classified as thiohydroximic acid  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>C1C[NH+](CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide.


The molecule <smiles>C(/C(=C\\C=C(\\C(=O)O)/O)/C(=O)O)C(=O)O</smiles> is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid in which the double bond geometry is specified as (2E,4Z). It is a conjugate acid of a (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-).


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)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.


The molecule <smiles>CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)NC(C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4)C)CC5=CC=CC=C5)(C)C)CC(C)C)C</smiles> is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCC(=O)O</smiles> is biologically active derivative of anandamide It is a N-acylglycine and a fatty amide. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoylglycinate.


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O</smiles> is a alpha-D-GalpA-(1->4)-D-GalpA in which the anomeric hydroxy group has alpha- configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-).


The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)[C@@H](C)O)(C)O)C</smiles> is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a monosaccharide derivative, a macrolide antibiotic and an enone. It is a conjugate base of a novamethymycin(1+).


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]</smiles> is a tetracosapentaenoate that is the conjugate base of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid.


The molecule <smiles>CC(C)[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-valine, glycine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-valine, a glycine and a L-proline.


The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O)O)O)O</smiles> is the polyanion of poly(ribitol phosphate) arising from global deprotonation of phosphate OH groups in the repeating units. It is an organophosphate oxoanion and a member of poly(ribitol phosphate)s. It is a conjugate base of a poly(ribitol phosphate).


The molecule <smiles>CCCCCCCC/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-octadecadienoic acid. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,9Z)-octadecadienoyl-CoA(4-).


The molecule <smiles>C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C</smiles> is a physalin with antimalarial and antitumour activities isolated from Physalis angulata. It has a role as an antimalarial, an antineoplastic agent, an antileishmanial agent, an apoptosis inducer and an immunosuppressive agent. It is an enone, a lactone, a physalin and an epoxy steroid.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.O=[Mo+2]=O</smiles> is a molybdopterin dinucleotide in which the other nucleobase is cytosine and the coordinated molybdenum species is MoO2. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has the role of antibacterial drug . It is a conjugate acid of mezlocillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of (-)-epigallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epigallocatechin and a (+)-catechin.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of henicosanoic acid with methanol. It has a role as a plant metabolite. It derives from a henicosanoic acid.


The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.Cl</smiles> is a hydrochloride obtained by combining equimolar amounts of tropisetron and hydrogen chloride. It has a role as an anti-inflammatory agent, an antiemetic, an apoptosis inhibitor, an immunomodulator, a neuroprotective agent, a nicotinic acetylcholine receptor agonist, a serotonergic antagonist and a trypanocidal drug. It contains a tropisetron(1+).


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O</smiles> is a purine 2'-deoxyribonucleoside having guanine as the nucleobase. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from a guanosine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is tetracosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from a variety of plants, including grape seeds, evening primrose (Oenothera biennis), pitaya fruits (Hylocereus polyrhizus and Hylocereus undatus), and the flowers of Arabian jasmine (Jasminum sambac). It has a role as a plant metabolite. It is a fatty alcohol 24:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a tetracosane.


The molecule <smiles>O=C1N(C(=O)C(NCCCCC)=C1C=2C=3C(N(C2)C)=CC=CC3)C</smiles> <smiles>O=C1N(C(=O)C(NCCCCC)=C1C=2C=3C(N(C2)C)=CC=CC3)C</smiles> is IM-54. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCC(C(=O)O)O</smiles> is a long-chain fatty acid that is a derivative of myristic acid having a hydroxy substituent at C-2. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a 2-hydroxymyristate.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3O)C(O)=CC(OC)=C4OC)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3O)C(O)=CC(OC)=C4OC)CO</smiles> is Gossypetin 7,8-dimethyl ether 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](O[C@@H]([C@@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5OP(=O)(O)O)[C@H](CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)(O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO)O)(C(=O)O)OC[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)O)CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)CO)O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)CO)O)O</smiles> is a branched thirteen-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is acetylated and another is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from E. coli strain F576.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylethanolamine in which the phosphatidyl acyl groups at C-1 and C-2 are palmitoyl and oleoyl respectively. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.


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=NC8=C(N=CN=C87)N)O)OP(=O)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)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(=O)NC1=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=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=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=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=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)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)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(=O)NC1=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=C(N=CN=C21)N)O)OP(=O)(O)O)O</smiles> is an RNA fragment comprised of six cytidine, seven guanosine, seven adenosine and five uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-A-A-A-G-U-C-C-G-A-U-C-G-G-C-G-U-A-A-U-G-U-C-A. It has a role as an epitope.


The molecule <smiles>C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=C3C(=C2)C=CC(=C3O)C4=C(C5=C(C6=C(C=C5C=C4)[C@H]([C@@](CC6=O)(C)O)[C@@H](C)OC(=O)C)O)O)O)OC(=O)C</smiles> is a member of the class of bianthracenes resulting from the 7,7'-oxidative dimerisation of julichrome Q6. The major species at pH 7.3 It is a member of bianthracenes, an acetate ester, a cyclic ketone, a polyketide and a tertiary alcohol. It derives from a julichrome Q6. It is a conjugate acid of a julichrome Q6-6(1-).


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a CDP-4-dehydro-6-deoxy-D-glucose and a secondary alpha-hydroxy ketone. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).


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)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a galactotriose that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 6 have been converted to the corresponding beta-D-galactopyranosyl derivatives. It derives from a beta-D-Galp-(1->2)-beta-D-Galp and a beta-(1->6)-galactobiose.


The molecule <smiles>[C@@H]1(C(CC=C1/C=C/[C@H](CCCCC)O)=O)C/C=C\CCCC([O-])=O</smiles> <smiles>[C@@H]1(C(CC=C1/C=C/[C@H](CCCCC)O)=O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin C2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>[C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(O)=O)[H])[H])[H])[H])[H]</smiles> <smiles>[C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(O)=O)[H])[H])[H])[H])[H]</smiles> is A carbocyclic fatty acid consisting of octanoic acid which is terminally substituted by five fused cyclobutane-rings ([5]-ladderane). Ladderane fatty acids can be found in anammox bacteria. Its functional parent is octanoic acid . It is also related to or classified as saturated fatty acid , carbocyclic fatty acid , ladderane .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate.


The molecule <smiles>C1=CC(=C(C=C1C=O)O)C(=O)O</smiles> is a hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group. It is a member of phenols, an aldehyde and a monohydroxybenzoic acid. It derives from a salicylic acid.


The molecule <smiles>C(C(=O)NO)N</smiles> is a hydroxamic acid obtained by formal condensation of the carboxy group of glycine with the amino group of hydroxylamine. It has a role as an EC 1.4.4.2 [glycine dehydrogenase (aminomethyl-transferring)] inhibitor. It is a glycine derivative and a hydroxamic acid.


The molecule <smiles>C1CCC(CC1)[NH2+]C2CCCCC2.C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCCC(=O)N[C@@H](CCCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]</smiles> is an organoammonium salt where dicyclohexylammonium is the cation and alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysinate is the counterion. It has a role as a hapten.


The molecule <smiles>CCCCC[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 (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyoctanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctanoyl-CoA.


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH2+]CCC(=O)[O-])C[NH+]=C(N)N</smiles> is an amino acid zwitterion obtained from N(2)-(2-carboxyethyl)-L-arginine by the removal of a proton for both of the carboxy groups and the addition of a proton to the alpha-amino group and to the guanidyl group. It is a tautomer of a N(2)-(2-carboxyethyl)-L-arginine.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-mannose and a beta-D-galactose.


The molecule <smiles>C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(OCC#C)=O)C)F</smiles> <smiles>C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(OCC#C)=O)C)F</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of clodinafop with the hydroxy group of prop-2-yn-1-ol. It is widely used as a herbicide for the control of annual grass weeds in cereal crops. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . Its functional parent is clodinafop . Its functional parent is prop-2-yn-1-ol .  It is also related to or classified as carboxylic ester  . It is also related to or classified as propyzamide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridines , aromatic ether .


The molecule <smiles>CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCC(=O)N2)O</smiles> is the ammonium ion resulting from the protonation of the side-chain amino group of carteolol. It is a conjugate acid of a carteolol.


The molecule <smiles>C/C=C/C(=O)COC(=O)C1=C(C=C(C=C1C)O)O</smiles> is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3E)-1-hydroxypent-3-en-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 20:4 in which the the acyl group at position 1 is specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.


The molecule <smiles>C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2, 6 and 8. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.


The molecule <smiles>CC1(CC(CC(N1[O])(C)C)NC2=C(C=C(C(=C2)NCCN)[N+](=O)[O-])[N+](=O)[O-])C</smiles> is a C-nitro compound that is the 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO (PDB entry: 1BAF). It has a role as an epitope. It is an aminopiperidine, a C-nitro compound and a member of aminoxyls. It derives from a TEMPO.


The molecule <smiles>C1=C(NC(=O)NC1=O)C(=O)O</smiles> is a pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil. It is a conjugate acid of an orotate.


The molecule <smiles>[32SH2]</smiles> is the stable isotope of sulfur with relative atomic mass 31.972071. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)C[C@H]1CCC(=O)C1C/C=C\\CCO</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-(12-hydroxyjasmonyl)-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucine.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)NCCCC[NH2+]CCCNC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(coumaroyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1),N(8)-bis(coumaroyl)spermidine.


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=CC=CC=C32</smiles> is a polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.' It has a role as an environmental contaminant and a mouse metabolite. It is an ortho-fused polycyclic arene, an ortho-fused tricyclic hydrocarbon and a member of phenanthrenes.


The molecule <smiles>C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]</smiles> is a nitroarene that is fluorene substituted by a nitro group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene.


The molecule <smiles>CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C</smiles> is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha, 9alpha, 10beta and 13alpha hydrogens have been replaced by acetoxy groups. It is a prominent secondary metabolite of yew heartwood. It has a role as a metabolite. It is a taxane diterpenoid, an acetate ester and a carbotricyclic compound.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)OP(=O)([O-])[O-])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]</smiles> is the doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3. It is a conjugate acid of a kanamycin A 3'-phosphate.


The molecule <smiles>O(O)[C@@H](CCCC([O-])=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>O(O)[C@@H](CCCC([O-])=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is A hydroperoxyicosapentaenoate that is the conjugate base of (5S)-HpEPE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as hydroperoxyicosapentaenoate .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O</smiles> is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.


The molecule <smiles>C1=COC(=C1)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/C(=O)N</smiles> is a member of the class of acrylamides that is acrylamide which is substituted at positions 2 and 3 by 2-furyl and 5-nitro-2-furyl groups, respectively (the trans isomer). Formerly used as a food preservative, it was withdrawn from the market following suspicions of carcenogenicity. It is a nitrofuran antibiotic, a C-nitro compound, a primary carboxamide and a member of acrylamides.


The molecule <smiles>P(O)([O-])(=O)CC(C[NH3+])C1=CC=C(C=C1)Cl</smiles> <smiles>P(O)([O-])(=O)CC(C[NH3+])C1=CC=C(C=C1)Cl</smiles> is phaclofen zwitterion. It is also related to or classified as zwitterion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C=1(C=C(C=C(C1)Cl)C(=O)NC(C(C)=O)(C)C)Cl</smiles> <smiles>C=1(C=C(C=C(C1)Cl)C(=O)NC(C(C)=O)(C)C)Cl</smiles> is A methyl ketone resulting from the formal hydration of the ethynyl group of the herbicide propyzamide. It is a major soil metabolite of propyzamide. It has the role of xenobiotic metabolite . Its functional parent is propyzamide .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as benzamides , methyl ketone .


The molecule <smiles>CNCC(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a sarcosine.


The molecule <smiles>C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O</smiles> <smiles>C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O</smiles> is the (4R,5S)-isomer of dethiobiotin. It is a conjugate acid of (4R,5S)-dethiobiotin(1-) . It is also related to or classified as dethiobiotin  .


The molecule <smiles>OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F</smiles> <smiles>OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F</smiles> is an organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . Its functional parent is salicylic acid . Its functional parent is 1,3-difluorobenzene .  It is also related to or classified as organofluorine compound  . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>CCC/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-hexadecadienoyl-CoA.


The molecule <smiles>[C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(OC)=O)[H])[H])[H])[H])[H]</smiles> <smiles>[C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(OC)=O)[H])[H])[H])[H])[H]</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of (+)-pentacycloanammoxic acid with methanol. Its functional parent is (+)-pentacycloanammoxic acid . Its functional parent is octanoic acid .  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as carbocyclic fatty acid , ladderane .


The molecule <smiles>COC1=CC=CC=C1N</smiles> is a substituted aniline that is aniline in which the hydrogen ortho to the amino group has been replaced by a methoxy group. It is used as a chemical intermediate in the synthesis of azo pigments and dyes. It has a role as a reagent and a genotoxin. It is a monomethoxybenzene, a substituted aniline and a primary amino compound.


The molecule <smiles>CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> <smiles>CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> is the (1'R)-(-) enantiomer of abscisic acid, which does not occur naturally. It has the role of plant hormone . It is also related to or classified as 2-cis-abscisic acid  .


The molecule <smiles>CNC(=O)N</smiles> is a member of the class of ureas that is urea substituted by a methyl group at one of the nitrogen atoms.


The molecule <smiles>C#CCO</smiles> is a terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a terminal acetylenic compound, a volatile organic compound and a propynol.


The molecule <smiles>C1=C(NC=N1)CCN.OP(=O)(O)O.OP(=O)(O)O</smiles> is a phosphate salt that is the diphosphate salt of histamine. It has a role as a histamine agonist. It contains a histamine.


The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CC1=CC=C(C=C1)O</smiles> <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CC1=CC=C(C=C1)O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tyrosine. It is also related to or classified as acetamide  . It is also related to or classified as dipeptide  .


The molecule <smiles>CCC(CC(=O)C(=O)O)O</smiles> is a hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an oxo fatty acid and a hydroxy fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 4-hydroxy-2-oxohexanoate.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins D that is prosta-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin D3(1-).


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)[O-])OO)OO</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid.


The molecule <smiles>CC1=C2CC[C@@H](C(=O)N2C3=CC=CC=C13)CC4=C(NC=N4)C</smiles> is an organic heterotricyclic compound that is 8,9-dihydropyrido[1,2-a]indol-6(7H)-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 7R and a methyl group at position 10. It is a dual 5-HT3 and 5-HT4 receptors antagonist whose clinical development was terminated in phase II. It was being developed for the treatment of chemotherapy-induced emesis and irritable bowel syndrome. It has a role as an antiemetic and a serotonergic antagonist. It is a member of imidazoles and an organic heterotricyclic compound.


The molecule <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C#N)N4C[C@H]5[C@H](C4)OCCN5)F)C(=O)O</smiles> is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by cyclopropyl, fluoro, hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl and cyano groups respectively; an antibiotic used for treatment of acute otitis externa (swimmer's ear) caused by the bacteria Pseudomonas aeruginosa and Staphylococcus aureus. It has a role as an antimicrobial agent and an antibacterial drug. It is a quinolone, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a nitrile and a member of cyclopropanes.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCC/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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-).


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is flumethasone pivalate. It has the role of anti-inflammatory drug . It has the role of antipruritic drug . Its functional parent is flumethasone . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as pivalate ester  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 20-oxo steroid , fluorinated steroid .


The molecule <smiles>CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](COC(=O)/C=C/C=C\\CCC(CC)O)O)O)O)CO)OC3=C(C=C(C=C3O)O)CO)O)O</smiles> is a carbohydrate-containing antibiotic isolated from the fermentation broth of Trichothecium sp. It exhibits marked antifungal activity against the Candida species. It has a role as a metabolite and an antifungal agent. It is a member of resorcinols, a member of benzyl alcohols, a secondary alcohol, a carboxylic ester, a glycoside, a disaccharide derivative and a carbohydrate-containing antibiotic. It derives from an all-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid and a (2E,4Z)-8-hydroxydeca-2,4-dienoic acid.


The molecule <smiles>CCC(C)C1=CC=CC=C1OC(=O)NC</smiles> is a carbamate ester obtained by the formal condensation of 2-sec-butylphenol with methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, a herbicide, an insecticide and an environmental contaminant. It derives from a methylcarbamic acid and a 2-sec-butylphenol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)([O-])O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine.


The molecule <smiles>CC1=NC(=CC=C1)/C=C(/C2=CC=C(C=C2)OC)\\C(=O)O</smiles> is a monocarboxylic acid that is acrylic acid with substituents 4-methoxyphenyl at position 2 and 6-methylpyridin-2-yl at position 3. It has a role as a metabolite. It is a monocarboxylic acid, a monomethoxybenzene and a member of pyridines. It derives from an acrylic acid.


The molecule <smiles>CCN(CCCS([O-])(=O)=O)c1ccc2nc3ccc(cc3oc2c1)=[N+](C)CCC(O)=O</smiles> <smiles>CCN(CCCS([O-])(=O)=O)c1ccc2nc3ccc(cc3oc2c1)=[N+](C)CCC(O)=O</smiles> is EVOblue-30 dye. It has the role of fluorochrome . It is also related to or classified as iminium betaine .


The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2C=O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, an aldehyde, a lignan and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CL(1-). It is an enantiomer of a (-)-DCA-CL.


The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O</smiles> is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, B and D It has a role as a dye and an animal metabolite. It is a polyphenol, a tetrahydroxyanthraquinone, a tricarboxylic acid and an alpha-amino acid.


The molecule <smiles>CC[C@H](C)C(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester that is egonol-2'''-methyl butanoate in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis and Styrax obassia. It has a role as a plant metabolite. It is a member of benzodioxoles, a fatty acid ester and a member of 1-benzofurans. It derives from an egonol-2'''-methyl butanoate. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@H]([C@@H](O[C@@H]5OC4=C1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a member of the class of aflatoxins that is 8,9-dihydro-9-hydroxyaflatoxin B1 having an S-glutathionyl moiety attached at position 8. It has a role as a xenobiotic metabolite. It is an aflatoxin, a glutathione conjugate, an aromatic ether and an organic sulfide.


The molecule <smiles>C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C</smiles> is a diterpenoid derived from sclareol that is responsible for the odour of ambergris (a solid, waxy, flammable substance produced in the digestive system of sperm whales). It is an organic heterotricyclic compound and a diterpenoid.


The molecule <smiles>CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1</smiles> <smiles>CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1</smiles> is prostaglandin B2. It has the role of human metabolite . It is a conjugate acid of prostaglandin B2(1-) . It is also related to or classified as prostaglandins B  .


The molecule <smiles>CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21</smiles> is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 3-(tertbutylethynyl)allyl group. An antifungal agent administered orally (generally as the hydrochloride salt) for the treatment of skin and nail infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, a P450 inhibitor and a sterol biosynthesis inhibitor. It is a tertiary amine, an acetylenic compound, a member of naphthalenes, an enyne and an allylamine antifungal drug. It is a conjugate base of a terbinafine(1+).


The molecule <smiles>CCN(CC)CCO</smiles> is a member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups. It is a member of ethanolamines, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine. It derives from a hydride of a triethylamine.


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\\C)\\C)/C)/C</smiles> is a carotenol that is beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3' (the 3R,3'S-diastereomer). It is rarely found in diet and is believed to be formed at the macula by metabolic transformations of ingested carotenoids. It has a role as an antioxidant, a marine metabolite, a human xenobiotic metabolite and an anti-inflammatory agent. It derives from a hydride of a beta-carotene.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, all linked sequentially (1->4), to each N-acetyl-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(=O)NC(CCP(=O)(C)[O-])C(=O)[O-]</smiles> is dianion of N-acetylphosphinothricin obtained by deprotonation of carboxylic acid and phosphinate functions. It is a conjugate base of a N-acetylphosphinothricin.


The molecule <smiles>CN=C(N)N</smiles> is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a methyl group. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a uremic toxin. It is a conjugate base of a methylguanidinium.


The molecule <smiles>C(C[C@@H](C(=O)O)N)CN=C(N)N</smiles> is an L-alpha-amino acid that is the L-isomer of arginine. It has a role as a nutraceutical, a biomarker, a micronutrient, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, an arginine and a L-alpha-amino acid. It is a conjugate base of a L-argininium(1+). It is a conjugate acid of a L-argininate. It is an enantiomer of a D-arginine.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)N)O)O)O</smiles> is a galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It derives from a D-galactosamine.


The molecule <smiles>C=1(C=CC=CC1C(NCC(=O)[O-])=O)O</smiles> <smiles>C=1(C=CC=CC1C(NCC(=O)[O-])=O)O</smiles> is A monocarboxylic acid anion that is the conjugate base of salicyluric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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</smiles> is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-hexacosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/26:0)(1-).


The molecule <smiles>CC(=C)C1CCC(CC1)(C)O</smiles> is a member of the class of terpineols that is cyclohexanol carrying additional methyl and propenyl substituents at positions 1 and 4 respectively. It has a role as a plant metabolite, a volatile oil component and a fragrance. It is a terpineol and a tertiary alcohol.


The molecule <smiles>C12=CC=C(C=C1CC[C@](O2)([C@@H](C[NH2+]C[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F</smiles> <smiles>C12=CC=C(C=C1CC[C@](O2)([C@@H](C[NH2+]C[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F</smiles> is an organic cation obtained by protonation of the secondary amino function of (S,R,R,R)-nebivolol. It is a conjugate acid of (S,R,R,R)-nebivolol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C</smiles> is a member of the class of imines that is benzophenone imine carrying two dimethylamino substituents at positions 4 and 4'. The hydrochloride salt is the biological stain 'auramine O' It has a role as a fluorochrome and a histological dye. It is an imine, a tertiary amino compound and a substituted aniline. It is a conjugate base of an auramine O(1+).


The molecule <smiles>C1[C@H]([C@@H](C(=O)O1)O)O</smiles> is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3S,4R-diastereomer). It is a diol and a butan-4-olide. It is an enantiomer of a L-threonolactone.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->4)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).


The molecule <smiles>O(C(=O)[C@@H](N)CCCN=C(N)N)C(=O)[C@H](N)CCCN</smiles> <smiles>O(C(=O)[C@@H](N)CCCN=C(N)N)C(=O)[C@H](N)CCCN</smiles> is arginine ornithine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)O)C</smiles> is a withanolide that is the 20-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 20-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.


The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/[C@H](C/C=C\\C/C=C\\CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a (6S,7R,8E,10S,12Z,15Z)-19-carboxy-6,10-dihydroxynonadeca-8,12,15-trien-7-yl group. It has a role as a human xenobiotic metabolite. It is a glutathione conjugate and a fatty acid derivative. It is a conjugate acid of an 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-).


The molecule <smiles>CCCC(C(=O)O)N</smiles> is an alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group. It derives from a valeric acid.


The molecule <smiles>C(C(=O)S)N</smiles> is a monothiocarboxylic acid that is the thiolacid analogue of glycine. The parent of the class of thioglycines. It is an organosulfur compound and a member of thioglycines. It derives from an ethanethioic S-acid.


The molecule <smiles>SC[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O</smiles> <smiles>SC[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O</smiles> is A member of the class of imidazolidinones that is dethiobiotin carrying a mercapto substituent at position 9. An intermediate in the biosynthesis of biotin. It has the role of Escherichia coli metabolite . Its functional parent is (4R,5S)-dethiobiotin .  It is also related to or classified as thiol  . It is also related to or classified as monocarboxylic acid , ureas , imidazolidinone .


The molecule <smiles>CCCCCC/C=C/CO</smiles> is a medium-chain primary fatty alcohol that is (E)-non-2-ene carrying a hydroxy group at position 1. It has a role as a flavouring agent, a plant metabolite and a pheromone. It is a medium-chain primary fatty alcohol, a primary allylic alcohol and a volatile organic compound.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-octadecenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino decasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl trisaccharide units linked (1->3) and (1->6). It is an amino decasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O</smiles> is an inosine phosphate having a monophosphate group located at the 3'-position. It is an inosine phosphate and a purine ribonucleoside 3'-monophosphate.


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)C/C=C\\CCCC(=O)O)O</smiles> is an organofluorine compound that is racemic prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of its isopropyl ester prodrug, travoprost, are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. The isopropyl ester group of travoprost is hydrolysed to the biologically active free acid by esterases in the cornea. It has a role as an antiglaucoma drug, an antihypertensive agent, a prostaglandin receptor agonist, a female contraceptive drug and an abortifacient. It is a prostaglandins Falpha, a hydroxy monocarboxylic acid and a member of (trifluoromethyl)benzenes.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)N)O)O)O</smiles> is a D-glucosaminide consisting of 2-aminoglucosamine attached to 1D-myo-inositol at the 6-position via an alpha-linkage. It has a role as a mouse metabolite. It is a D-glucosaminide and a monosaccharide derivative. It derives from a myo-inositol. It is a conjugate base of a 6-(alpha-D-glucosazaniumyl)-1D-myo-inositol.


The molecule <smiles>COC1=C(C)C(\C=C\C=C\C)=C(O)C(O)=C1</smiles> <smiles>COC1=C(C)C(\C=C\C=C\C)=C(O)C(O)=C1</smiles> is A methylcatechol that is benzene substituted by hydroxy, hydroxy, (3E)-penta-1,3-dien-1-yl, methyl and methoxy groups at positions 1, 2, 3, 4 and 5, respectively. It is an iron(III)-reducing natural product isolated from the ascomycota Trichoderma harzianum. It has the role of fungal metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as methylcatechol , methoxybenzenes , olefinic compound .


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O</smiles> is a dimethoxyflavone that is the 7,4'-dimethyl ether derivative of apigenin. It has a role as a plant metabolite. It is a dimethoxyflavone and a monohydroxyflavone. It derives from an apigenin.


The molecule <smiles>CC1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O</smiles> is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a thymine. It is an enantiomer of a telbivudine.


The molecule <smiles>CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)CO)([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin B. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin B.


The molecule <smiles>CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl</smiles> is an organochlorine compound that is 2-chloroacetamide substituted by a 2-methoxyethyl and a 2,6-dimethylphenyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is an aromatic amide, an ether and an organochlorine compound.


The molecule <smiles>C1CCC(CC1)(C2=CC=CS2)N3CCCCC3</smiles> is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and thiophen-2-yl groups attached at position 1. A dissociative anaesthetic drug with halluccinogenic and stimulant effects. Its effects are similar to those of phencyclidine (PCP, an analogue with the thienyl group replaced by phenyl), but it is rather more potent. It has a role as a central nervous system stimulant, a neuroprotective agent, a hallucinogen and a NMDA receptor antagonist. It is a member of piperidines, a tertiary amino compound and a member of thiophenes.


The molecule <smiles>C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COP(=O)(O)O</smiles> is the organic phosphate that is the 5'-monophosphate of abacavir. It has a role as a metabolite. It is a member of 2,6-diaminopurines and an organic phosphate. It derives from an abacavir.


The molecule <smiles>C1C(C1CC(=O)C(O)=O)=C</smiles> <smiles>C1C(C1CC(=O)C(O)=O)=C</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by a methylenecyclopropyl group. It has the role of xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as cyclopropanes , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of the pentasaccharide beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of a ceramide in which the acyl function on nitrogen is stearoyl. It is a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer and a sialotriaosylceramide.


The molecule <smiles>C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCCCCC(=O)O</smiles> is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively. It has a role as a fluorochrome. It is a benzoxadiazole, a C-nitro compound, a secondary amino compound and an epsilon-amino acid.


The molecule <smiles>C1=CC=C(C(=C1)C2=CC=CC=C2S(=O)O)O</smiles> is an organosulfinic acid that is benzenesulfinic acid in which the hydrogen at position 2 has been replaced by a 2-hydroxyphenyl group. It is a member of hydroxybiphenyls and an organosulfinic acid. It is a conjugate acid of a 2'-hydroxybiphenyl-2-sulfinate.


The molecule <smiles>CC[C@@H](C)[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)CC(C)C)C(C)C)C)[C@H](C)C(C)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C</smiles> is a cyclodepsipeptide antibiotic, which is isolated from the filamentous fungus Aureobasidium pullulans R106 and is toxic to yeast at low concentrations (0.1-0.5 ug/ml). It has a role as an inositol phosphorylceramide synthase inhibitor. It is a cyclodepsipeptide and a peptide antibiotic.


The molecule <smiles>CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4</smiles> is a synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-leucyl and L-phenylalanyl residues joined in sequence with the C-terminus connected to the amino group of (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-1-one via an amide linkage. Used for the treatment of patients with multiple myeloma It has a role as an antineoplastic agent and a proteasome inhibitor. It is a tetrapeptide, a member of morpholines and an epoxide.


The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)OP(=O)(C3=CC=CC=C3)OC4=CC=C(C=C4)[N+](=O)[O-]</smiles> is an organic phosphonate that is phenylphosphonic acid diesterified with tropinium and 4-nitrophenol. It derives from a tropinium and a 4-nitrophenol.


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.[Cl-]</smiles> is an organic chloride salt of thiamine(1+) monophosphate. It is an organic chloride salt and a thiamine phosphate. It contains a thiamine(1+) monophosphate.


The molecule <smiles>CO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]3[C@H]([C@H]4[C@@H]([C@@]35C=C(C(=O)O5)C(=O)C6=CC(=C(C=C6)OC)O)O4)C(=CO2)C(=O)OC)CO)O)O</smiles> is an unusual iridoid monoterpenoid isolated from the leaves of Morinda citrifolia. It exhibits significant inhibition of UVB-induced Activator Protein-1 (AP-1) activity in cell cultures. It has a role as a metabolite and an AP-1 antagonist. It is an iridoid monoterpenoid, a beta-D-glucoside, a member of phenols, a gamma-lactone, an enone, an oxaspiro compound, an aromatic ether, an epoxide, an aromatic ketone and a methyl ester.


The molecule <smiles>CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C</smiles> is an abietane diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid and a primary alcohol.


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]2O)O)CO)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.


The molecule <smiles>CN1[C@@H](CCC1=O)C2=CN=CC=C2</smiles> is an N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. It has a role as a biomarker, an antidepressant, a plant metabolite and a human xenobiotic metabolite. It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones.


The molecule <smiles>C1C(=O)[C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O</smiles> is a cyclitol that is cyclohexanone which is substituted by hydroxy groups at positions 2, 3, 4, and 5, and by a hydroxymethyl group at position 5 (the 2R,3S,4S,5S stereoisomer). It is a cyclitol, an alicyclic ketone and a tertiary alcohol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide composed of 2-acetamido-4-O-sulfo-beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl, and alpha-D-mannopyranose residues coupled in sequence by (1->4) and (1->2) glycosidic bonds. It is an oligosaccharide sulfate, an amino trisaccharide and a member of acetamides.


The molecule <smiles>C1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an organyl group consisting of a D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position, bound at the 1-position. It is a subsituent group from an alpha-D-Gal-(1->4)-D-Gal.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (6Z,9Z,12Z)-octadecatrienoyl (gamma-linolenoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a gamma-linolenic acid.


The molecule <smiles>C[N@@+]1(CCC[C@H]1C2=CN=CC=C2)[O-]</smiles> is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the opposite side of the pyrrolidine ring to the pyridine substituent. The major species at pH 7.3.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O</smiles> is a 2-enoyl-CoA. It derives from a cyclohexa-1,5-diene-1-carboxylic acid and a coenzyme A. It is a conjugate acid of a cyclohexa-1,5-diene-1-carbonyl-CoA(4-).


The molecule <smiles>C1=NC2=NC(=NC(=C2N1)N)F</smiles> is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has a role as an antineoplastic agent. It is an organofluorine compound and a member of purines.


The molecule <smiles>CCCCCCCCCC/C=C/CCCCCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of gadelaidic acid, arising from deprotonation of the carboxy group. It is an unsaturated fatty acid anion, an icosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a gadelaidic acid.


The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@H]1CCCCCC)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@H]1CCCCCC)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Cinnabaramide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[O-]C(=O)CC=1N=CN(C)C1</smiles> <smiles>[O-]C(=O)CC=1N=CN(C)C1</smiles> is A monocarboxylic acid anion that is the conjugate base of 1-methyl-4-imidazoleacetic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(C)NC(=O)C1=CC=C(C=C1)CNNC</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-[(2-methylhydrazino)methyl]benzoic acid with the amino group of isopropylamine. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It is a member of hydrazines and a member of benzamides. It is a conjugate base of a procarbazine(1+).


The molecule <smiles>CC[C@H](C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=C(O2)C(C)(C)O</smiles> is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)[O-]</smiles> is a diterpene glycoside, a beta-D-glucoside, a bridged compound, an ent-kaurane diterpenoid and a tetracyclic diterpenoid. It has a role as a sweetening agent.


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])CC(=O)[O-]</smiles> is conjugate base of L-2-aminoadipic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-2-aminoadipic acid. It is a conjugate acid of a L-2-aminoadipate(2-).


The molecule <smiles>CC(C)C[C@@H](C(=O)N)N</smiles> is an amino acid amide that is L-leucine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-leucine derivative.


The molecule <smiles>CC1=C([C@]2(CCC(=O)C([C@@H]2CC1=O)(C)C)C)CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.


The molecule <smiles>CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)NC(=O)C)I</smiles> is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid.


The molecule <smiles>C=1C=C(C=CC1C(C(=O)[O-])C)CC(C)C</smiles> <smiles>C=1C=C(C=CC1C(C(=O)[O-])C)CC(C)C</smiles> is A monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)N</smiles> is a tripeptide composed of L-phenylalanine and two L-tryptophan units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tryptophan.


The molecule <smiles>CCCCCCCCCCCCCCI</smiles> is an organoiodine compound that is tetradecane substituted by an iodo group at position 1. It has a role as a metabolite.


The molecule <smiles>C1=C(NC=[NH+]1)CC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid cation. It is a conjugate base of a histidinium(2+). It is a conjugate acid of a histidine.


The molecule <smiles>CCOC(=O)CC1=CC(=CC(=C1)OCC2=CC=CC=C2)C3=CC=C(C=C3)C(F)(F)F</smiles> is a biphenylyl carboxylate ester, a member of (trifluoromethyl)benzenes, a benzyl ether and an ethyl ester. It contains a benzyloxy group.


The molecule <smiles>CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2</smiles> is an ethylenediamine derivative that is ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-methoxybenzyl and a pyridin-2-yl group. It has a role as a H1-receptor antagonist. It is an ethylenediamine derivative and an aromatic ether.


The molecule <smiles>CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCCCCCCCC)O)C</smiles> is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted to the corresponding decanoate esters. A Trpv4-specific ligand. It has a role as a TRPV4 agonist. It is a phorbol ester, a decanoate ester, a tertiary alpha-hydroxy ketone, a diester and a primary allylic alcohol.


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-threonine. It derives from a L-tryptophan and a L-threonine.


The molecule <smiles>CCCCCCC[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C)C</smiles> is an emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.


The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CC1=CNC=2C1=CC=CC2</smiles> <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)CC1=CNC=2C1=CC=CC2</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tryptophan. It is also related to or classified as acetamide  . It is also related to or classified as dipeptide  .


The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.O.O.O.Cl</smiles> is the trihydrate of morphine hydrochloride. It has a role as an opioid analgesic, an antitussive and an antidiarrhoeal drug. It contains a morphine hydrochloride.


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)C=3OC4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)C=3OC4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C</smiles> is Luteolin 3'-methyl ether 7-glucuronide-4'-rhamnoside. It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N</smiles> is a derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring. It has a role as a hapten, an antihypertensive agent, an alpha-adrenergic agonist, a peripheral nervous system drug and a sympatholytic agent. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an beta-D-glucoside in which the anomeric hydrogen of beta-D-glucopyranose is substituted by an octyl group. It has a role as a plant metabolite.


The molecule <smiles>CC(=O)[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 a 20-oxo steroid that is pregnenolone carrying an additional hydroxy substituent at the 7alpha-position. It has a role as a rat metabolite, a marine metabolite, a nootropic agent and a dopaminergic agent. It is a 20-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, a C21-steroid and a 7alpha-hydroxy steroid. It derives from a pregnenolone.


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (19R)-19-hydroxyicosanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (19R)-19-hydroxyicosanoic acid.


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O</smiles> is gibberellin A3 O-beta-D-glucoside. Its functional parent is gibberellin A3 . It is a conjugate acid of gibberellin A3 O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>CC(=C)C(=O)OCC1CO1</smiles> is an enoate ester obtained by formal condensation of the carboxy group of methacrylic acid with the hydroxy group of glycidol. It is an enoate ester and an epoxide. It derives from a methacrylic acid and a glycidol.


The molecule <smiles>CCCCCCCC(C)O</smiles> is a secondary alcohol that is nonane substituted by a hydroxy group at position 2. It has a role as a volatile oil component, a pheromone and a plant metabolite. It derives from a hydride of a nonane.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at C-1 and C-2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid.


The molecule <smiles>C([C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O)O</smiles> is a galactonic acid compound having L-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a L-galactonate. It is an enantiomer of a D-galactonic acid.


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)CO)CO)O)O)O)O)O</smiles> is a linear amino pentasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->4)-, (1->3)- and (1->4)-linkages. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(=O)C1=CC(=C(C(=C1)OC)OC(=O)C)OC</smiles> is a phenyl acetate obtained by the formal condensation of the phenolic group of acetosyringone with acetic acid. It is a member of acetophenones, a dimethoxybenzene and a member of phenyl acetates. It derives from an acetosyringone.


The molecule <smiles>C1C(C2=CC=CC=C2CN1C(=N)N)O</smiles> is an isoquinoline that is 3,4-dihydroisoquinoline bearing amidino and hydroxy substituent at positions 2 and 4 respectively. It has a role as a metabolite. It is a carboxamidine, a member of isoquinolines and a secondary alcohol.


The molecule <smiles>CC/C=C\\C[C@@H]1[C@H](CCC1=O)CC(=O)O</smiles> is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has a role as a plant metabolite and a member of jasmonates. It is a conjugate acid of a jasmonate(1-). It is an enantiomer of a (+)-jasmonic acid.


The molecule <smiles>CCC(=O)O[C@@H]1[C@H](OC([C@@H]1O)O)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)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-butanoyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-).


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCC)O</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as octanoyl. It derives from an octanoic acid. It is a conjugate acid of a N-octanoylsphingosine 1-phosphate(2-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate.


The molecule <smiles>CC(C)N=C=NC(C)C</smiles> is a carbodiimide compound having an isopropyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent.