The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC4=CC=C(C=C4)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC4=CC=C(C=C4)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 4-hydroxyphenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is phenylacetyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@@]12CC[C@@H](CC1)C(C)(C)O2</smiles> <smiles>C[C@@]12CC[C@@H](CC1)C(C)(C)O2</smiles> is 1,8-cineole. It has the role of flavouring agent . It is also related to or classified as cineole .


The molecule <smiles>C1=C(C=C2C(=C1O)C(=O)/C(=C/C3=CC(=C(C(=C3O)Br)O)Br)/O2)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2', 4, 4' and 6' and bromo groups at positions 3' and 5' respectively. It is a hydroxyaurone and a dibromobenzene. It derives from an aurone.


The molecule <smiles>COc1ccc2c(c1)occ(-c1ccccc1)c2=O</smiles> <smiles>COc1ccc2c(c1)occ(-c1ccccc1)c2=O</smiles> is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 7. It is also related to or classified as 7-methoxyisoflavones  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N.[Mg+2]</smiles> is an organophosphate oxoanion that is MgADP which has lost the proton attached to the diphosphate moiety. It contains a magnesium(2+). It is a conjugate base of a MgADP.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 all-cis-icosa-8,11,14-trienoic acid. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>CSCC[C@H](N)C(O)=O</smiles> <smiles>CSCC[C@H](N)C(O)=O</smiles> is the L-enantiomer of methionine. It has the role of micronutrient . It has the role of nutraceutical . It has the role of antidote to paracetamol poisoning . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of L-methioninate . It is also related to or classified as methionine  .  It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as aspartate family amino acid , proteinogenic amino acid .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2-methylpentadecenoyl-CoA in which the double bond is located at position 2 (geochemistry not specified). It is a 2-methylpentadecenoyl-CoA, an alk-2-enoyl-CoA and a monounsaturated fatty acyl-CoA.


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O</smiles> is the glycosyloxyflavone resulting from the condensation of the hydroxy group at position 7 of luteolin with the 1 position of 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid. It is a trihydroxyflavone, a glycosyloxyflavone, a dicarboxylic acid, a disaccharide derivative and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)].


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[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)COC(=O)C)O)NC(=O)C)O)C)O)O)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of an acetyl group to 50% of the O-6 positions of the GlcNAc residue. The structure provided is representative of that in Shigella flexneri serotype 2a and shows the repeating unit containing the acetyl group on the GlcNAc residue. It has a role as an antigen.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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 (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-).


The molecule <smiles>C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]</smiles> is a pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl trinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explosive known as Semtex. It has a role as an explosive and a vasodilator agent.


The molecule <smiles>Nc1c(O)c2ccc(O)cc2oc1=O</smiles> <smiles>Nc1c(O)c2ccc(O)cc2oc1=O</smiles> is A hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3. It has the role of metabolite . It is a conjugate acid of 3-amino-4,7-dihydroxycoumarin(1-) . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC</smiles> is N-docosanoyl-3-ketodihydrosphingosine. Its functional parent is behenate . It is also related to or classified as N-acyl-3-ketodihydrosphingosine  .


The molecule <smiles>C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)C</smiles> is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of (S)-glaucine. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-glaucine.


The molecule <smiles>[H]C(CNc1ncnc2[nH]cnc12)=C(C)CO</smiles> <smiles>[H]C(CNc1ncnc2[nH]cnc12)=C(C)CO</smiles> is zeatin. It has the role of cytokinin . It is also related to or classified as 6-isopentenylaminopurine .


The molecule <smiles>C(CCCCCCCCCC)CCCCC(OC(C)(C)C)=O</smiles> <smiles>C(CCCCCCCCCC)CCCCC(OC(C)(C)C)=O</smiles> is A hexadecanoate ester in which the carboxy hydrogen of hexadecanoic acid has been replaced by a tert-butyl group. It is also related to or classified as tert-butyl ester  . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component. It has a role as a human metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a glycochenodeoxycholate.


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-glucose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>NC(CC1=C[NH+]c2ccccc12)C(O)=O</smiles> <smiles>NC(CC1=C[NH+]c2ccccc12)C(O)=O</smiles> is tryptophanyl radical cation. Its functional parent is tryptophan . It is a conjugate acid of tryptophanyl radical . It is also related to or classified as alpha-amino-acid radical cation .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(NC2=O)N)N</smiles> is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-hydroxy substituent. It is an aminopyrimidine and a hydroxypyrimidine. It derives from a trimethoprim.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O</smiles> is an amino nonasaccharide consisting of nine (1->6)-linked N-acetyl-beta-D-glucosamine residues; a synthetic oligosaccharide version of poly(N-acetyl-beta-D-glucosamine) (PNAG). It contains a N-acetyl-beta-D-glucosaminyl group and a [6)-beta-D-GlcpNAc-(1->] residue.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC2=C(C=C1C(=O)CCC(=O)O)[C@H](CC2(C)C)C(C)C</smiles> is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid.


The molecule <smiles>P(OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)(O)(=O)O</smiles> <smiles>P(OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)(O)(=O)O</smiles> is A disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and an alpha-D-mannopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-mannose . Its functional parent is alpha-D-mannose 6-phosphate . It is also related to or classified as disaccharide phosphate , glycosylmannose derivative .


The molecule <smiles>C=1(C(=CC=CC1)N)C=2C(=C(C=CC2)O)O</smiles> <smiles>C=1(C(=CC=CC1)N)C=2C(=C(C=CC2)O)O</smiles> is 2'-aminobiphenyl-2,3-diol. It has the role of mouse metabolite . Its functional parent is biphenyl-2,3-diol . It is also related to or classified as aminobiphenyl .


The molecule <smiles>CCCCCCCCCCCCC/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 hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadec-2-enoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a hexadecenoyl-CoA and an 11,12-saturated fatty acyl-CoA.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N</smiles> is a naphthodithiin that is 5,10-dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiin which is substituted by nitrile groups at positions 2 and 3. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a naphthodithiin, a dinitrile and a member of p-quinones.


The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)O</smiles> is a tetracenomycin that is 1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a member of tetracenequinones, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin D3(1-).


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid bearing an additional 15-hydroxy substituent. It has a role as a mouse metabolite. It is a HEPE and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as fatty acid anion 20:0  . It is also related to or classified as 2-saturated fatty acid anion  .


The molecule <smiles>[H]O[Br](=O)(=O)=O</smiles> <smiles>[H]O[Br](=O)(=O)=O</smiles> is perbromic acid. It is a conjugate acid of perbromate . It is also related to or classified as bromine oxoacid .


The molecule <smiles>CS(=O)CCCCCCCCN</smiles> is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a primary amino compound and a sulfoxide.


The molecule <smiles>C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H]</smiles> <smiles>C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H]</smiles> is A tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequenceby peptide linkages. It is an inhibitor of the calpains, a family of calcium-activated proteases which promote cell death. It has the role of serine protease inhibitor . It has the role of cathepsin B inhibitor . It has the role of EC 3.4.21.4 (trypsin) inhibitor . It has the role of bacterial metabolite . It has the role of calpain inhibitor . It is also related to or classified as aldehyde  . It is also related to or classified as tripeptide  .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O</smiles> is the carbohydrate acid derivative anion that is the conjugate base of baicalin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a baicalin.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z)-tetracosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z)-tetracosadienoyl-CoA.


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


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)O</smiles> is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-beta-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>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 an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9Z)-octadecadienoyl-CoA.


The molecule <smiles>CC1=CC2=C(C(C)=C1Cl)N(CC(=O)O)C(CO2)=O</smiles> <smiles>CC1=CC2=C(C(C)=C1Cl)N(CC(=O)O)C(CO2)=O</smiles> is 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid. It has the role of EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(NC(=O)CC[C@@H](C(=O)[O-])[NH3+])[O-])O)O</smiles> is major microspecies at pH 7.3 It is an organophosphate oxoanion, an organic phosphoramidate anion and an alpha-amino-acid anion. It derives from a CDP(3-) and a L-glutamine zwitterion.


The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCC</smiles> <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCC</smiles> is N-icosanoyl-3-ketodihydrosphingosine. Its functional parent is icosanoate . It is also related to or classified as N-acyl-3-ketodihydrosphingosine  .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](CO)N</smiles> is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is a member of amphetamines, an amino alcohol, a primary amino compound and a primary alcohol.


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=O)O2)O</smiles> is a hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of a 4-hydroxycoumarin(1-).


The molecule <smiles>C(CCCCCC(CCC)C)CCCCC(O)=O</smiles> <smiles>C(CCCCCC(CCC)C)CCCCC(O)=O</smiles> is A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 12. It has the role of marine metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>C(CCCCC(CC(=O)[O-])O)CCCCO</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 3,12-dihydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a medium-chain fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3,12-dihydroxylauric acid.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOP(=O)(O)OCC</smiles> is a dialkyl phosphate having ethyl as the alkyl group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a diethylphosphate(1-).


The molecule <smiles>C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O</smiles> is an aminobenzoic acid that is the N-phenyl derivative of anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs. It has a role as a membrane transport modulator. It is a secondary amino compound and an aminobenzoic acid. It derives from an anthranilic acid.


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)[O-])C(=O)N)[NH+](C)C)O</smiles> is an organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of a tetracycline and a tetracycline zwitterion.


The molecule <smiles>COc1c2OCOc2cc2[nH]c3ccccc3c(=O)c12</smiles> <smiles>COc1c2OCOc2cc2[nH]c3ccccc3c(=O)c12</smiles> is Evoxanthidine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>COc1c(OCC=C(C)C)cc2n(C)c3ccccc3c(=O)c2c1O</smiles> <smiles>COc1c(OCC=C(C)C)cc2n(C)c3ccccc3c(=O)c2c1O</smiles> is Evoprenine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C</smiles> is a member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indazoles, a member of pyrimidines, a member of morpholines, a member of cyclopropanes, an aromatic ether and a tertiary amino compound.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)CC(=O)O)N</smiles> is a 3-oxo monocarboxylic acid that is benzoylacetic acid substituted at position 2 on the benzene ring by an amino group. It has a role as a bacterial metabolite. It is a 3-oxo monocarboxylic acid and a substituted aniline. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 2-aminobenzoylacetate.


The molecule <smiles>CC(C)CC(O)=O</smiles> <smiles>CC(C)CC(O)=O</smiles> is A C5, branched-chain saturated fatty acid. It has the role of mammalian metabolite . It has the role of plant metabolite . It is a conjugate acid of isovalerate .  It is also related to or classified as short-chain fatty acid  . It is also related to or classified as methylbutyric acid , branched-chain saturated fatty acid .


The molecule <smiles>OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has the role of fundamental metabolite . It is a conjugate acid of citrate(4-) . It is also related to or classified as citrate anion , tricarboxylic acid trianion .


The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 10-formyltetrahydrofolate(2-).


The molecule <smiles>C[C@H]1C[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 the 6alpha-stereoisomer of 6-methylprednisolone. It has a role as an anti-inflammatory drug, a neuroprotective agent, an antiemetic, an adrenergic agent, a xenobiotic and an environmental contaminant. It is a 6-methylprednisolone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dinitrotoluene that is toluene in which the hydrogens at positions 2 and 3 have been replaced by nitro groups. It has a role as an explosive.


The molecule <smiles>C1CSC2=N[C@H](CN21)C3=CC=CC=C3</smiles> is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine. It has a role as an antinematodal drug, an antirheumatic drug, an immunomodulator, an immunological adjuvant and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an enantiomer of a dexamisole.


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-galactopyranoside having a methyl substituent at the anomeric position. It is a beta-D-galactoside, a monosaccharide derivative and a methyl D-galactoside.


The molecule <smiles>COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a methyl ester, a tertiary alcohol, a member of catechols, a cinnamate ester and a secondary alcohol. It derives from a 3,5-di-O-caffeoyl quinic acid.


The molecule <smiles>C1[C@H]2C3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C(=O)N2[C@@H]6[C@]1(C7=CC=CC=C7N6)O</smiles> is a member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is a member of asperlicins, an organic heteroheptacyclic compound, an aminal and a tertiary alcohol.


The molecule <smiles>C(CCl)OP(=O)(OCCCl)OCCCl</smiles> is a trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is a trialkyl phosphate and an organochlorine compound.


The molecule <smiles>C(C(=O)O)(F)F</smiles> is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid. It is a conjugate acid of a difluoroacetate.


The molecule <smiles>O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCCCCC)C(=O)O)CCCCCCCC</smiles> <smiles>O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCCCCC)C(=O)O)CCCCCCCC</smiles> is Rubratoxin acid E. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(NC2=O)C)O</smiles> is a member of the class of pyranopyrroles with formula C17H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.


The molecule <smiles>C(C(=O)C(=O)O)OP(=O)(O)O</smiles> is a carboxyalkyl phosphate that is pyruvic acid substituted at position 3 by a 3-phosphonooxy group. It derives from a pyruvic acid. It is a conjugate acid of a 3-phosphonatooxypyruvate(3-).


The molecule <smiles>C1(=CC=CC=C1C(=O)OCCCCCC)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OCCCCCC)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol. Its functional parent is hexan-1-ol . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(O)c1O</smiles> <smiles>COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(O)c1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxyferulic acid. Its functional parent is 5-hydroxyferulic acid . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\O)/C3=CSC(=N3)N)SC1)C(=O)O</smiles> is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime.


The molecule <smiles>C1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)OC1</smiles> is a polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heterotricyclic compound.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H]([C@@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)CO)CO</smiles> is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of methoxybenzenes, a member of phenols and a primary alcohol.


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O</smiles> is CDP-4-dehydro-3,6-dideoxy-D-glucose. Its functional parent is CDP-D-glucose . It is a conjugate acid of CDP-4-dehydro-3,6-dideoxy-D-glucose(2-) . It is also related to or classified as CDP-sugar  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O</smiles> is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 6-position. It has a role as a human metabolite and a mouse metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 6-oxoprostaglandin F1alpha(1-).


The molecule <smiles>CC1=C(C(CCC1)(C)C)CC/C(=C/C=C/C(=C/CO)/C)/C</smiles> is a retinoid obtained by formal hydrogenation across the 7,8-double bond of all-trans-retinol It has a role as a marine xenobiotic metabolite. It is a retinoid and a primary alcohol.


The molecule <smiles>Cc1cc(C2CCCCC2)n(O)c(=O)c1</smiles> <smiles>Cc1cc(C2CCCCC2)n(O)c(=O)c1</smiles> is A cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, respectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has the role of antibacterial agent . It has the role of antiseborrheic . It is also related to or classified as hydroxypyridone antifungal drug , cyclic hydroxamic acid , pyridone .


The molecule <smiles>C(=C/C(=O)O)\\C=C\\C(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a trans,trans-muconic acid. It is a conjugate acid of a trans,trans-muconate.


The molecule <smiles>Oc1nc(O)nc(NC2CC2)n1</smiles> <smiles>Oc1nc(O)nc(NC2CC2)n1</smiles> is A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent. It has the role of mouse metabolite . Its functional parent is ammelide . It is also related to or classified as monoamino-1,3,5-triazine , dihydroxy-1,3,5-triazine .


The molecule <smiles>CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C3)C=C(O4)C(C)(C)OC)O</smiles> is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10, 2-methoxypropan-2-yl group at position 2 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a polyphenol, a cyclic ketone and an organic heterotetracyclic compound.


The molecule <smiles>CC(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. It has a role as a Daphnia magna metabolite and an algal metabolite. It derives from a propionic acid. It is a conjugate acid of a lactate.


The molecule <smiles>CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is aklavinone. It has the role of antineoplastic agent . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as anthracycline  . It is also related to or classified as tetracenequinones .


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O</smiles> is an enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration. It has a role as a hypoglycemic agent, a plant metabolite and a phytoestrogen.


The molecule <smiles>CN1CCC[C@H]1C2=C[N+](=CC=C2)[O-]</smiles> is a member of the class of pyridine N-oxides obtained by oxidation of the pyridine nitrogen of (S)-nicotine. It is a member of pyridine N-oxides and a N-alkylpyrrolidine. It derives from a (S)-nicotine.


The molecule <smiles>CCOC(=O)CCC=O</smiles> is a carboxylic ester obtained by the formal condensation of the carboxy group of succinic semialdehyde with ethanol. It has a role as a metabolite. It is an aldehyde and a carboxylic ester. It derives from a succinic semialdehyde and an ethanol.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. It derives from an oleic acid.


The molecule <smiles>C(C(C(C(C(=N)CO)O)O)O)O</smiles> is a ketimine consisting of hexane carring five hydroxy substituents at positions 1, 2, 3, 4 and 6 as well as the imino group at position 5. It is a ketimine and a pentol. It derives from a hydride of a hexane.


The molecule <smiles>CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O</smiles> is N-acetyl-D-galactosaminate. Its functional parent is D-galactonate . It is also related to or classified as galactonates .


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O</smiles> is A CDP-sugar in which the sugar component is 3,6-dideoxy-D-mannose. It is a conjugate acid of CDP-3,6-dideoxy-D-mannose(2-) . It is also related to or classified as CDP-sugar  .


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


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of leucine. It has a role as a human metabolite. It derives from a glutamic acid and a leucine. It is a conjugate acid of a gamma-Glu-Leu(1-).


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 a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (S)-3-hydroxyoctanoic acid and an octanoyl-CoA. It is a conjugate acid of a (S)-3-hydroxyoctanoyl-CoA(4-).


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxo-(17Z)-hexacosenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-)  .


The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])[C@@H](C)O.[Na+].[Na+].[Na+].[Na+].[Na+]</smiles> is colistin A in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a polymyxin and a peptide antibiotic. It contains a colistimethate A(5-). It derives from a colistin A.


The molecule <smiles>CC(C)[NH2+]CC(C1=CC=C(C=C1)NS(=O)(=O)C)O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol. It is a conjugate acid of a sotalol.


The molecule <smiles>O1[C@@]23[C@@]1(C(O[C@]2([C@@]4(O[C@@]4(C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]5([C@@]([C@@H]3OC(=O)C)([C@H](OC(=O)C[C@@H]5OC(=O)C)C)[H])C)C)[H])[H])=O)C</smiles> <smiles>O1[C@@]23[C@@]1(C(O[C@]2([C@@]4(O[C@@]4(C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]5([C@@]([C@@H]3OC(=O)C)([C@H](OC(=O)C[C@@H]5OC(=O)C)C)[H])C)C)[H])[H])=O)C</smiles> is briaexcavatin A. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(C)(CCC1=C2C(=C(C=C1)O)C(=O)C3=C(C4=C(C=C3O2)O[C@@H]5[C@]4(C=CO5)O)O)O</smiles> is an organic heteropentacyclic compound isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an organic heteropentacyclic compound, an oxacycle, a cyclic ketone and a polyphenol.


The molecule <smiles>O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1</smiles> <smiles>O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1</smiles> is A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups. It has the role of alkylating agent . It has the role of antineoplastic agent . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as aziridines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,18R)-18-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,18R)-18-hydroxynonadec-2-enoic acid. It is a conjugate acid of an ascr#33(1-).


The molecule <smiles>O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@]([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)C[C@@](CC4)(C(C5)=C)[H])[H]</smiles> <smiles>O1[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@]([C@@H](O)C=C3)(C1=O)C)[H])C(O)=O)C[C@@](CC4)(C(C5)=C)[H])[H]</smiles> is Gibberellin A4&A7. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C(O)P(=O)(O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of hydroxymethylphosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is a conjugate base of a hydroxymethylphosphonic acid.


The molecule <smiles>CCCC(=O)C1=C([C@@H](OC1=O)CC(=O)O)O</smiles> is a tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer). It has a role as an Aspergillus metabolite and a Penicillium metabolite. It is a butenolide, a carboxylic acid, an enol, a ketone and a tetronic acid derivative.


The molecule <smiles>ClC1=CC=C(C2=CC=C(C(=O)C[C@H](CSC3=CC=CC=C3)C(O)=O)C=C2)C=C1</smiles> <smiles>ClC1=CC=C(C2=CC=C(C(=O)C[C@H](CSC3=CC=CC=C3)C(O)=O)C=C2)C=C1</smiles> is Tanomastat.  It is also related to or classified as organochlorine compound  . It is also related to or classified as biphenyls .


The molecule <smiles>CC1=NC=C(C(=C1O)C[NH2+][C@H](C)C(=O)[O-])COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-D-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-D-alanine.


The molecule <smiles>CCCCC/C=C\\CC(C(C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a DHET obtained by formal dihydroxylation across the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,16R)-16-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,16R)-16-hydroxyheptadec-2-enoic acid. It is a conjugate acid of an ascr#29(1-).


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


The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)O)C4=CNC5=CC=CC=C54</smiles> is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 and 5 by indol-3-yl groups. It has a role as a bacterial metabolite. It is a monocarboxylic acid, a member of indoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protodeoxyviolaceinate.


The molecule <smiles>CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4OC(=O)CC)C</smiles> is a steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3beta and 17beta hydroxy groups of bolandiol. It is a diester, an anabolic androgenic steroid and a steroid ester. It derives from a bolandiol.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]([C@H](CO)O)[C@@H](COP(=O)(O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.


The molecule <smiles>CC1=C(SC2=NC=NC(=C12)N[C@@H]3CCN(C3)CC4=CC=CC=C4)C</smiles> is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has R configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (S)-Fasnall.


The molecule <smiles>CC(=CCC1=C2C(=CC=C1)NC=C2C[C@H]3C(=O)/C(=C(\\C)/[O-])/C(=O)N3)C</smiles> is conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione.


The molecule <smiles>C1=C(C(=C(N1)C[NH3+])CC(=O)[O-])CCC(=O)[O-]</smiles> is conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a porphobilinogen.


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCC/C=C/CO)C(=O)O)CCCCCCCC</smiles> <smiles>O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCC/C=C/CO)C(=O)O)CCCCCCCC</smiles> is Rubratoxin acid C. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)N</smiles> is a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. It is a C-nitro compound, a lysine derivative and a non-proteinogenic alpha-amino acid. It contains a 4-aminobutyl group. It derives from a lysine.


The molecule <smiles>C=1C=C(C(OC2CCCCC2)=O)C(C(O)=O)=CC1</smiles> <smiles>C=1C=C(C(OC2CCCCC2)=O)C(C(O)=O)=CC1</smiles> is A phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with cyclohexanol. It is a metabolite of the commonly used plasticiser dicyclohexyl phthalate. It has the role of xenobiotic metabolite . Its functional parent is cyclohexanol . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O</smiles> is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 4-5 double bond has undergone formal hydrogenation to give the corresponding 5beta- steroid. It is a 21-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a triol, a secondary alcohol, a diketone, a 20-oxo steroid and a tertiary alpha-hydroxy ketone.


The molecule <smiles>OC(C(O)=O)c1ccc(O)cc1</smiles> <smiles>OC(C(O)=O)c1ccc(O)cc1</smiles> is A 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4. It has the role of metabolite . Its functional parent is mandelic acid . It is a conjugate acid of 4-hydroxymandelate . It is also related to or classified as phenols  . It is also related to or classified as 2-hydroxy carboxylic acid  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](CCCCCCCCCCCCC/C=C\CCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](CCCCCCCCCCCCC/C=C\CCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (R,Z)-3-hydroxyhexacos-17-enoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain (R)-3-hydroxyacyl-CoA(4-)  .


The molecule <smiles>C([C@@H](C(=O)O)[NH3+])O</smiles> is a serinium that is the conjugate acid of L-serine, obtained by protonation of the amino group. It is a conjugate acid of a L-serine. It is an enantiomer of a D-serinium.


The molecule <smiles>C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O</smiles> is an organoarsonic acid where the organyl group is 4-hydroxy-3-nitrophenyl. It has a role as a coccidiostat, an antibacterial drug, an agrochemical and an animal growth promotant. It is an organoarsonic acid and a member of 2-nitrophenols. It derives from a phenylarsonic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a mannosylinositol phosphorylceramide having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(d20:0/26:0)(1-).


The molecule <smiles>C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3 It is a tetrahydrofolate and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydrofolic acid.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)OC)O</smiles> is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a trisaccharide derivative, an enone, an aromatic ether, an enol and a glycoside. It derives from a curcumin.


The molecule <smiles>C([C@@H](C(=O)O)O)S</smiles> is a (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position. It has a role as a mouse metabolite. It is a (2R)-2-hydroxy monocarboxylic acid and a thiol. It is a conjugate acid of a 3-mercaptolactate.


The molecule <smiles>C1C(=O)C2=C(C=C(C=C2O[C@]1(C3=CC=C(C=C3)O)O)O)O</smiles> is a 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one that has (R) configuration. It has a role as a plant metabolite. It derives from a (R)-naringenin. It is an enantiomer of a (2S)-2-hydroxynaringenin.


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)O)O)O)O)O)O</smiles> is alpha-D-Manp-(1->6)-D-Manp in which the anomeric configuration at the reducing end is beta. It has a role as an epitope.


The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CCCC5(C)C)C)O)C)O)C=O)C(C)(C)O</smiles> is a hopanoid that is hopan-27-al substituted by hydroxy groups at positions 6, 11 and 22 (the 6beta,11alpha-stereoisomer). It has been isolated from Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a triol, an aldehyde and a pentacyclic triterpenoid.


The molecule <smiles>CN[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CN[C@@H](CCC(O)=O)C(O)=O</smiles> is A N-methyl-L-alpha-amino acid with L-glutamic acid as the amino acid component. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of N-methyl-L-glutamate(1-) . It is also related to or classified as methyl-L-glutamic acid , N-methyl-L-alpha-amino acid .


The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CCO[C@H]5O4)O</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>CCCC[C@H](/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 16-HETE in which the chiral centre at position 16 has R-configuration. It has a role as a mouse metabolite. It is a conjugate acid of a 16(R)-HETE(1-). It is an enantiomer of a 16(S)-HETE.


The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tripeptide composed of one L-threonine and two L-proline units joined by peptide linkages. Its functional parent is L-threonine . Its functional parent is L-proline . It is also related to or classified as tripeptide  .


The molecule <smiles>CC1=CC2=C(C=C1N)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is a benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by an amino group. It is a benzopteridine, an aromatic amine, a tetrol and a primary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-amino-8-demethylriboflavin(1-).


The molecule <smiles>CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)C2=C(C=C(C=C2)O)O)C</smiles> is a member of the class of chalcones that is isolated from the stem of Erythrina abyssinica. It has a role as a plant metabolite. It is a polyphenol, a member of chalcones and a member of resorcinols.


The molecule <smiles>O(C1=C(C(O)=C(COC)C(=C1)CO)C/C=C(/C/C=C/C(O)(C)C)\C)C</smiles> <smiles>O(C1=C(C(O)=C(COC)C(=C1)CO)C/C=C(/C/C=C/C(O)(C)C)\C)C</smiles> is Hericenol C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted by a hydroxy group at positions 12. It has a role as an antineoplastic agent, an antibacterial agent, a protective agent and a plant metabolite. It is an abietane diterpenoid, a member of phenols, a carbotricyclic compound and a meroterpenoid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is the beta-anomer of D-glucose 1-phosphate. It derives from a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 1-phosphate(2-).


The molecule <smiles>C[C@@H](C1=CC=CC=C1)[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the benzyl hydrogens is replaced by a methyl group (the 3S-stereoisomer). It derives from a L-phenylalanine. It is a tautomer of a (2S,3S)-beta-methylphenylalanine zwitterion.


The molecule <smiles>CC(C)[C@H](C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl</smiles> is the (2R) diastereomers of fluvalinate. A synthetic pyrethroid insecticide, it is used to control varroa mites in honey bee colonies. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide.


The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)N)C(=O)O)CO)[C@@H](C)O)CC8=CC=CC=C8)O</smiles> is a heterodetic cyclic peptide consisting of somatostatin in which the amino terminus has been acylated by the fourteen membered peptide Ser-Ala-Asn-Ser-Asn-Pro-Ala-Met-Ala-Pro-Arg-Glu-Arg-Lys. It has a role as a fungal metabolite, a rat metabolite and a mouse metabolite. It is a heterodetic cyclic peptide and a peptide hormone. It derives from a somatostatin.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(O)=CC4O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(O)=CC4O)CO</smiles> is Sophoricoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[SeH2]</smiles> is a selenium hydride and a mononuclear parent hydride. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a selenonium. It is a conjugate acid of a selanide.


The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)[O-])Cl)Cl</smiles> is a phenolate anion that is the conjugate base of 2,3,5,6-tetrachlorophenol, arising from deprotonation of the acidic phenol function. It is a conjugate base of a 2,3,5,6-tetrachlorophenol.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O</smiles> is a xyloside that is beta-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It derives from a 4-nitrophenol.


The molecule <smiles>C1(=CC=CC=C1C(=O)OCC(CC)CCC(C)=O)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OCC(CC)CCC(C)=O)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-ethyl-5-oxohexan-1-ol. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as phthalic acid monoester , methyl ketone .


The molecule <smiles>O[C@H]1[C@]23N(CC1)C(=N[C@H]([C@@]3(N=C(N2)N)[H])CO)N</smiles> <smiles>O[C@H]1[C@]23N(CC1)C(=N[C@H]([C@@]3(N=C(N2)N)[H])CO)N</smiles> is Decarbamoyl-alpha-saxitoxinol. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C[C@H]1[C@H](C2=CC3=C(C4=C2[C@]5(CO4)/C(=C\\C(=O)OC)/[C@@H]([C@]1(O[C@@]5(C(=O)OC)O)C)OC(=O)C6=CC=CC=C6)OCO3)OC(=O)C</smiles> is an organic heteropentacyclic compound found in Kadsura philippinensis. A homolignan that has been found to exhibit mild cytotoxicity against human KB and Hela tumor cells. It has a role as a plant metabolite. It is a benzoate ester, an organic heteropentacyclic compound, an oxacycle, an acetate ester and a methyl ester.


The molecule <smiles>CCN(CCO)N=O</smiles> is a nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol. It derives from a N-nitrosodiethylamine.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It derives from a ferulic acid and a L-tartaric acid. It is an enantiomer of a (2S,3S)-trans-fertaric acid.


The molecule <smiles>[Sn]</smiles> <smiles>[Sn]</smiles> is tin atom. It has the role of micronutrient . It is also related to or classified as post-transition metal atom , carbon group element atom .


The molecule <smiles>C[C@@]1(C[C@]2([C@@H](O1)CC(=O)O2)C)CCCCCCCCCCCCC3=CC=C(C=C3)O</smiles> is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.


The molecule <smiles>C#[N+]C1CCCCC1</smiles> is an organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3. It is a conjugate acid of a cyclohexyl isocyanide.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of diacetylchitobiose-6-phosphate; major species at pH 7.3. It is a conjugate base of a diacetylchitobiose-6'-phosphate.


The molecule <smiles>CCCCCCO</smiles> <smiles>CCCCCCO</smiles> is A primary alcohol that is hexane substituted by a hydroxy group at position 1. It has the role of antibacterial agent . It has the role of fragrance . It has the role of alarm pheromone . It has the role of plant metabolite .  It is also related to or classified as primary alcohol  . It is also related to or classified as hexanol .


The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)CC/C=C\CCCCCCCCC</smiles> <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)CC/C=C\CCCCCCCCC</smiles> is (4Z)-tetradecenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-)  .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O</smiles> is a 1-(5-phospho-D-ribosyl)-ATP in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-ATP(6-).


The molecule <smiles>C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Pharbitis nil. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-3 (gibbane numberings). It has a role as a plant metabolite. It is a C19-gibberellin, a lactone and a gibberellin monocarboxylic acid.


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid glycine conjugate that is glycodeoxycholic acid carrying an additional oxo substituent at position 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid, a 7-oxo steroid and a 12alpha-hydroxy steroid. It derives from a glycodeoxycholic acid. It is a conjugate acid of a 7-oxoglycodeoxycholate.


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[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a glucotriose that is alpha-D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp and an alpha-cellobiose.


The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)[O-]</smiles> is a benzenesulfonate that is the conjugate base of p-azobenzenesulfonic acid. It is a conjugate base of a p-azobenzenesulfonic acid.


The molecule <smiles>CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolyl carbohydrate that is glucobrassicin methoxy substituted at position 1 of the indole moiety. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a neoglucobrassicin(1-).


The molecule <smiles>C(C(=N)[O-])N(CC(=O)[O-])CC(=O)[O-]</smiles> is a dicarboxylic acid dianion that is the conjugate base of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-). It is an ADA and a dicarboxylic acid dianion. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-).


The molecule <smiles>OC1CCCCC1</smiles> <smiles>OC1CCCCC1</smiles> is an alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols. It has the role of solvent .  It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclohexanols .


The molecule <smiles>CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxylic acid with the amino group of ethylamine. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an angiogenesis inhibitor. It is a member of isoxazoles, a member of resorcinols, a member of morpholines, a monocarboxylic acid amide and an aromatic amide.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O</smiles> is adonitoxigenin.  It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as steroid aldehyde , 14beta-hydroxy steroid , 19-oxo steroid .


The molecule <smiles>C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)O</smiles> is a phenol having the structure of stilbene with a hydroxy function at C-4 of one of the phenyl rings; the stereochemistry across the alkene bond is not specified. It derives from a hydride of a stilbene.


The molecule <smiles>C1=CC(=CC=C1C(C(=O)[O-])O)O</smiles> is a 2-hydroxycarboxylate that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxymandelic acid. It is a 2-hydroxy carboxylate and a member of phenols. It derives from a mandelate. It is a conjugate base of a 4-hydroxymandelic acid.


The molecule <smiles>C=C(C(=O)[O-])O[C@@H]1C=C(C=C[C@H]1[NH3+])C(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of 4-amino-4-deoxychorismic acid. It is a conjugate base of a 4-amino-4-deoxychorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(2-).


The molecule <smiles>Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1</smiles> <smiles>Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1</smiles> is cloxazolam. It is also related to or classified as hemiaminal ether  . It is also related to or classified as oxazolobenzodiazepine .


The molecule <smiles>OC(=O)\C=C/C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO)c34</smiles> <smiles>OC(=O)\C=C/C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO)c34</smiles> is A maleate salt resulting form the reaction of equimolar amounts of maleic acid and ergometrine. It is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has the role of diagnostic agent . It has the role of oxytocic . It is also related to or classified as maleate salt .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC[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 a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl and hexadecanoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>CSC</smiles> is a methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae. It has a role as a bacterial xenobiotic metabolite, a marine metabolite, an EC 3.5.1.4 (amidase) inhibitor, an algal metabolite and an Escherichia coli metabolite.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO</smiles> is Diosmetin 7-O-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3. It is a conjugate base of a farnesyl triphosphate. It is a conjugate acid of a farnesyl triphosphate(4-).


The molecule <smiles>COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC=CC=C3)OC</smiles> is a trimethoxyflavone that is the 3,5,7-trimethyl ether derivative of galangin. It has a role as a plant metabolite. It derives from a galangin.


The molecule <smiles>[210Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of polonium.


The molecule <smiles>C1(=CC=CC=C1C(=O)OC(CCCCC)C)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OC(CCCCC)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-heptanol. It is also related to or classified as phthalic acid monoester .


The molecule <smiles>C1=CC(=CC=C1[C@H](C[NH3+])O)O</smiles> is in nature, p-octopamine is believed to exist in only one stereoisomeric form, the L- or [R-(-)] form. It is an octopaminium and a phenylethylamine. It derives from a 2-phenylethylamine.


The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)O)[NH3+])O</smiles> is an optically active form of tyrosinium having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-tyrosine. It is an enantiomer of a L-tyrosinium.


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)OC(=O)C)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid, an acetate ester and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.


The molecule <smiles>CC1(C2CC(=O)C1(CC2O)C)C</smiles> is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.


The molecule <smiles>CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O</smiles> is a 7-hydroxyflavonol that is 3-methylgalangin substituted by a 1,1-dimethylallyl group at position 8. It is a 7-hydroxyflavonol, a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin.


The molecule <smiles>C1=CC=C2C(=C1)NC3=CC=CC=C3N2</smiles> is a member of the class of phenazines obtained by hydrogenation of the 5 and 10 positions of phenazine. It has a role as a bacterial xenobiotic metabolite.


The molecule <smiles>CC[C@@](C)(O)C(=O)C([O-])=O</smiles> <smiles>CC[C@@](C)(O)C(=O)C([O-])=O</smiles> is the conjugate base of (R)-3-hydroxy-3-methyl-2-oxopentanoic acid and R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is also related to or classified as 3-hydroxy-3-methyl-2-oxopentanoate  .


The molecule <smiles>C1[C@H]([C@H](O[C@@H]([C@H]1O)CN)O)N</smiles> is a trideoxyhexose derivative that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups while the 3-hydroxy group is replaced by hydrogen. It is an amino sugar and a trideoxyhexose derivative. It derives from an alpha-D-glucose. It is a conjugate base of a 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+).


The molecule <smiles>C1(=CC=CC=C1C(=O)OCC(CC)CCC(C)O)C(=O)O</smiles> <smiles>C1(=CC=CC=C1C(=O)OCC(CC)CCC(C)O)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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 (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-).


The molecule <smiles>CC1=CC(=CC(=C1OC)O)C[C@@H](C(=O)O)N</smiles> is an L-tyrosine derivative that is O-methyl-L-tyrosine carrying additional hydroxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-hydroxy-O,5-dimethyl-L-tyrosine zwitterion.


The molecule <smiles>CCl</smiles> is a one-carbon compound that is methane in which one of the hydrogens is replaced by a chloro group. It has a role as a refrigerant, a mutagen and a marine metabolite. It is a member of methyl halides and a member of chloromethanes.


The molecule <smiles>CC(=CC(=O)C1=C(C2=C(N1)C=C(C=C2)OC)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C</smiles> is an indole alkaloid that is tryprostatin A substituted by an oxo substituent at position 18. Isolated from Aspergillus sydowii, it exhibits cytotoxicity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an indole alkaloid, a member of indoles, a pyrrolopyrazine, a dipeptide, an aromatic ether, an enone and an aromatic ketone. It derives from a brevianamide F.


The molecule <smiles>CC1(C(CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O)O)C</smiles> is a member of the class of chalcones that is (2E)-1-(3,4-dihydro-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one substituted by hydroxy groups at position 3 and 5, a methoxy group at position 7 and geminal methyl groups at position 2. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol and an aromatic ether.


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)O)NC(=O)C)O)C(=O)N)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into a carboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0).


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


The molecule <smiles>CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2 and 4. It is an enantiomer of a (2S,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)C[NH3+]</smiles> is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethyl-3-dehydrosphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethyl-3-dehydrosphinganine.


The molecule <smiles>CC(C)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of leucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is a leucine and a D-alpha-amino acid. It is a conjugate base of a D-leucinium. It is a conjugate acid of a D-leucinate. It is an enantiomer of a L-leucine. It is a tautomer of a D-leucine zwitterion.


The molecule <smiles>CCC(C)C(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-3-methylpentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain fatty acid anion, a 2-hydroxy fatty acid anion and a short-chain fatty acid. It is a conjugate base of a 2-hydroxy-3-methylpentanoic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)ccc2O1</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)ccc2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by a methyl group at position 2 and a farnesyl group at position 2. It has the role of plant metabolite . It is also related to or classified as tocotrienol  .


The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)/C=C/C=C\CCCCCCCCC</smiles> <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(=O)/C=C/C=C\CCCCCCCCC</smiles> is (2E,4Z)-tetradecadienoyl-CoA(4-). It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-)  .


The molecule <smiles>CCCOC(=O)C</smiles> is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It derives from a propan-1-ol.


The molecule <smiles>[H]OON(=O)=O</smiles> <smiles>[H]OON(=O)=O</smiles> is peroxynitric acid. It is a conjugate acid of peroxynitrate . It is also related to or classified as nitrogen oxoacid .


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)[NH2+][C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O</smiles> is an ammonium ion resulting from the protonation of the secondary amino group of benazepril. It is a conjugate acid of a benazepril.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z)-eicosenoyl respectively. It derives from an icosanoic acid and an (11Z)-icos-11-enoic acid.


The molecule <smiles>C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO.C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO.OS(=O)(=O)O</smiles> is an azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir. It derives from an abacavir.


The molecule <smiles>C[C@@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N(C)C</smiles> is a pyrimidine nucleotide-sugar having thymine as the nucleobase and alpha-D-forosamine as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-alpha-D-forosamine(1-).


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)(O)O)N)O)O</smiles> is a phosphosphingolipid that is phytosphingosine bearing a phospho group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a phytosphingosine. It is a conjugate acid of a phytosphingosine 1-phosphate(1-).


The molecule <smiles>C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O</smiles> is a guanidinium salt obtained by combining propamidine with two molar equivalents of isethionic acid. Used for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a guanidinium salt and an organosulfonate salt. It contains a propamidine(2+).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>COc1cccc2oc3cc4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12</smiles> <smiles>COc1cccc2oc3cc4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12</smiles> is A bridged organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by a hydroxy group at position 7, a methoxy group at position 9 and a methyl group at position 2.  It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has the role of metabolite . It has the role of antiprotozoal drug . It is also related to or classified as phenols  . It is also related to or classified as bridged compound , organic heteropentacyclic compound , cyclic ketone , cyclic ketal .


The molecule <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>[H][C@]12C[C@@H](O)C[C@](C)(Oc3cc4oc5cccc(OC)c5c(=O)c4c(O)c13)O2</smiles> <smiles>[H][C@]12C[C@@H](O)C[C@](C)(Oc3cc4oc5cccc(OC)c5c(=O)c4c(O)c13)O2</smiles> is A bridged organic heteropentacyclic compund that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 9 and a methyl group at position 2 (the 2S,4R,6S stereoisomer).  It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has the role of metabolite . It has the role of antiprotozoal drug . It is also related to or classified as phenols  . It is also related to or classified as bridged compound , organic heteropentacyclic compound , cyclic ketone , cyclic ketal .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as Cer(d34:1)  . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>[H][C@]12N3[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@H](C3=O)n1cnc2ccccc2c1=O</smiles> <smiles>[H][C@]12N3[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@H](C3=O)n1cnc2ccccc2c1=O</smiles> is an organic heterotetracyclic compound that consists of 4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione substituted by a hydroxy group at position 5, a methyl group at position 2 and a 4-oxoquinazolin-3(4H)-yl group at position 4 (the 2S,4R,5aS,9cS stereoisomer). It is a cytotoxic alkaloid isolated from the endophytic fungus Chaetomium. It has the role of metabolite . It is also related to or classified as lactam  . It is also related to or classified as organic heterotetracyclic compound , quinazolines , indole alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>CNc1nc2cc[nH]c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c2n1</smiles> <smiles>CNc1nc2cc[nH]c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c2n1</smiles> is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has the role of metabolite . It has the role of antimitotic . It is also related to or classified as alkaloid  .  It is also related to or classified as organobromine compound  . It is also related to or classified as organic heterobicyclic compound .


The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1</smiles> <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 2-oxo-dADP. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CNc1nc2ccn(C)c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c2n1</smiles> <smiles>CNc1nc2ccn(C)c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c2n1</smiles> is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4, a methyl group at position 6 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has the role of metabolite . It has the role of antimitotic . It is also related to or classified as alkaloid  .  It is also related to or classified as tertiary amine  .  It is also related to or classified as organobromine compound  . It is also related to or classified as organic heterobicyclic compound , aromatic ether , cyclic ketone , secondary amino compound .


The molecule <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c12</smiles> <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c12</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dADP. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COc1c(O)c(OC)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C</smiles> <smiles>COc1c(O)c(OC)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3 and 8, methoxy groups at position 2 and 4 and a prenyl group at position 1. A methyl ether derivative of celebixanthone, it is isolated from the roots of Cratoxylum cochinchinense and exhibits antimalarial activities. It has the role of metabolite . It has the role of antimalarial . Its functional parent is celebixanthone . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c12</smiles> <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c12</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dAMP. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COc1c(O)c(O)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C</smiles> <smiles>COc1c(O)c(O)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4 and 8, a methoxy group at position 2 and a prenyl group at position 1. Isolated from Cratoxylum celebicum and the roots of Cratoxylum cochinchinense, it exhibits cytotoxic and antimalarial activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as polyphenol , aromatic ether , xanthones .


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


The molecule <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@]12C</smiles> <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@]12C</smiles> is A pentacyclic triterpenoid that is friedelin substituted by hydroxy groups at positions 16 and 28. It is isolated from the stems of Celastrus hindsii and exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino pentasaccharide comprising three N-acetyl-beta-D-glucosamine residues, connected via beta-D-galactose residues in (1->3), (1->4), (1->3) and (1->3) linkages respectively. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>COc1ccc2C(=O)c3c(OC)cc(CCN(C)C)c(O)c3-c2c1O</smiles> <smiles>COc1ccc2C(=O)c3c(OC)cc(CCN(C)C)c(O)c3-c2c1O</smiles> is A member of the class of fluoren-9-ones that is 9H-fluoren-9-one substituted by 2-(dimethylamino)ethyl group at position 3, hydroxy groups at positions 4 and 5 and two methoxy groups at positions 1 and 6 respectively. It is isolated from the radix of Caulophyllum robustum and exhibits anti-myocardial ischemia activity. It has the role of metabolite . It has the role of cardiovascular drug . It is also related to or classified as alkaloid  . It is also related to or classified as fluoren-9-ones , polyphenol , aromatic ether , tertiary amino compound .


The molecule <smiles>CCCCCC(=O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>CCCCCC(=O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A polyketide that is anthraquinone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has the role of fungal metabolite . It is a conjugate acid of norsolorinate(1-) . It is also related to or classified as polyketide  . It is also related to or classified as tetrahydroxyanthraquinone .


The molecule <smiles>[H][C@@]1(C[C@H](OC)[C@H](O)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\C=C(/C)C(C)C)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O</smiles> <smiles>[H][C@@]1(C[C@H](OC)[C@H](O)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\C=C(/C)C(C)C)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O</smiles> is A steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-hydroxy group by beta-cymaropyranose (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots of Cynanchum auriculatum and displays antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as enoate ester  .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as deoxy hexoside , methyl ketone , steroid saponin .


The molecule <smiles>CCCCCC(=O)c1c(O)cc2Cc3cc([O-])cc(O)c3C(=O)c2c1O</smiles> <smiles>CCCCCC(=O)c1c(O)cc2Cc3cc([O-])cc(O)c3C(=O)c2c1O</smiles> is A phenolate anion obtained by deprotonation of the 2-hydroxy group of norsolorinic acid anthrone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>COC(=O)C[C@H]1c2cc(O)c(O)cc2Oc2cc(O)c3C[C@@H](O)[C@H](Oc3c12)c1ccc(O)c(O)c1</smiles> <smiles>COC(=O)C[C@H]1c2cc(O)c(O)cc2Oc2cc(O)c3C[C@@H](O)[C@H](Oc3c12)c1ccc(O)c(O)c1</smiles> is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12S stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as methyl ester  .  It is also related to or classified as catechols  . It is also related to or classified as polyphenol , organic heterotetracyclic compound , extended flavonoid .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC([O-])=O</smiles> is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 2-oxoglutaryl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>COC(=O)C[C@@H]1c2cc(O)c(O)cc2Oc2cc(O)c3C[C@@H](O)[C@H](Oc3c12)c1ccc(O)c(O)c1</smiles> <smiles>COC(=O)C[C@@H]1c2cc(O)c(O)cc2Oc2cc(O)c3C[C@@H](O)[C@H](Oc3c12)c1ccc(O)c(O)c1</smiles> is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12R stereoisomer). It is isolated from the  barks of Trichilia catigua and exhibits antioxidant activity. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as methyl ester  .  It is also related to or classified as catechols  . It is also related to or classified as polyphenol , organic heterotetracyclic compound , extended flavonoid .


The molecule <smiles>CCCCCC(=O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O</smiles> <smiles>CCCCCC(=O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O</smiles> is an organic anion obtained by selective deprotonation of the 2-hydroxy group of norsolorinic acid. It is a conjugate acid of norsolorinate(2-) . It is also related to or classified as organic anion .


The molecule <smiles>NCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(O)=O</smiles> <smiles>NCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(O)=O</smiles> is A carboxamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-tyrosinamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has the role of antimicrobial agent . It has the role of cysteine protease inhibitor . It has the role of Penicillium metabolite .  It is also related to or classified as epoxide  . It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide , primary amino compound .


The molecule <smiles>CCCCCC(=O)c1c([O-])cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O</smiles> <smiles>CCCCCC(=O)c1c([O-])cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O</smiles> is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid. It is also related to or classified as organic anion .


The molecule <smiles>NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(O)=O</smiles> <smiles>NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(O)=O</smiles> is A  dicarboxylic acid monoamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-phenylalaninamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has the role of antimicrobial agent . It has the role of cysteine protease inhibitor . It has the role of Penicillium metabolite .  It is also related to or classified as epoxide  . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide , primary amino compound .


The molecule <smiles>CCCCCC(=O)c1c(O)cc2Cc3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>CCCCCC(=O)c1c(O)cc2Cc3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A polyketide that is anthrone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has the role of fungal metabolite . Its functional parent is anthrone . It is a conjugate acid of norsolorinate anthrone(2-) . It is a conjugate acid of norsolorinic acid anthrone(1-) . It is also related to or classified as polyketide  . It is also related to or classified as cyclic ketone , anthracenes .