The molecule <smiles>CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31</smiles> is 5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant, a tranquilizing drug and an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.


The molecule <smiles>C(CC(=O)C(=O)O)CN</smiles> is the 2-oxo-5-amino derivative of valeric acid. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and a delta-amino acid. It derives from a valeric acid. It is a conjugate acid of a 5-amino-2-oxopentanoate. It is a tautomer of a 5-amino-2-oxopentanoic acid zwitterion.


The molecule <smiles>OC(=O)C#CC([O-])=O</smiles> <smiles>OC(=O)C#CC([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of butynedioic acid. It is a conjugate acid of acetylenedicarboxylate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino hexasaccharide comprising two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is a glucosamine oligosaccharide and an amino hexasaccharide.


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COCCCCCCCC/C=C\CCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COCCCCCCCC/C=C\CCCCCC</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (9Z)-hexadecenyl. It has the role of mouse metabolite . It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COC(CCCCCCC/C=C\CCCCCC)=O</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COC(CCCCCCC/C=C\CCCCCC)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl and acetyl respectively. It has the role of mouse metabolite . Its functional parent is palmitoleic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>O=C1CCO1</smiles> <smiles>O=C1CCO1</smiles> is beta-propiolactone. Its functional parent is 3-hydroxypropionic acid . It is also related to or classified as propan-3-olide .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a dolichyl D-mannosyl phosphate in which the dolichyl moiety contains six prenyl units and the mannosyl group has beta anomeric configuration.


The molecule <smiles>COCCOC1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=CC=C2.[Na+]</smiles> is the organic sodium salt of glymidine. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It contains a glymidine(1-).


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCC)=O</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCC)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It has the role of mouse metabolite . Its functional parent is alpha-linolenic acid . Its functional parent is heptadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCCCCCCCCCC(=O)C(=O)O</smiles> is an oxo fatty acid that is dodecanoic acid (lauric acid) which is substituted at position 2 by an oxo group. It is an oxo fatty acid, a ketone, a 2-oxo monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2-oxododecanoate. It is a tautomer of a 2-hydroxydodec-2-enoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has the role of mouse metabolite . Its functional parent is octadecanoic acid . Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid . It is also related to or classified as phosphatidylserine(18:0/22:4)  .


The molecule <smiles>C(COP(=O)([O-])[O-])[NH3+]</smiles> is an organophosphate oxoanion that is the conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH 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 an O-phosphoethanolamine.


The molecule <smiles>CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C</smiles> is a member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in Citropsis articulata. It has a role as a plant metabolite and an anticoagulant. It is a member of coumarins and an aromatic ether. It derives from a 7-demethylsuberosin.


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C</smiles> is an acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria and for management of fluorouracil toxicity. It has a role as a prodrug, a neuroprotective agent and an orphan drug. It is a member of uridines and an acetate ester.


The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the removal of the four triphosphate OH groups of ribavirin 5'-triphosphate. It is the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CCNC[C@@H](CCN)O)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative that is L-lysine bearing a (2R)-4-amino-2-hydroxybutyl substituent at position N(6). It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a hypusinate.


The molecule <smiles>CC1=C(C=CC(=C1)S(=O)CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O</smiles> is a sulfoxide resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfoxide in sports drugs testing can be used to prove GW 501516 doping. It is a sulfoxide, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516.


The molecule <smiles>C/C=C\\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O</smiles> is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amine oxide and an organic heterotricyclic compound. It derives from a seneciphylline.


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)CO)O)O)O)O)O</smiles> is a glycosylglucose consisting of an alpha-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose.


The molecule <smiles>[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl</smiles> <smiles>[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl</smiles> is A chlorophenoxyacetate anion obtained by deprotonation of the carboxy group of (2,4,5-trichlorophenoxy)acetic acid. It is also related to or classified as chlorophenoxyacetate anion .


The molecule <smiles>C(CCCCCCC/C=C\CCCCCC)(=O)O</smiles> <smiles>C(CCCCCCC/C=C\CCCCCC)(=O)O</smiles> is A hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has the role of Escherichia coli metabolite . It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . It has the role of Daphnia galeata metabolite . It has the role of algal metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of palmitoleate . It is also related to or classified as hexadec-9-enoic acid  .


The molecule <smiles>O1C23[C@]4(C([C@@]5(C(CC4=O)C([C@H](O)C[C@@H]5O)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C=6C=COC6)C)C</smiles> <smiles>O1C23[C@]4(C([C@@]5(C(CC4=O)C([C@H](O)C[C@@H]5O)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C=6C=COC6)C)C</smiles> is 1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C([O-])=O</smiles> <smiles>[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C([O-])=O</smiles> is the conjugate base of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[S+](CCC[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is conjugate acid of S-adenosylmethioninamine arising from protonation of the primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a sulfonium compound and an ammonium ion derivative. It is a conjugate acid of a S-adenosylmethioninamine.


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)OCCCCCN)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a linear tetrasaccharide derivative consisting of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose and beta-D-glucose residues linked sequentially (1->2), (1->3) and (1->4), with the glucose residue linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-hexadecenoyloxy]octadecanoate.


The molecule <smiles>C1=C[C@H]([C@@H](O[C@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2</smiles> <smiles>C1=C[C@H]([C@@H](O[C@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2</smiles> is 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCC[NH3+])CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCC[NH3+]</smiles> is a cyclic peptide cation obtained by protonation of the two side-chain primary amino groups of pasireotide. It is a conjugate acid of a pasireotide.


The molecule <smiles>COC1=C(C=CC(=C1)CC=O)O</smiles> is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite and a mouse metabolite.


The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A 1-ribosyltriazole that is ribavirin in which the hydroxy group at the 5'-position is replaced by a triphosphate group. It is the active metabolite of the antiviral agent ribavirin. It has the role of eukaryotic initiation factor 4F inhibitor . It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor . It has the role of antiviral agent . It has the role of drug metabolite . It has the role of human blood serum metabolite . Its functional parent is ribavirin . It is a conjugate acid of ribavirin 5'-triphosphate(4-) . It is also related to or classified as primary carboxamide  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as ribose triphosphate , aromatic amide , 1-ribosyltriazole .


The molecule <smiles>COC1=C(C(=CC=C1)OC)O</smiles> is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has a role as a plant metabolite. It is a member of phenols and a dimethoxybenzene.


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)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/26:0).


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)CO)O)O)O</smiles> is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-galactopyranose in which the acetamidoglucosyl group has been glycosylated at positions 3 and 4 by beta-D-galactosyl and alpha-L-fucosyl groups, respectively. It is an oligosaccharide, a member of acetamides and an amino tetrasaccharide.


The molecule <smiles>CCCCO</smiles> is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol and an alkyl alcohol.


The molecule <smiles>CC1=NC=C(C(=N1)N)CN</smiles> is an aminopyrimidine compound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively. It is a conjugate base of a 4-amino-5-ammoniomethyl-2-methylpyrimidine.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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)COP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O)O)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and one [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeat (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol.


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4</smiles> is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a member of monochlorobenzenes, a conazole antifungal drug and an imidazole antifungal drug.


The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3</smiles> is a secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a secondary carboxamide and an organic heterobicyclic compound.


The molecule <smiles>[H][C@]12OC[C@](COP(O)(O)=O)(O[C@H]1n1cnc3c(N)ncnc13)[C@H]2O</smiles> <smiles>[H][C@]12OC[C@](COP(O)(O)=O)(O[C@H]1n1cnc3c(N)ncnc13)[C@H]2O</smiles> is A nucleoside monophosphate analogue derived from the formal condensation of the N(1)-nitrogen of adenine with 2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranose. Its functional parent is adenine . It is also related to or classified as bridged compound , nucleoside monophosphate analogue .


The molecule <smiles>OC(=O)CCCC#CCC=CCC=CCC=CCCCCC</smiles> <smiles>OC(=O)CCCC#CCC=CCC=CCC=CCCCCC</smiles> is A trienoic fatty acid, that is icosanoic acid containing double bonds at positions 8, 11 and 14 and a triple bond at position 5. It has the role of mouse metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as acetylenic fatty acid , trienoic fatty acid .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O</smiles> is a derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group. It derives from a scyllo-inositol. It is a conjugate base of a 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+).


The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C3=CC(OC)=C(O)C=C3</smiles> is 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCC(CC)C1=CC=CC=C1</smiles> is a member of the class of benzenes that is benzene substituted by a decan-3-yl group. It has a role as a metabolite.


The molecule <smiles>CC(C1=CC=CC=C1)N</smiles> is a phenylethylamine that is ethylamine substituted by a phenyl group at position 1. It has a role as a human metabolite.


The molecule <smiles>COc1c(Cl)cc(Cl)cc1Cl</smiles> <smiles>COc1c(Cl)cc(Cl)cc1Cl</smiles> is A monomethoxybenzene that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a methoxy group.  It is also related to or classified as trichlorobenzene  . It is also related to or classified as monomethoxybenzene .


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


The molecule <smiles>CC(C)CCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)CCCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of 12-methyltridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .   It is also related to or classified as fatty acid anion 14:0  . It is also related to or classified as branched-chain saturated fatty acid anion , methyl-branched fatty acid anion .


The molecule <smiles>CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].[Ca+2]</smiles> is the anhydrous form of the calcium salt of fenprofen. The dihydrate form is used as a non-steroidal anti-inflammatory drug for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a fenoprofen(1-).


The molecule <smiles>CC/C=C/C=O</smiles> is an enal consisting of pent-2-ene having an oxo group at the 1-position It is an enal and a monounsaturated fatty aldehyde.


The molecule <smiles>C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC)OC(CCCCCCCCCCCCCCC)=O</smiles> <smiles>C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC)OC(CCCCCCCCCCCCCCC)=O</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as methyl and hexadecanoyl respectively. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C[C@H](C(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)[NH3+]</smiles> is a zwitterion resulting from the transfer of a proton from the phosphate to the amino group of D-alanyl-AMP; major species at pH 7.3. It is an enantiomer of a L-alanyl-AMP zwitterion. It is a tautomer of a D-alanyl-AMP.


The molecule <smiles>[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O</smiles> is 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid. It is a conjugate acid of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate . It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid .


The molecule <smiles>CN1/C(=C\\C=C\\C2=CC=[N+](C3=CC=CC=C23)CCC(=[N+](C)C)CCCC(=[N+](C)C)CC[N+]4=CC=C(C5=CC=CC=C45)/C=C/C=C\\6/OC7=CC=CC=C7N6C)/OC8=CC=CC=C18.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-3(4+).


The molecule <smiles>[H][C@]12OC[C@](CO)(O[C@H]1n1cc(C)c(N)nc1=O)[C@H]2O</smiles> <smiles>[H][C@]12OC[C@](CO)(O[C@H]1n1cc(C)c(N)nc1=O)[C@H]2O</smiles> is A pyrimidine nucleoside derived from the formal condensation of the N(1)-nitrogen of 4-amino-5-methylcytosine with 2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranose. Its functional parent is cytosine . It is also related to or classified as pyrimidine nucleoside , pyrimidone , nucleoside analogue .


The molecule <smiles>C1=CC\\2=C(C(=C1)O)C(=O)O/C2=C\\C3=CC(=C(C=C3)O)O</smiles> is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a 3,4-dihydroxybenzylidene group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a gamma-lactone, a member of catechols and an isobenzofuranone.


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[N+](C)(C)CCCC[C@@H](C(=O)O)N</smiles> is an alpha-amino-acid cation that is the N(6)-trimethyl derivative of L-lysine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.


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


The molecule <smiles>N[C@@H](CO)C(O)=O</smiles> <smiles>N[C@@H](CO)C(O)=O</smiles> is the L-enantiomer of serine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of L-serinate . It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as serine  . It is also related to or classified as serine family amino acid , proteinogenic amino acid .


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O</smiles> is a a disaccharide derivative consisting of eriodictyol beta-D-glucoside having a beta-D-glucosyl residue attached at the 2-position. Isolated from the aerial parts of Globularia alypum, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of 3'-hydroxyflavanones, a flavanone glycoside and a disaccharide derivative. It derives from an eriodictyol.


The molecule <smiles>OC1C2C3[C@@](C(CC3)[C@H](O)CCCC(O)=O)(CCC2[C@@]4(C(C1)C[C@H](O)C[C@H]4O)C)C</smiles> <smiles>OC1C2C3[C@@](C(CC3)[C@H](O)CCCC(O)=O)(CCC2[C@@]4(C(C1)C[C@H](O)C[C@H]4O)C)C</smiles> is 1b,3a,7b-Trihydroxy-5b-cholanoic acid. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CC(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 a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isoheptadecanoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an isoheptadecanoyl-CoA.


The molecule <smiles>CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N</smiles> is an oxaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a 2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl group at position 4s. Its maleic acid salt is used as an antimalarial drug in combination with piperaquine. It has a role as an antimalarial and an antiplasmodial drug. It is a member of adamantanes, a secondary carboxamide, a primary amino compound, a trioxolane and an oxaspiro compound. It is a conjugate base of an arterolane(1+).


The molecule <smiles>C[C@@H]([C@H]1[C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C</smiles> is a furanocoumarin that is 7H-furo[3,2-g][1]benzopyran-7-one substituted by a [(2S)-3,3-dimethyloxiran-2-yl]methoxy group at position 4. It has a role as a plant metabolite. It is a furanocoumarin, a lactone and an epoxide.


The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide compound consisting of a branched octasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.


The molecule <smiles>CC(C)CCN</smiles> <smiles>CC(C)CCN</smiles> is A primary aliphatic amine that is butan-1-amine carrying a methyl substituent at position 3. It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>CC(=O)CC(=O)C(O)=O</smiles> <smiles>CC(=O)CC(=O)C(O)=O</smiles> is A dioxo monocarboxylic acid that is pentanoic acid carrying two oxo groups at positions 2 and 4. It has the role of bacterial metabolite . Its functional parent is valeric acid . It is a conjugate acid of acetylpyruvate . It is also related to or classified as dioxo monocarboxylic acid , beta-diketone .


The molecule <smiles>COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC=C)O</smiles> is an organic heteropentacyclic compound that is naloxone in which the keto group is replaced by a PEG moiety. Used for treatment of opioid-induced constipation. It has a role as a mu-opioid receptor antagonist and a cathartic. It is an organic heteropentacyclic compound, a member of phenols, an aromatic ether, a tertiary alcohol and a polyether. It derives from a naloxone. It derives from a hydride of a morphinan.


The molecule <smiles>C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC1C(CCCCCCCC)O1)=O</smiles> <smiles>C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC1C(CCCCCCCC)O1)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and 9,10-epoxyoctadecanoyl respectively. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . Its functional parent is 9,10-epoxyoctadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1C[C@@H](NC1)C(=O)[O-]</smiles> is an optically active form of prolinate having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-proline. It is an enantiomer of a L-prolinate.


The molecule <smiles>CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside resulting from attachment of a dodecyl group to the reducing-end anomeric centre of a beta-maltose molecule. It has the role of detergent . It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


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)CCC(F)(F)F</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)CCC(F)(F)F</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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC</smiles> is a member of the class of quinazolines carrying a 3-bromophenylamino substituent at position 4 and two methoxy substituents at positions 6 and 7. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. It is a member of quinazolines, an aromatic amine, a secondary amino compound, a member of bromobenzenes and an aromatic ether. It is a conjugate base of a PD-153035(1+).


The molecule <smiles>COCCOCCOC</smiles> <smiles>COCCOCCOC</smiles> is A polyether that is the dimethyl ether derivative of diethylene glycol. It has the role of xenobiotic . It has the role of solvent . It has the role of environmental contaminant . Its functional parent is diethylene glycol . It is also related to or classified as polyether  .


The molecule <smiles>N[C@@H](COS(O)(=O)=O)C(O)=O</smiles> <smiles>N[C@@H](COS(O)(=O)=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is the O-sulfo derivative of L-serine. It is a conjugate acid of L-serine O-sulfate(1-) . It is also related to or classified as O-sulfoamino acid , non-proteinogenic L-alpha-amino acid , L-serine derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a (3R,13R)-3,13-dihydroxymyristic acid and a bhas#24.


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H]([C@@H](O)CC2)C)C)C(=CCOC(=O)C)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H]([C@@H](O)CC2)C)C)C(=CCOC(=O)C)C</smiles> is Carneic acid O. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1OC2=C(C=C(C=C2)Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, and 4' positions have been replaced by bromines.


The molecule <smiles>C1C(=CC=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NAD. It is a NAD and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NAD(2-).


The molecule <smiles>C1(N(C(SC1=CC=2C=CC(=CC2)C(=O)O)=S)C=3C=CC=C(C3)C(F)(F)F)=O</smiles> <smiles>C1(N(C(SC1=CC=2C=CC(=CC2)C(=O)O)=S)C=3C=CC=C(C3)C(F)(F)F)=O</smiles> is A thiazolidinone that is 2-thioxo-4-thiazolidinone which is substituted at position 3 by a (m--trifluoromethyl)phenyl group and at position 5 by a p-carboxybenzylidene group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has the role of EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor . It is also related to or classified as benzoic acids , thiazolidinone , (trifluoromethyl)benzenes .


The molecule <smiles>CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(C)C4CCN(CC4)C</smiles> <smiles>CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(C)C4CCN(CC4)C</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a methyl(1-methylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is also related to or classified as piperidines , toluenes , quinazolines , tertiary amino compound .


The molecule <smiles>CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)NC(=O)C)NC(=O)C)NC(=O)C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate group of any archaeal dolichyl 3-O-(2,3-diacetamido-2,3-dideoxy- beta-D-glucuronsyl)-N-acetyl- alpha-D-glucosaminyl phosphate; major species at pH 7.3. It derives from an archaeal dolichol.


The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OP(=O)(C3=CC=CC=C3)O)C(=O)OC</smiles> is the O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester. It has a role as an epitope. It is a tropane alkaloid, a methyl ester and a phosphonic ester. It derives from an ecgonine methyl ester.


The molecule <smiles>CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C(C=C3)O)O)O)[O-])C</smiles> is conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group. It is a conjugate base of a leachianone G.


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is an docosanoid that is (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, an oxo fatty acid and an enone. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC4=CC=CC=C4)O)O</smiles> is an acyl-CoA having (R)-phenyllactoyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a (R)-phenyllactoyl-CoA(4-).


The molecule <smiles>CC(CC(=O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid. It has a role as a human metabolite and a plant metabolite. It derives from a butenedioate. It is a conjugate base of a citramalic acid.


The molecule <smiles>CCCC/C=C\\CCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of cis-10-pentadecenoic acid with the hydroxy group of methanol. It has a role as an algal metabolite. It derives from a cis-10-pentadecenoic acid.


The molecule <smiles>[NH3+]C(CS)C([O-])=O</smiles> <smiles>[NH3+]C(CS)C([O-])=O</smiles> is cysteine zwitterion. It is a conjugate acid of cysteinate(1-) . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)O)S(=O)(=O)[O-]</smiles> is a pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions. It has a role as a fluorochrome. It derives from a hydride of a pyrene.


The molecule <smiles>O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mn+2]</smiles> is a hydrate that is the pentahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.


The molecule <smiles>[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C([O-])=O</smiles> is the conjugate base of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>O1C(CCC1=O)CC2=CC(O)=C(OC)C=C2</smiles> <smiles>O1C(CCC1=O)CC2=CC(O)=C(OC)C=C2</smiles> is 5-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(C(C=O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion taht is the dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; 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 glyceraldehyde 3-phosphate.


The molecule <smiles>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 an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxylauroyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxylauroyl-CoA.


The molecule <smiles>Oc1ccc(C([O-])=O)c(O)n1</smiles> <smiles>Oc1ccc(C([O-])=O)c(O)n1</smiles> is conjugate base of 2,6-dihydroxynicotinic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1</smiles> is a steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose. It has a role as an immunological adjuvant, a phytotoxin and an antifungal agent. It is a steroid alkaloid, a tetrasaccharide derivative, an alkaloid antibiotic and a glycoside. It derives from a tomatidine.


The molecule <smiles>CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C.[Cl-]</smiles> is an organic chloride salt having 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium as the counterion. It is widely used to visualise and quantify the presence of amyloids, both in vitro and in vivo. It has a role as a fluorochrome and a histological dye. It contains a thioflavin T cation.


The molecule <smiles>CCCCCCCCC1OC1CCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCC1OC1CCCCCCCC(O)=O</smiles> is an epoxy fatty acid consisting of octadecanoic (stearic) acid with a single epoxide located between positions 9 and 10. It has the role of human metabolite . It is a conjugate acid of 9,10-epoxyoctadecanoate . It is also related to or classified as epoxystearic acid  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=O)C4=O</smiles> is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 4-hydroxyestrone. It has a role as a human metabolite. It is a member of orthoquinones, a 17-oxo steroid and a 3-oxo-Delta(1) steroid.


The molecule <smiles>OC(=O)c1ccc(O)nc1O</smiles> <smiles>OC(=O)c1ccc(O)nc1O</smiles> is 2,6-dihydroxynicotinic acid. Its functional parent is nicotinic acid . It is a conjugate acid of 2,6-dihydroxynicotinate . It is also related to or classified as pyridines .


The molecule <smiles>NC(S)=S</smiles> <smiles>NC(S)=S</smiles> is A member of the class of dithiocarbamic acids that is carbamic acid in which the oxo and hydroxy groups have been replaced by a thiocarbonyl and thiol group, respectively. It is also related to or classified as dithiocarbamic acids  .


The molecule <smiles>C[C@@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2)N[C@@H](CCC3=CC=CC=C3)C(=O)O</smiles> is an azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an azaspiro compound, a dicarboxylic acid, a dipeptide, a dithioketal, a pyrrolidinecarboxylic acid, a secondary amino compound and a tertiary carboxamide.


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COCCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COCCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as pentadecyl and acetyl respectively. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Br</smiles> is a pyrimidine ribonucleoside 5'-triphosphate having 5-bromouracil as the pyrimidine component. It is a pyrimidine ribonucleoside 5'-triphosphate and an organobromine compound. It derives from an UTP.


The molecule <smiles>CC1=CC=C(C=C1)CNC(=O)C2=CC3=C(O2)C4=CC=CC=C4N=C3C</smiles> <smiles>CC1=CC=C(C=C1)CNC(=O)C2=CC3=C(O2)C4=CC=CC=C4N=C3C</smiles> is 4-methyl-N-[(4-methylphenyl)methyl]-2-furo[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate).


The molecule <smiles>C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CC[C@H]1[C@@]2(CCCC([C@H]2CC[C@]1(C)O)(C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of ent-copal-8-ol diphosphate; major species at pH 7.3. It is a conjugate base of an ent-copal-8-ol diphosphate.


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O</smiles> is a triterpenoid saponin that is urs-12-ene substituted by hydroxy groups at positions 3 and 22, an oxo group at position 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an ursane.


The molecule <smiles>CC(=O)OC</smiles> is an acetate ester resulting from the formal condensation of acetic acid with methanol. A low-boiling (57 ℃) colourless, flammable liquid, it is used as a solvent for many resins and oils. It has a role as a polar aprotic solvent, a fragrance and an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor. It is an acetate ester, a methyl ester and a volatile organic compound.


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 7-phenylheptanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O</smiles> is 1-(beta-D-galactosyl)-N-(9Z-octadecenoyl)-sphingosine. Its functional parent is N-oleoylsphingosine . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  .


The molecule <smiles>C1=C[C@H]([C@@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2</smiles> <smiles>C1=C[C@H]([C@@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2</smiles> is 2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CCCCCCC/C=C/C(=O)[O-]</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of trans-2-decenoic acid. The major species at pH 7.3. It is a conjugate base of a trans-2-decenoic acid.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C</smiles> is a 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an antineoplastic agent, an environmental contaminant and a xenobiotic. It is a 17-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.


The molecule <smiles>CC(=O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C</smiles> <smiles>CC(=O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C</smiles> is A dehydrovomifoliol that has R-configuration at the chiral centre. It is also related to or classified as dehydrovomifoliol  .


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]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a mannotetrose comprising beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp and a beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp.


The molecule <smiles>O1C2=C(C(O)=CC=3OCOC23)C(=O)C(OC)=C1C4=CC(O)=C(O)C=C4</smiles> <smiles>O1C2=C(C(O)=CC=3OCOC23)C(=O)C(OC)=C1C4=CC(O)=C(O)C=C4</smiles> is Wharangin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC(=C(C=C1)NCCCC2=CC=CC=C2)N</smiles> is a diamine that is 1,2-phenylenediamine carrying a methyl substituent at position 4 and a 3-phenylpropyl substituent at position N1. It has a role as a NF-kappaB inhibitor. It is a diamine and a substituted aniline. It derives from a 1,2-phenylenediamine.


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)[H])COCCCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)[H])COCCCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and formyl respectively. It has the role of mouse metabolite . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC</smiles> is a member of quinazolines, a member of piperazines, a member of furans and a primary amino compound. It has a role as an antineoplastic agent, an antihypertensive agent and an alpha-adrenergic antagonist.


The molecule <smiles>Nc1c(O)cccc1C(O)=O</smiles> <smiles>Nc1c(O)cccc1C(O)=O</smiles> is an  aminobenzoic acid that is benzoic acid substituted at C-2 by an amine group and at C-3 by a hydroxy group. It is an intermediate in the metabolism of the amino acid tryptophan. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is anthranilic acid . It is a conjugate acid of 3-hydroxyanthranilate . It is also related to or classified as aminobenzoic acid , monohydroxybenzoic acid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a branched tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-glucose backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has a role as an epitope.


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)CC3=CC=NC=C3</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)CC3=CC=NC=C3</smiles> is (3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C</smiles> is an organic heteropentacyclic compound resulting from the formal condensation of the 3-keto-aldehyde moiety of oxymetholone with hydrazine. Like oxymetholone, it is a synthetic anabolic steroid. It has both anabolic and androgenic properties, and has been used to treat hereditary angioedema and various vascular disorders. It has also been widely abused by professional athletes. It has a role as an androgen and an anabolic agent. It is a 17beta-hydroxy steroid, a tertiary alcohol, an anabolic androgenic steroid and an organic heteropentacyclic compound. It derives from an oxymetholone.


The molecule <smiles>COC(C)CCO</smiles> <smiles>COC(C)CCO</smiles> is A primary alcohol that is butane-1,3-diol in which the hydroxy group at position 3 is replaced by a methoxy group. Its functional parent is butane-1,3-diol . It is also related to or classified as primary alcohol  . It is also related to or classified as ether  .


The molecule <smiles>CC(C)(C)/C(=N\\OC(=O)NC)/CSC</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime.


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC)COC(CCCCCCCCCCCCCCC)=O</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC)COC(CCCCCCCCCCCCCCC)=O</smiles> is A 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at posiitons 1 and 2 are specified respectively as hexadecanoyl and methyl. It has the role of mouse metabolite . It is also related to or classified as hexadecanoic acid  . It is also related to or classified as 1-acyl-2-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CC=C(C=C4)O)CC(C)C)CC(=O)N</smiles> is a homodetic cyclic peptide composed of L-alanyl, Lasparaginyl, L-prolylglycyl, L-leucyl, L-prolyl and L-tyrosyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCNP(=O)(N)NS(=O)(=O)O)N</smiles> is a tripeptide resulting from the formal condensation of the carboxy group of N(5)-[amino(sulfoamino)phosphoryl]-L-ornithine with the N-terminal amino group of L-alanyl-L-arginine. A toxin produced by cultured Pseudomonas syringae, the causal agent of halo blight disease in bean plants. It has a role as a bacterial metabolite, an antineoplastic agent and an EC 2.1.3.3 (ornithine carbamoyltransferase) inhibitor. It is a tripeptide and a member of guanidines. It derives from a sulfamic acid.


The molecule <smiles>CCOC(=O)C(C)\C=C\C</smiles> <smiles>CCOC(=O)C(C)\C=C\C</smiles> is an ethyl 2-methyl-3-pentenoate in which the double bond adopts a trans-configuration. It is also related to or classified as ethyl 2-methyl-3-pentenoate  .


The molecule <smiles>CC(=CCC1=C(C(=CC=C1)O)O)C</smiles> is any member of the class of catechols that is catechol in which the hydrogen at position 3 is substituted by an all-trans-polyprenyl group.


The molecule <smiles>C(OP(=O)(OCCN)O)[C@@H](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>C(OP(=O)(OCCN)O)[C@@H](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as (11Z,14Z)-icosadienoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has the role of mouse metabolite . Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid . Its functional parent is (11Z,14Z)-icosadienoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of  ribavirin 5'-monophosphate. It is the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CP(=O)(CCC(C(=O)[O-])[NH3+])[O-]</smiles> is conjugate base of phosphinothricin arising from deprotonation of the phosphinate function. It is a conjugate base of a glufosinate.


The molecule <smiles>CCC1=CC2=C(N=CN=C2S1)NNC3=C4C=CC=CC4=NC3=O</smiles> <smiles>CCC1=CC2=C(N=CN=C2S1)NNC3=C4C=CC=CC4=NC3=O</smiles> is 3-[(6-ethyl-4-thieno[2,3-d]pyrimidinyl)hydrazo]-2-indolone. Its functional parent is alpha-amino acid . It is also related to or classified as thienopyrimidine  . It is also related to or classified as organooxygen compound , organonitrogen compound .


The molecule <smiles>O1CC(C(O)C2=C1C=C(O)C=C2)C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1CC(C(O)C2=C1C=C(O)C=C2)C3=CC(OC)=C(OC)C=C3</smiles> is 3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,7-diol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](C(=O)N[C@](C)(C#N)C(C)C)OC1=C(C=C(C=C1)Cl)Cl</smiles> is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (S)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,R)-fenoxanil.


The molecule <smiles>CNC[C@@H](C1=CC(=C(C=C1)O)O)O</smiles> is the R-enantiomer of adrenaline. It is a hormone secreted by the adrenal glands resulting in the 'fight-or-flight' response. It has a role as a hormone, an adrenergic agonist, a vasodilator agent, an alpha-adrenergic agonist, a bronchodilator agent, a vasoconstrictor agent, a beta-adrenergic agonist, a sympathomimetic agent, a mydriatic agent and a mouse metabolite. It is a conjugate base of a (R)-adrenaline(1+). It is an enantiomer of a (S)-adrenaline.


The molecule <smiles>CC(=O)CO</smiles> <smiles>CC(=O)CO</smiles> is A propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is acetone . It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as primary alcohol  . It is also related to or classified as propanones , methyl ketone .


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)NC3=CC=CC=C3</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)NC3=CC=CC=C3</smiles> is 1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C</smiles> is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterotetracyclic compound, a methyl ester and an alkaloid ester.


The molecule <smiles>NCCOP(O)(=O)OC[C@H](N)C(O)=O</smiles> <smiles>NCCOP(O)(=O)OC[C@H](N)C(O)=O</smiles> is the L-enantiomer of serine phosphoethanolamine. It is also related to or classified as serine phosphoethanolamine  .


The molecule <smiles>CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C</smiles> is a steroid saponin that is (3beta,22E)-stigmasta-5,22-dien-3-ol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It is isolated from Symplocos lancifolia. It has a role as a metabolite. It is a member of phytosterols, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a stigmasterol. It derives from a hydride of a stigmastane.


The molecule <smiles>O([C@@H]1OC([C@H](O)C(O)[C@@H]1O)C)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4</smiles> <smiles>O([C@@H]1OC([C@H](O)C(O)[C@@H]1O)C)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4</smiles> is Catechin 3-O-alpha-L-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\1/C2=CC(=C(C(=C2C(=O)O1)C)O)O</smiles> is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite and a Penicillium metabolite. It is a gamma-lactone, a member of 2-benzofurans and a member of catechols.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O</smiles> is a glucotetrose consisting of alpha-D-glucopyranosyl, beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by three (1->4) glycosidic linkages. It derives from a beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp.


The molecule <smiles>CC(/C(=N/OC(=O)NC)/C)S(=O)(=O)C</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.


The molecule <smiles>CCOC(=O)C(C)\C=C/C</smiles> <smiles>CCOC(=O)C(C)\C=C/C</smiles> is an ethyl 2-methyl-3-pentenoate in which the double bond adopts a cis-configuration. It is also related to or classified as ethyl 2-methyl-3-pentenoate  .


The molecule <smiles>C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5CC(=O)OC5)C</smiles> is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a tetracyclic triterpenoid and a butan-4-olide.


The molecule <smiles>[H]C(=O)C(CCC(O)=O)C(O)=O</smiles> <smiles>[H]C(=O)C(CCC(O)=O)C(O)=O</smiles> is the 2-formyl derivative of glutaric acid. Its functional parent is glutaric acid . It is a conjugate acid of 2-formylglutarate(2-) . It is also related to or classified as aldehyde  . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .


The molecule <smiles>CCCOC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=CC=CC=C6C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O</smiles> is an organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal, a tertiary alcohol and an indolocarbazole.


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)CC3=CC=C(C=C3)OC</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)CC3=CC=C(C=C3)OC</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(C(C)C)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 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 24-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CCCCCC/C=C/CCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11E)-octadecadienoic acid. It is a conjugate acid of a (5Z,11E)-octadecadienoyl-CoA(4-).


The molecule <smiles>[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C(O)=O</smiles> is 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid. It is a conjugate acid of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate . It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid .


The molecule <smiles>C1=CC(=C(C=C1C(CO)O)O)O</smiles> is a tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. It has a role as a metabolite and a mouse metabolite. It is a member of catechols and a tetrol.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-indoleacrylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (E)-3-(indol-3-yl)acrylic acid.


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)S(=O)(=O)C3=CN(C=N3)C</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)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)O</smiles> is a member of the class of prostaglandins H that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroxy substituent at the 15S-position. It has a role as a human metabolite. It is a prostaglandins H, a secondary alcohol and an olefinic compound. It is a conjugate acid of a prostaglandin H3(1-).


The molecule <smiles>OC(=O)CCCCCCC1=CC=CC=C1</smiles> <smiles>OC(=O)CCCCCCC1=CC=CC=C1</smiles> is 7-phenyl heptanoic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C=CCl</smiles> is a monohaloethene that is ethene in which one of the hydrogens has been replaced by a chloro group. It has a role as a carcinogenic agent. It is a member of chloroethenes, a monohaloethene and a gas molecular entity.


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> is a flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester. It has a role as a coenzyme, a bacterial metabolite, a human metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a FMN(3-).


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 4-, 7-, 10-, 13- and 16-positions. It is a member of n-6 PUFA and a product of linoleic acid metabolism. It has the role of human metabolite . It has the role of Daphnia tenebrosa metabolite . It has the role of algal metabolite . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate . It is also related to or classified as omega-6 fatty acid , docosapentaenoic acid .


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])[O-]</smiles> is dianion of thiamine(1+) diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as a cofactor. It is a conjugate base of a thiamine(1+) diphosphate.


The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)C[NH2+]2)C4=CC=CC=C4</smiles> is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant.


The molecule <smiles>C(CN)OP(=O)(O)OC[C@H](O)COC(CCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>C(CN)OP(=O)(O)OC[C@H](O)COC(CCCCCCCCCCCCCCCCCCC)=O</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is icosanoic acid . It is also related to or classified as lysophosphatidylethanolamine 20:0  . It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC[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 (R)-3-hydroxybehenic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxydocosanoyl-CoA(4-).


The molecule <smiles>CC(=CCC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a decaprenyl diphosphate having (Z)-stereochemistry in all but one of the double bonds. It is a conjugate acid of a trans,poly-cis-decaprenyl diphosphate(3-).


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl</smiles> is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an aminopyrimidine, an aromatic ether, an organochlorine compound, a secondary amino compound, a member of piperidines and a sulfone.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprised of alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->2), (1->4) and (1->3). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCC/C=C\\C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is tetradecanoic acid (myristic acid) which has undergone formal dehydrogenation to introduce a double bond with Z configuration between positions 2 and 3. It is an alpha,beta-unsaturated monocarboxylic acid, a monounsaturated fatty acid and a long-chain fatty acid.


The molecule <smiles>C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])O)C)C)\\C)/C=C/C(C(C)(C)O)OC</smiles> is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxy group of globostellatic acid D. It is a conjugate base of a globostellatic acid D.


The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A 1-ribosyltriazole that is ribavirin in which the hydroxy group at the 5'-position is replaced by a phosphonooxy group. It is the active metabolite of the antiviral agent ribavirin. It has the role of antiviral agent . It has the role of drug metabolite . It has the role of EC 1.1.1.205 (IMP dehydrogenase) inhibitor . It has the role of human blood serum metabolite . Its functional parent is ribavirin . It is a conjugate acid of ribavirin 5'-monophosphate(2-) . It is also related to or classified as primary carboxamide  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as ribose monophosphate , aromatic amide , 1-ribosyltriazole .


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)S(=O)(=O)C3=C(ON=C3C)C</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)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)C(=C4C=C5C=CC([N+](=C5C=C4O3)CC)(C)C)C6=C(C=CC(=C6)C(=O)O)C(=O)O</smiles> is the para-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a xanthene dye, a dicarboxylic acid, an organic heteropentacyclic compound and an organic cation.


The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2C(=O)[O-])C3=CC(=C(C=C3)O)OC)/C=C/C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (-)-DCA-CC; major species at pH 7.3. It is a conjugate base of a (-)-DCA-CC. It is an enantiomer of a (+)-DCA-CC(2-).


The molecule <smiles>CC1=CC(=CC2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)OC</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at positions 1, chloro groups at positions 2 and 4, methoxy groups at positions 3 and 6 and a methyl group at position 8. It has a role as a fungal metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and an organochlorine compound.


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)([C@H](CO)O)O)N)O</smiles> is a member of the class of tetracenequinones that is the major metabolite of the anthracycline doxorubicin, a chemotherapeutic agent effective against a broad range of malignant neoplasms. It is thought to exhibit cardiotoxic properties. It has a role as a drug metabolite and a cardiotoxic agent. It is a member of p-quinones, an anthracycline antibiotic, a deoxy hexoside, an aminoglycoside, a member of tetracenequinones, a member of phenols, an aromatic ether and a polyol. It derives from a hydride of a tetracene.


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCCCC(O)=O</smiles> is an icosadienoic acid with double bonds at positions 11 and 14 (both Z). It has the role of metabolite . It is a conjugate acid of (11Z,14Z)-icosadienoate . It is also related to or classified as icosadienoic acid .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as oleoyl. It has the role of mouse metabolite . Its functional parent is oleic acid . It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>C1[C@@H]2N(C1=O)[C@H](/C(=C/C=O)/O2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a clavaldehyde.


The molecule <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has the role of mouse metabolite . Its functional parent is icosanoic acid . It is also related to or classified as lysophosphatidylethanolamine 20:0  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  .


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</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</smiles> is (3S,9S,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is an anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(d18:0/2-OH-26:0).


The molecule <smiles>[C@@H]1([C@@H]2[C@@H]([C@H](C(=O)O2)O)O[C@@H]1O)O</smiles> is a carbohydrate lactone obtained by intramolecular condensation of the 6-carboxy group with the 3-hydroxy group of alpha-mannofuranuronic acid. It has a role as a metabolite. It is a furofuran, a gamma-lactone and a carbohydrate lactone.


The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O</smiles> is the 1-alpha-anomer of D-glycero-D-manno-heptose 7-phosphate. It is a conjugate acid of D-glycero-alpha-D-manno-heptose 7-phosphate(2-) . It is also related to or classified as D-glycero-D-manno-heptose 7-phosphate  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position.  It is also related to or classified as oligosaccharide  . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


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)NC3=CC=C(C=C3)C(F)(F)F</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)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(N=C(C(=O)N1)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br</smiles> is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by 6-bromo-1H-indol-3-yl groups. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, an organobromine compound, a member of pyrazines and a lactam.


The molecule <smiles>NC1=NC=NC2=C1NC(=O)N2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC1=NC=NC2=C1NC(=O)N2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside triphosphate(4-) that is ATP with adenine bearing a single oxo substituent at position 8; major species present at pH 7.3. Its functional parent is ATP(4-) . It is also related to or classified as nucleoside 5'-triphoshate(4-)  .


The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])[O-])O</smiles> is dianion resulting from the reduction of all double bonds of sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-), in which all stereocenters have (R)-configuration.


The molecule <smiles>C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4([C@@H]5CC[C@@H](C([C@@]56[C@H](O6)C[C@@H]4[C@]3(CC2)C)(C)C)O)C)C)(C)C(=O)O</smiles> is a hexacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a hydroxy monocarboxylic acid and an epoxy monocarboxylic acid.


The molecule <smiles>CSCCC/C(=C/C(=O)O)/C(=O)O</smiles> is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of a 2-(2-methylthio)propylmaleate(2-).


The molecule <smiles>[NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O</smiles> <smiles>[NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O</smiles> is dicarboxylate anion of 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid. It is also related to or classified as tricarboxylic acid dianion .


The molecule <smiles>CCCCCC(=O)/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O</smiles> is a C20 hydroxy fatty acid having (5S)- and (6R)- -hydroxy groups as well as a 15-oxo group and (7E)- (9E)-, (11Z)- and (13E)-double bonds. It is a lipoxin, an oxo fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 15-oxolipoxin A4(1-).


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


The molecule <smiles>CC/C=C\\CC1C(CCC1=O)CC(=O)[O-]</smiles> is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of jasmonic acid; major species at pH 7.3. It has a role as a member of jasmonates.


The molecule <smiles>CC(=O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C</smiles> <smiles>CC(=O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C</smiles> is A dehydrovomifoliol that has S-configuration at the chiral centre. It has the role of plant metabolite . It is also related to or classified as dehydrovomifoliol  .


The molecule <smiles>C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)Cl</smiles> is the acid chloride of pentafluorobenzoic acid. It is a sensitive derivatising reagent for the analysis of amines, amides and phenols by electron capture gas chromatography. It has a role as a chromatographic reagent. It is an acyl chloride and a perfluorinated compound. It derives from a pentafluorobenzoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(=CC=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-beta-NAD; major species at pH 7.3. It is a conjugate base of a 2-hydro-beta-NAD.


The molecule <smiles>C(OP(=O)(OCCN)O)[C@@H](CO)OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O</smiles> <smiles>C(OP(=O)(OCCN)O)[C@@H](CO)OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11Z,14Z)-icosadienoyl. It has the role of mouse metabolite . Its functional parent is (11Z,14Z)-icosadienoic acid . It is also related to or classified as lysophosphatidylethanolamine 20:2  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>NC1=NC=NC2=C1NC(=O)N2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC1=NC=NC2=C1NC(=O)N2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-triphosphate that is ATP carrying an oxo group at position 8. Its functional parent is ATP . It is a conjugate acid of 8-oxo-ATP(4-) . It is also related to or classified as purine ribonucleoside 5'-triphosphate .


The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonate groups of Guinee green B(1+). It is a conjugate base of a Guinee green B(1+).


The molecule <smiles>C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is conjugate base of CDP-choline(1+) arising from deprotonation of the diphosphate function. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C1CC2=C(OC)C(=C(O)C=C2O)CC(O)=O)(C)C</smiles> <smiles>O1C(C1CC2=C(OC)C(=C(O)C=C2O)CC(O)=O)(C)C</smiles> is 2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-2-methoxyphenyl}acetic acid.  It is also related to or classified as phenols  . It is also related to or classified as phenylacetic acids .


The molecule <smiles>CC(=O)N[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an amino tetrasaccharide that is 2-acetamido-2-deoxy-D-glucitol which has been glycosylated at position 4 by a beta-D-mannopyranosyl group, which in turn has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is an amino tetrasaccharide, a member of acetamides and a mannooligosaccharide derivative.


The molecule <smiles>C[NH2+]CCC1=CNC2=C1C(=CC=C2)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of baeocystin; major species at pH 7.3. It is a conjugate base of a baeocystin.


The molecule <smiles>O([C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O([C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is 1-(beta-D-xylosyl)-N-oleoylsphingosine. Its functional parent is N-oleoylsphingosine . It is also related to or classified as xylosyl-beta-D-ceramide(d18:1(4E))  .


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](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at the 2' positions has been glycosylated by an alpha-L-fucopyranosyl group. It is the most abundant human milk oligosaccharide. It derives from a lactose and an alpha-L-fucose.


The molecule <smiles>C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@@H](CC2=CC(=C(C(=C2)OC)O)OC)COC(=O)C</smiles> is a lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols, a dimethoxybenzene and an acetate ester.


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is a fatty acyl-CoA(4-) that is the tetraanion of (15Z)-12-oxophyto-10,15-dienoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a (15Z)-12-oxophyto-10,15-dienoyl-CoA.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(CCC3=CC(O)=CC(O)=C3)C=CC2)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(CCC3=CC(O)=CC(O)=C3)C=CC2)C(O)=O</smiles> is 6-{3-[2-(3,5-dihydroxyphenyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CC(=CCC/C(=C/CC[C@](C)([C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C)O)/C)C</smiles> is a tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the 3R,3aR,5aR,7S,9aR,9bR-isomer). It is a secondary alcohol, a tertiary alcohol and a tricyclic triterpenoid.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxycytidine 5'-diphosphate (dCDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dCDP.


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</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</smiles> is (3S,9R,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O</smiles> is a pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It has a role as a water-soluble vitamin and a cofactor. It is a member of orthoquinones, a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinone(3-).


The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6S)-5-Acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C1=CC(=C(C=C1CO)O)C(=O)O</smiles> is a monohydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position. It derives from a salicylic acid.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ATP; major species present at pH 7.3. It has the role of cofactor . It has the role of human metabolite . It has the role of fundamental metabolite . It is also related to or classified as nucleoside 5'-triphoshate(4-)  .