mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C(N)=O</smiles> is A zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C1[C@@H](C(=O)NO1)N</smiles> is a 4-amino-1,2-oxazolidin-3-one that has S configuration. An antibiotic isolated from Erwinia uredovora. It has a role as an anticonvulsant, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor and an anti-HIV agent. It is an enantiomer of a D-cycloserine.
The molecule <smiles>[O-]S([O-])=O</smiles> is A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). It is also related to or classified as sulfur oxoanion, sulfur oxide, divalent inorganic anion.
The molecule <smiles>CC(=C)C(COP(O)(=O)OP(O)(O)=O)CC=C(C)C</smiles> is the O-diphospho derivative of lavandulol. Its functional parent is lavandulol. It is a conjugate acid of lavandulyl diphosphate(3-). It is also related to or classified as alkyl diphosphate.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde. Its functional parent is 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholest-7-en-3beta-ol.  It is also related to or classified as 3beta-sterol . It is also related to or classified as steroid aldehyde.
The molecule <smiles>CCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)OC)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a beta-D-glucose.
The molecule <smiles>O(C=1C=C(CCNCCC[C@@](C2=CC(OC)=C(OC)C=C2)(C(C)C)C#N)C=CC1OC)C</smiles> is 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile that has S configuration. It is also related to or classified as 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile .
The molecule <smiles>C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 2' via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C)C</smiles> is a steroid glucuronide anion that is the conjugate base of lithocholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a lithocholic acid 3-O-(beta-D-glucuronide).
The molecule <smiles>C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2[C@H](O)[C@@H](C)O[C@H](C)c2c(O)c2c(O)cc(O)cc12</smiles> is A phenolate anion that is the conjugate base of protoaphin aglucone, obtained by deprotonation of the phenolic hydroxy group at position 7'; major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C1CCC2=C(C1)C=CC(=C2)C(=O)O</smiles> is a monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group. It is a member of tetralins and a monocarboxylic acid.
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 polyprenol diphosphate compound having ten prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C=CC(=C3)O)CC=C(C)C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 4. It has been isolated from the stems of Cratoxylum cochinchinense It has a role as a metabolite and a plant metabolite. It is a member of xanthones and a member of phenols.
The molecule <smiles>C(C(O)=O)CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of arachidonic acid. It has the role of mammalian metabolite. Its functional parent is arachidonic acid. It is a conjugate acid of N-arachidonoyl-gamma-aminobutyrate. It is also related to or classified as N-acyl-gamma-aminobutyric acid . It is also related to or classified as fatty amide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of alpha-linolenoyl-CoA. It is a conjugate base of an alpha-linolenoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is an N-acylsphingosine in which the ceramide N-acyl group is specified as 30-[(9Z,12Z)-octadeca-9,12-dienoyloxy]triacontanoyl. It is a N-acylsphingosine and an omega-linoleoyloxy-O-ultra-long chain acylceramide.
The molecule <smiles>C([C@H](C=O)O)OP(=O)([O-])[O-]</smiles> is dianion of D-glyceraldehyde 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-glyceraldehyde 3-phosphate.
The molecule <smiles>COc1cc2[C@@H]3CC[C@@]4(C)[C@H](CCC4=O)[C@@H]3CCc2cc1OS(O)(=O)=O</smiles> is 2-methoxyestrone 3-sulfate. Its functional parent is estrone. It is also related to or classified as steroid sulfate.
The molecule <smiles>C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC(=O)O</smiles> is a 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring. It has a role as an Escherichia coli metabolite. It derives from a carbamic acid. It is a conjugate acid of a 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-).
The molecule <smiles>CC1=CC(=C(C=C1)C)N=C=O</smiles> is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5. It has a role as a hapten.
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A methyl glycoside comprising methyl beta-D-glucoside having an beta-D-galactosyl residue at the 4-position. Its functional parent is beta-lactose. It is also related to or classified as methyl glycoside, disaccharide derivative.
The molecule <smiles>O(C=1C=C(C=CC1)/C=C(\O)/C(O)=O)C</smiles> is (2Z)-2-hydroxy-3-(3-methoxyphenyl)prop-2-enoic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCC(O)=O</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has the role of mammalian metabolite. Its functional parent is 12(S)-HPETE. It is a conjugate acid of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate.  It is also related to or classified as N-acylglycine . It is also related to or classified as hydroperoxy fatty amide.
The molecule <smiles>C1=C(C=C(C=C1O)O)C(=O)O</smiles> is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from a benzoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified respectively as arachidonoyl and palmityl. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and an arachidonic acid.
The molecule <smiles>COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O</smiles> is conjugate acid of 6-O-methylnorlaudanosoline arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of 6-O-methylnorlaudanosoline. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has the role of metabolite. It has the role of mouse metabolite. Its functional parent is 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-). It is also related to or classified as cholestanoyl-CoA.
The molecule <smiles>CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]</smiles> is the iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an antiglaucoma drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an iodide salt and a quaternary ammonium salt. It contains an ecothiopate.
The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O</smiles> is a semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. It has a role as an antimicrobial agent and an antibacterial drug. It is a semisynthetic derivative, a beta-lactam antibiotic allergen, a cephalosporin, a carboxylic acid, a member of thiophenes and an azabicycloalkene. It is a conjugate acid of a cefalotin(1-).
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is dianion of N-acetyl-D-glucosamine 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a plant metabolite, a marine metabolite and an algal metabolite.
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)CC(C)(C(=O)O)O)O</smiles> is an acyl-CoA having citramalyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a citramalyl-CoA(5-).
The molecule <smiles>C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3</smiles> is a monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a herbicide. It is a monoterpenoid and a cyclic dicarboxylic anhydride.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide).
The molecule <smiles>OCC1OC(=O)C(O)C(O)C1O</smiles> is an aldonolactone obtained by formal oxidation of the anomeric position of any aldopyranose. It is also related to or classified as delta-lactone . It is also related to or classified as aldonolactone.
The molecule <smiles>C/C(=C\\C(=O)[O-])/C(=O)[O-]</smiles> is a dicarboxylic acid dianion that is the conjugate base of mesaconic acid. It has a role as a human metabolite and a plant metabolite. It derives from a fumarate(2-). It is a conjugate base of a mesaconic acid.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Na+].[Na+].[Na+]</smiles> is the dihydrate of trisodium citrate. It has a role as an anticoagulant. It contains a sodium citrate.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C</smiles> is a steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24.
The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)N[C@H](C(O)=O)C</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has the role of mammalian metabolite. Its functional parent is 12(S)-HPETE. It is a conjugate acid of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid .  It is also related to or classified as N-acyl-L-alanine . It is also related to or classified as hydroperoxy fatty amide.
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]2C(=O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O</smiles> is a three-membered linear oligosaccharide sulfate that consists of a 2-O-sulfo-L-idopyranuronic acid residue flanked by two 6-O-sulfo-2-(sulfoamino)-D-glucopyranose residues, connected via alpha-(1->4)-linkages.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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 tetraanion of icosanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-).
The molecule <smiles>O=C(C1=C(O[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)C=C(OC)C=C1)CC3=CC=C(O)C=C3</smiles> is Amycolabenzoside A. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A cholestanoid that is 5beta-cholestan-26-al substituted by hydroxy groups at positions 3, 7 and 12 respectively. It has the role of human metabolite.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as steroid aldehyde, 12alpha-hydroxy steroid, 26-oxo steroid, cholestanoid.
The molecule <smiles>C1=C(C(=O)C=C(C1O)C=CC(=O)O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl group. It has a role as a plant metabolite. It is an enone, an enol, a secondary alcohol, an alpha,beta-unsaturated monocarboxylic acid and a member of cyclohexenones. It derives from an acrylic acid.
The molecule <smiles>C1=CC=C(C=C1)C(Cl)(Cl)Cl</smiles> is an organochlorine compound that is toluene in which all three hydrogens of the methyl group have been replaced by chlorines. It is used as an intermediate in organic synthesis and dye chemistry. It has a role as a carcinogenic agent. It is a member of benzenes, a volatile organic compound and an organochlorine compound.
The molecule <smiles>O(C=1C=C(CCNCCC[C@](C2=CC(OC)=C(OC)C=C2)(C(C)C)C#N)C=CC1OC)C</smiles> is 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile that has R configuration. It is also related to or classified as 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile .
The molecule <smiles>NP(=N)=N</smiles> is a phosphorus molecular entity that is phosphine in which the hydrogens are substituted by two imino groups and an amino group. It is a phosphorus molecular entity and a nitrogen molecular entity.
The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCCCC)C</smiles> is BE-43547-A2. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-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>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)N)O)O)N)O)O)[C@@H](CO)O)O)O</smiles> is an amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595.
The molecule <smiles>CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is a tergitol polymer consisting of nonylbenzene with a nine-membered poly(ethylene glycol) moiety attached at position 4. It has a role as a nonionic surfactant and a contraceptive drug.
The molecule <smiles>CC1C2=CN=CC(=C2CC(=O)N1)OC</smiles> is a 2,7-naphthyridine derivative that is 1,4-dihydro-2,7-naphthyridin-3(2H)-one which is substituted at positions 1 and 5 by methyl and methoxy groups, respectively. It derives from a hydride of a 2,7-naphthyridine.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCS(O)(=O)=O)=O</smiles> is A fatty acid-taurine conjugate derived from arachidonic acid. It has the role of mouse metabolite. Its functional parent is arachidonic acid. It is a conjugate acid of N-arachidonoyltaurine(1-). It is also related to or classified as fatty acid-taurine conjugate .
The molecule <smiles>NC1C(=O)C=CC=C1C(O)=O</smiles> is an oxo carboxylic acid that is the 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilic acid. It is a conjugate acid of 2,3-dihydro-3-oxoanthranilate. It is also related to or classified as oxo carboxylic acid, amino acid.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4=O)O</smiles> is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-oxocyclohex-1-ene-1-carboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 6-oxocyclohex-1-ene-1-carbonyl-CoA(4-).
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O</smiles> is hexaanion of 1D-myo-inositol 1,4,5-trisphosphate arising from glabal 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 1D-myo-inositol 1,4,5-trisphosphate.
The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is A quaternary ammonium ion obtained by the protonation of the carboxy function of N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate acid of N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>[C-]#N.[K+]</smiles> is a cyanide salt containing equal numbers of potassium cations and cyanide anions. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor, an EC 1.15.1.1 (superoxide dismutase) inhibitor and a neurotoxin. It is a cyanide salt, a one-carbon compound and a potassium salt.
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N</smiles> is a pyrazolone, a member of the class of pyrazoles that is antipyrine substituted at C-4 by an amino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a drug metabolite and a marine xenobiotic metabolite. It is a primary amino compound and a pyrazolone. It derives from an antipyrine.
The molecule <smiles>C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C</smiles> is A bile acid glycine conjugate having cholic acid as the bile acid component. It has the role of human metabolite. Its functional parent is cholic acid. Its functional parent is glycochenodeoxycholic acid. It is a conjugate acid of glycocholate. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>C[C@H]1CC/C=C(/C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O1)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C)C)C)\\C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an antineoplastic agent, an actin polymerisation inhibitor, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
The molecule <smiles>C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C</smiles> is an organic phosphonate that is the disoproxil ester of tenofovir. A prodrug for tenofovir, an HIV-1 reverse transcriptase inhibitor, tenofovir disoproxil is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a tenofovir (anhydrous).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).