mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C(C(=C1CC)NC(CCl)=O)CC</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2,6-diethylaniline. It has the role of genotoxin. It has the role of carcinogenic agent. It has the role of human xenobiotic metabolite. It has the role of fungal xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It has the role of rat metabolite. Its functional parent is chloroacetic acid. It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic amide.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)C(=O)[O-])O)O</smiles> is a 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3,4-dihydroxyphenylpyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3,4-dihydroxyphenylpyruvic acid.
The molecule <smiles>C1=CC=C(C=C1)/C(/C=2C=C(C=CC2N)Cl)=N/N=C(/C3=CC=CC=C3O)\O</smiles> is KBH. It has the role of probe. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H]4CSC(=N4)C5=NC6=C(S5)C=C(C=C6)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-firefly luciferin. It derives from an ent-Photinus luciferin. It is a conjugate acid of a L-firefly luciferyl-CoA(3-).
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-myristoyl-sn-glycerol 3-phosphate. It is an anionic phospholipid and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-myristoyl-sn-glycerol 3-phosphate.
The molecule <smiles>OC(=O)C[C@H](N)CC1=CC=C(O)C=C1</smiles> is (R)-3-Amino-4-(4-hydroxyphenyl)butanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(C)[C@H](/C(=C\\C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O</smiles> is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the active R-enantiomer of diniconazole. A fungicide used to control a range of diseases including mildew, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol, a conazole antifungal agent and a conazole fungicide. It is an enantiomer of a (S)-diniconazole.
The molecule <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@@]([C@@H](C1)C)(OC(=O)C)C)=O)=O)=O</smiles> is A pyrrolizine alkaloid that is onetine in which the hydroxy hydrogen has been replaced by an acetyl group. It has the role of Jacobaea metabolite. Its functional parent is onetine. It is also related to or classified as diol .  It is also related to or classified as acetate ester .  It is also related to or classified as enone . It is also related to or classified as pyrrolizine alkaloid, tertiary amino compound, macrocyclic lactone, organic heterobicyclic compound.
The molecule <smiles>CN[C@@]1(CCCCC1=O)C2=CC=CC=C2Cl</smiles> is the S- (more active) enantiomer of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It is an enantiomer of a (R)-ketamine.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 5-fluorouracil as the pyrimidine component. It has the role of drug metabolite. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as organofluorine compound . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)CO</smiles> is A 1-n-hexadecyl analogue of an optically active alkylglycerol compound. Its functional parent is glycerol. It is also related to or classified as 1-O-alkyl-sn-glycerol . It is also related to or classified as 1-O-palmitylglycerol .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is 5alpha-ergosta-7,22-diene-3beta,5-diol. It is also related to or classified as 3beta-sterol . It is also related to or classified as 5alpha-hydroxy steroid.
The molecule <smiles>C1[C@H](CN[C@H]1C(=O)O)O</smiles> is a 4-hydroxy-D-proline in which the hydroxy group at position 4 has R-configuration. It has a role as a metabolite and a mouse metabolite. It is a tautomer of a cis-4-hydroxy-D-proline zwitterion.
The molecule <smiles>OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl</smiles> is an alanine derivative that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is also related to or classified as dichlorobenzene . It is also related to or classified as quinolines, N-acyl-amino acid.
The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3C(C(=CCN(CC3)C)COC([C@@]([C@@H](C2)C)(OC(=O)C)C)=O)=O)=O</smiles> is A pyrrolizine alkaloid that is otosenine in which the hydroxy hydrogen has been replaced by an acetyl group. It has the role of Jacobaea metabolite. Its functional parent is otosenine.   It is also related to or classified as acetate ester .  It is also related to or classified as enone . It is also related to or classified as spiro-epoxide, pyrrolizine alkaloid, tertiary amino compound, macrocyclic lactone, organic heterobicyclic compound.
The molecule <smiles>OC(=O)C[C@@H](N)CC1=CC=CC=C1</smiles> is (3S)-3-Amino-4-phenylbutanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5</smiles> is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-leucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin.
The molecule <smiles>O(C(C(OC(C(O[H])([H])[H])([H])[H])([H])[H])(C([H])([H])[H])[H])C(C(O[H])([H])[H])([H])[H]</smiles> is pluronic F-127 is a non-ionic surfactant and a member of the poloxamer family. It is widely used in biological, biochemical, and pharmaceutical applications for its amphiphilic properties, which allow it to stabilize hydrophobic molecules in aqueous environments, act as a solubilizer, or serve as a component in hydrogels. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)(C=C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)OC)C4=CN(C5=CC=CC=C54)C(C)(C)C=C)OC</smiles> is a member of the class of asterriquinones that is asterriquinone in which the hydrogens of both of the hydroxy groups have replaced by methyl groups.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)([O-])OP(=O)([O-])[O-]</smiles> is trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate. It is a tautomer of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-).
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has the role of progestogen. It has the role of human metabolite. Its functional parent is progesterone. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as 20-oxo steroid, C21-steroid hormone.
The molecule <smiles>[Cu++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is the pentahydrate of copper(2+) sulfate. A bright blue crystalline solid. It is also related to or classified as hydrate, metal sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position. Its functional parent is glycerol. It is a conjugate acid of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine .
The molecule <smiles>CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a peptide anion obtained by deprotonation of the three carboxy groups of N-acetyl-Asp-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu.
The molecule <smiles>C1CC(CCC1CN)C(=O)O</smiles> is a monocarboxylic acid. It has a role as an antifibrinolytic drug and a hematologic agent. It derives from a cyclohexanecarboxylic acid.
The molecule <smiles>N=1[C@@H](CC=2C=3C(NC2)=CC=CC3)C=[NH+][C@H](C1)C(C)C</smiles> is didehydrocampesine A(1+). It is also related to or classified as secondary ammonium ion . It is also related to or classified as piperazines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](CO)N</smiles> is a 2-amino-1-hydroxyoctadecan-3-one that has S-configuration. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a 3-dehydrosphinganinium(1+).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)O</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid, an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid and an enol. It derives from a N-acetyl-alpha-D-glucosamine.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O</smiles> is a quercetin O-glucoside in which a 4''-O-caffeoyl-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl moiety is attached respectively via a glycosidic linkage to positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a beta-D-glucoside, a quercetin O-glucoside, a cinnamate ester and a member of catechols. It derives from a trans-caffeic acid.
The molecule <smiles>CCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is 1-O-[(Z)-tetradec-1-enyl]-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phosphocholine. Its functional parent is glycerol. It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O</smiles> is A cyclodextrin composed of seven alpha-(1->4) linked D-glucopyranose units. It is also related to or classified as cyclodextrin.
The molecule <smiles>CN(CC(=O)O)C(=O)N</smiles> is the N-carbamoyl derivative of sarcosine. It derives from a member of N-methylglycines. It is a conjugate acid of a N-carbamoylsarcosinate.
The molecule <smiles>[O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O</smiles> is conjugate base of N-formimidoyl-L-aspartic acid. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>OC(=O)CC(=O)C(O)=O</smiles> is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has the role of geroprotector. It has the role of metabolite. Its functional parent is succinic acid. It is a conjugate acid of oxaloacetate(2-). It is also related to or classified as oxo dicarboxylic acid, C4-dicarboxylic acid.
The molecule <smiles>C1CCSC1</smiles> is tetrahydrothiophene. It is also related to or classified as saturated organic heteromonocyclic parent, tetrahydrothiophenes.
The molecule <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O</smiles> is A pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has the role of Jacobaea metabolite. It is also related to or classified as diol . It is also related to or classified as organochlorine compound .   It is also related to or classified as enone . It is also related to or classified as pyrrolizine alkaloid, tertiary amino compound, macrocyclic lactone, organic heterobicyclic compound.
The molecule <smiles>CN(C(=O)C(F)(F)F)[Si](C)(C)C</smiles> is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a trimethylsilyl group. N-methyl-N-(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a monocarboxylic acid amide, a N-silyl compound and a trifluoroacetamide.
The molecule <smiles>Oc1c(\C=C/C(=O)C([O-])=O)sc2ccccc12</smiles> is A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has Z-geometry. It is also related to or classified as 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate .
The molecule <smiles>[H+].[H+].C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid monoanion. It is a conjugate base of an isocitric acid. It is a conjugate acid of an isocitrate(2-).
The molecule <smiles>COC(=O)C(CC1=CN=CN1)N</smiles> is an alpha-amino acid ester that is the methyl ester of histidine. It has a role as a metabolite. It is an alpha-amino acid ester, a histidine derivative and a methyl ester.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N</smiles> is 5-methyldeoxycytidine 5'-(trihydrogen diphosphate). It is a conjugate acid of 5-methyldeoxycytidine 5'-diphosphate(3-). It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-diphosphate, 2'-deoxycytidine phosphate.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C</smiles> is A 3-oxo-5alpha- steroid that is zymosterol which has been substituted by a methyl group at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is zymosterol. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 2-methylpentanoyl-CoA(4-). It is also related to or classified as fatty acyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil. Derived from breakdown of an RNA molecule, typically a tRNA modified at position 54 (U to T). It derives from a ribothymidine. It is a conjugate acid of a TMP(2-).
The molecule <smiles>C/C=C\\1/CN2CC[C@@H]1[C@@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC</smiles> is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7S is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16S)-deshydroxymethyl-stemmadenine(1+).
The molecule <smiles>CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O</smiles> is 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-{[(S)-1-mesyl-2-piperidyl]carbonyl}-L-alanine.  It is also related to or classified as dichlorobenzene .  It is also related to or classified as sulfonamide . It is also related to or classified as N-acyl-L-amino acid, quinolines, N-acylpiperidine, non-proteinogenic amino acid derivative.
The molecule <smiles>OC(=O)CC(N)CC1=CC=C(O)C=C1</smiles> is 3-Amino-4-(4-hydroxyphenyl)butyric Acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is an androstane-3,17-dione with a 5beta-configuration. It has the role of mouse metabolite. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as androstane-3,17-dione .
The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychol-5-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychol-5-en-24-oyl-CoA.
The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2([C@@H](C(C1)=O)C)[H])(CC[C@@]4([C@@H](CCC=C(C)C)C)[H])[H])C)C</smiles> is A 3-dehydro-4-methylzymosterol in which the methyl substituent at position 4 has alpha configuration. It is an intermediate in the biosynthesis of cholesterol. It is also related to or classified as 3-dehydro-4-methylzymosterol .
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OP(=O)(O)O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C</smiles> is a member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group. It is a member of rifamycins, a N-iminopiperazine, a N-methylpiperazine, a cyclic ketal, a hydrazone, a semisynthetic derivative and a phosphate monoester. It derives from a rifampicin. It is a conjugate acid of a 21-phosphorifampicin(2-).
The molecule <smiles>[C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)OO)OO2)C/C=C\CCCC(O)=O</smiles> is A member of the class of prostaglandins G that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroperoxy substituent at the 15S-position. It is a conjugate acid of prostaglandin G3(1-). It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as prostaglandins G . It is also related to or classified as olefinic compound.
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[C@H](CCCCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxyoctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyoctanedioyl-CoA.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Quercetin 7-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(CC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)[O-])O)O</smiles> is a thromboxane anion that is the conjugate base of 18-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 18-hydroxythromboxane A2.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOCC(O)CO</smiles> is (9Z)-1-O-octadec-9-enyl glycerol. Its functional parent is glycerol. It is also related to or classified as alkylglycerol.
The molecule <smiles>C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C</smiles> is a 3-dehydro-4-methylzymosterol in which the methyl substituent at position 4 has alpha configuration. It is an intermediate in the biosynthesis of cholesterol.
The molecule <smiles>[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of 4-amino-4-deoxychorismic acid. It is a conjugate acid of 4-amino-4-deoxychorismate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>CC(=O)CC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O</smiles> is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 3-oxobutyl group. It has a role as a metabolite. It is an anthrafuran, a polyphenol, a lactol and a member of p-quinones. It is a conjugate acid of a hydroxyversicolorone(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as icosanoyl (arachidoyl). It derives from an icosanoic acid. It is a conjugate acid of a 1-icosanoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of hexadecanoic (palmitic) acid. It derives from a hexadecanoic acid. It is a conjugate acid of a hexadecanoyl-AMP(1-).
The molecule <smiles>OC(=O)CC(NC1=CC=C(C=C1)C=O)/C=C/C=C/CO</smiles> is (4E,6E)-3-(4-Formylanilino)-8-hydroxyocta-4,6-dienoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside betaine.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is erythromycin A 2'-propanoate. Its functional parent is erythromycin A. It is also related to or classified as erythromycin derivative.