Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:47:14 UTC |
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Update Date | 2016-11-09 01:22:35 UTC |
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Accession Number | CHEM042009 |
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Identification |
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Common Name | 4-(2'-carboxyphenyl)-4-oxobutyryl-CoA |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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2-[4-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoic acid | Generator | 2-[4-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-4-oxobutanoyl]benzoate | Generator | 2-[4-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-4-oxobutanoyl]benzoic acid | Generator |
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Chemical Formula | C32H39N7O20P3S |
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Average Molecular Mass | 966.680 g/mol |
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Monoisotopic Mass | 966.121 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-[4-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate |
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Traditional Name | 2-{4-[(2-{[3-({4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene}amino)-1-oxidopropylidene]amino}ethyl)sulfanyl]-4-oxobutanoyl}benzoate |
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SMILES | CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12)C(O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)C1=CC=CC=C1C([O-])=O |
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InChI Identifier | InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5 |
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InChI Key | KVAQAPQXOXTRAE-UHFFFAOYSA-I |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl thioesters |
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Direct Parent | Acyl CoAs |
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Alternative Parents | |
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Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside diphosphate
- Pentose phosphate
- Pentose-5-phosphate
- Ribonucleoside 3'-phosphate
- Alkyl-phenylketone
- N-glycosyl compound
- Glycosyl compound
- Butyrophenone
- Beta amino acid or derivatives
- Monosaccharide phosphate
- Organic pyrophosphate
- 6-aminopurine
- Imidazopyrimidine
- Phenylketone
- Benzoic acid
- Purine
- Benzoic acid or derivatives
- Aryl alkyl ketone
- Aryl ketone
- Benzoyl
- Aminopyrimidine
- Monocyclic benzene moiety
- Alkyl phosphate
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Imidolactam
- Fatty amide
- Phosphoric acid ester
- Benzenoid
- Pyrimidine
- Heteroaromatic compound
- Imidazole
- Tetrahydrofuran
- Azole
- Carbothioic s-ester
- Carboxamide group
- Amino acid or derivatives
- Amino acid
- Ketone
- Thiocarboxylic acid ester
- Secondary alcohol
- Secondary carboxylic acid amide
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carbonyl group
- Primary amine
- Organic oxygen compound
- Organopnictogen compound
- Amine
- Organic oxide
- Alcohol
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic anion
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Not Available |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0304165 |
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FooDB ID | FDB030478 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 25245100 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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