Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 05:43:24 UTC |
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Update Date | 2016-11-09 01:21:18 UTC |
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Accession Number | CHEM035389 |
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Identification |
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Common Name | Benzoyl-CoA |
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Class | Small Molecule |
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Description | |
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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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4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(benzoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate | HMDB | 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(benzoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate | HMDB | 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(benzoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid | HMDB | Benzoyl CoA | HMDB | Benzoyl coenzyme A | HMDB | Benzoyl-S-CoA | HMDB | Benzoyl-S-coenzyme A | HMDB | S-Benzoate | HMDB | S-Benzoate coenzyme A | HMDB | S-Benzoic acid | HMDB | Benzoyl-coenzyme A | HMDB | Benzoyl-coenzyme A, 14C-labeled | HMDB | Benzoyl-CoA | MeSH |
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Chemical Formula | C28H40N7O17P3S |
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Average Molecular Mass | 871.640 g/mol |
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Monoisotopic Mass | 871.141 g/mol |
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CAS Registry Number | 6756-74-7 |
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IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(benzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid |
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Traditional Name | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(benzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid |
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SMILES | CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1 |
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InChI Key | VEVJTUNLALKRNO-VBDPZXIHSA-N |
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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 diphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside 3',5'-bisphosphate
- Ribonucleoside 3'-phosphate
- Pentose-5-phosphate
- Pentose phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Pentose monosaccharide
- Organic pyrophosphate
- Monosaccharide phosphate
- Purine
- Thiobenzoic acid or derivatives
- Imidazopyrimidine
- Benzoic acid or derivatives
- Benzoyl
- Monoalkyl phosphate
- Aminopyrimidine
- Monocyclic benzene moiety
- Fatty amide
- Imidolactam
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Benzenoid
- Alkyl phosphate
- Phosphoric acid ester
- Pyrimidine
- Tetrahydrofuran
- Heteroaromatic compound
- Imidazole
- Azole
- Secondary alcohol
- Secondary carboxylic acid amide
- Thiocarboxylic acid ester
- Carboxamide group
- Amino acid or derivatives
- Carbothioic s-ester
- Thiocarboxylic acid or derivatives
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organosulfur compound
- Carbonyl group
- Organic nitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Organic oxide
- Primary amine
- Alcohol
- Amine
- Organonitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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 | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1912000120-cbb39dff734e1adde8e3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0912000000-0ef2647325b8580add2b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1911000000-83dcad60e9c329abbcf0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05x0-4921141540-34d9fb8e42da343ab3a5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-4911010000-fd7d17037de7f1258ea6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057i-4900000000-bf29f9ae8a60109610e9 | Spectrum |
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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 | HMDB0002252 |
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FooDB ID | FDB022929 |
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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 | 6574 |
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PDB ID | Not Available |
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Wikipedia Link | Benzoyl-CoA |
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Chemspider ID | 388384 |
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ChEBI ID | 15515 |
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PubChem Compound ID | 439248 |
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Kegg Compound ID | C00512 |
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YMDB ID | Not Available |
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ECMDB ID | ECMDB02252 |
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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 | |
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