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CHEBI:27388 - benzoylacetyl-CoA
| Formula | C30H42N7O18P3S |
| Net Charge | 0 |
| Average Mass | 913.686 |
| Monoisotopic Mass | 913.15199 |
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1 |
| InChI | InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1 |
| InChIKey | NHDPIYICCBKNNJ-FUEUKBNZSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Mus musculus (ncbitaxon:10090) | - | PubMed (19425150) | Source: BioModels - MODEL1507180067 |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| Biological Roles: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| benzoylacetyl-CoA (CHEBI:27388) has functional parent 3-oxo-3-phenylpropionic acid (CHEBI:28759) |
| benzoylacetyl-CoA (CHEBI:27388) has role metabolite (CHEBI:25212) |
| benzoylacetyl-CoA (CHEBI:27388) has role mouse metabolite (CHEBI:75771) |
| benzoylacetyl-CoA (CHEBI:27388) is a acyl-CoA (CHEBI:17984) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| Benzoyl acetyl-CoA | KEGG COMPOUND |
| Benzoyl acetyl coenzyme A | KEGG COMPOUND |
| Benzoylacetyl-Coenzyme A | UM-BBD |
| 3-oxo-3-phenylpropionyl-CoA | ChEBI |
| 3-oxo-3-phenylpropionyl-coenzyme A | ChEBI |
| Citations |
|---|