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CHEBI:15515 - benzoyl-CoA
| Formula | C28H40N7O17P3S |
| Net Charge | 0 |
| Average Mass | 871.649 |
| Monoisotopic Mass | 871.14142 |
| 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)c1ccccc1 |
| InChI | 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 |
| InChIKey | VEVJTUNLALKRNO-TYHXJLICSA-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 Role: | mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| benzoyl-CoA (CHEBI:15515) has functional parent benzoic acid (CHEBI:30746) |
| benzoyl-CoA (CHEBI:15515) has role mouse metabolite (CHEBI:75771) |
| benzoyl-CoA (CHEBI:15515) is a benzoyl-CoAs (CHEBI:22736) |
| benzoyl-CoA (CHEBI:15515) is conjugate acid of benzoyl-CoA(4−) (CHEBI:57369) |
| Incoming Relation(s) |
| 2-fluorobenzoyl-CoA (CHEBI:27490) has functional parent benzoyl-CoA (CHEBI:15515) |
| 2-hydroxybenzoyl-CoA (CHEBI:32587) has functional parent benzoyl-CoA (CHEBI:15515) |
| 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA (CHEBI:49178) has functional parent benzoyl-CoA (CHEBI:15515) |
| 2,4-dichlorobenzoyl-CoA (CHEBI:15470) has functional parent benzoyl-CoA (CHEBI:15515) |
| 3-fluorobenzoyl-CoA (CHEBI:28042) has functional parent benzoyl-CoA (CHEBI:15515) |
| 3-hydroxybenzoyl-CoA (CHEBI:15484) has functional parent benzoyl-CoA (CHEBI:15515) |
| 4-chlorobenzoyl-CoA (CHEBI:15498) has functional parent benzoyl-CoA (CHEBI:15515) |
| 4-fluorobenzoyl-CoA (CHEBI:27677) has functional parent benzoyl-CoA (CHEBI:15515) |
| 4-hydroxybenzoyl-CoA (CHEBI:15500) has functional parent benzoyl-CoA (CHEBI:15515) |
| anthraniloyl-CoA (CHEBI:15472) has functional parent benzoyl-CoA (CHEBI:15515) |
| benzoyl-CoA(4−) (CHEBI:57369) is conjugate base of benzoyl-CoA (CHEBI:15515) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate) |
| Synonyms | Source |
|---|---|
| S-Benzoate coenzyme A | KEGG COMPOUND |
| Benzoyl-CoA | KEGG COMPOUND |
| S-benzoyl-coenzyme A | ChEBI |
| benzoyl-coenzyme A | ChEBI |
| benzoyl-S-coenzyme A | ChEBI |
| benzoyl coenzyme A | PDBeChem |
| Citations |
|---|