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CHEBI:15476 - 2-methylacetoacetyl-CoA
| Formula | C26H42N7O18P3S |
| Net Charge | 0 |
| Average Mass | 865.642 |
| Monoisotopic Mass | 865.15199 |
| SMILES | CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 |
| InChI | InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1 |
| InChIKey | NHNODHRSCRALBF-NQNBQJKNSA-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) |
| 2-methylacetoacetyl-CoA (CHEBI:15476) has functional parent butyryl-CoA (CHEBI:15517) |
| 2-methylacetoacetyl-CoA (CHEBI:15476) has role mouse metabolite (CHEBI:75771) |
| 2-methylacetoacetyl-CoA (CHEBI:15476) is a 3-oxo-fatty acyl-CoA (CHEBI:15489) |
| 2-methylacetoacetyl-CoA (CHEBI:15476) is conjugate acid of 2-methylacetoacetyl-CoA(4−) (CHEBI:57335) |
| Incoming Relation(s) |
| 2-methylacetoacetyl-CoA(4−) (CHEBI:57335) is conjugate base of 2-methylacetoacetyl-CoA (CHEBI:15476) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 2-Methylacetoacetyl-CoA | KEGG COMPOUND |
| 2-Methyl-3-acetoacetyl-CoA | KEGG COMPOUND |
| 2-methyl-3-acetoacetyl-CoA | ChEBI |
| 2-methylacetoacetyl-coenzyme A | ChEBI |
| 2-methyl-3-acetoacetyl-coenzyme A | ChEBI |
| Citations |
|---|