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CHEBI:137545 - pivaloyl-CoA
| Formula | C26H44N7O17P3S |
| Net Charge | 0 |
| Average Mass | 851.659 |
| Monoisotopic Mass | 851.17272 |
| SMILES | CC(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/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,17-,18-,19+,23-/m1/s1 |
| InChIKey | FCMKBHDFOPWWQK-NDZSKPAWSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Rattus norvegicus (ncbitaxon:10116) | - | PubMed (1891775) |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| Biological Roles: | xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| pivaloyl-CoA (CHEBI:137545) has functional parent pivalic acid (CHEBI:45133) |
| pivaloyl-CoA (CHEBI:137545) has role rat metabolite (CHEBI:86264) |
| pivaloyl-CoA (CHEBI:137545) has role xenobiotic metabolite (CHEBI:76206) |
| pivaloyl-CoA (CHEBI:137545) is a methyl-branched fatty acyl-CoA (CHEBI:25271) |
| pivaloyl-CoA (CHEBI:137545) is a saturated fatty acyl-CoA (CHEBI:231546) |
| pivaloyl-CoA (CHEBI:137545) is a short-chain fatty acyl-CoA (CHEBI:61905) |
| pivaloyl-CoA (CHEBI:137545) is conjugate acid of pivaloyl-CoA(4−) (CHEBI:136712) |
| Incoming Relation(s) |
| pivaloyl-CoA(4−) (CHEBI:136712) is conjugate base of pivaloyl-CoA (CHEBI:137545) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(2,2-dimethylpropanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate) |
| Synonyms | Source |
|---|---|
| 2,2-dimethylpropanoyl-CoA | ChEBI |
| pivalyl-CoA | ChEBI |
| pivalyl-coenzyme A | PDBeChem |
| 2,2-dimethylpropionyl-CoA | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| 52O | PDBeChem |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22539663 | Reaxys |
| CAS:137415-16-8 | ChemIDplus |
| Citations |
|---|