CHEBI:137545 - pivaloyl-CoA

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ChEBI Name pivaloyl-CoA ChEBI ID CHEBI:137545 Definition A short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pivalic acid. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C26H44N7O17P3S Net Charge 0 Average Mass 851.653 Monoisotopic Mass 851.17273 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 SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O Metabolite of Species Details Rattus norvegicus (NCBI:txid10116) See: PubMed Roles Classification Chemical Role(s): acyl donor Any donor that can transfer acyl groups between molecular entities. (via acyl-CoA ) Biological Role(s): rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. View more via ChEBI Ontology ChEBI Ontology Outgoing 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 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 Sources 2,2-dimethylpropanoyl-CoA ChEBI 2,2-dimethylpropionyl-CoA ChEBI pivalyl-CoA ChEBI pivalyl-coenzyme A PDBeChem Manual Xref Database 52O PDBeChem View more database links Registry Numbers Types Sources 137415-16-8 CAS Registry Number ChemIDplus 22539663 Reaxys Registry Number Reaxys Citations Types Sources 12429869 PubMed citation Europe PMC 1891775 PubMed citation Europe PMC 22167181 PubMed citation Europe PMC 22803641 PubMed citation Europe PMC 25720495 PubMed citation Europe PMC 26134562 PubMed citation Europe PMC Last Modified 07 June 2024