CHEBI:15479 - isobutyryl-CoA

Main ChEBI Ontology Automatic Xrefs
ChEBI Name isobutyryl-CoA
ChEBI ID CHEBI:15479
Definition A short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:19712, CHEBI:41634, CHEBI:12754, CHEBI:11629, CHEBI:1214
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Formula C25H42N7O17P3S
Net Charge 0
Average Mass 837.62524
InChI InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
InChIKey AEWHYWSPVRZHCT-NDZSKPAWSA-N
SMILES CC(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]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing isobutyryl-CoA (CHEBI:15479) has functional parent coenzyme A (CHEBI:15346)
isobutyryl-CoA (CHEBI:15479) has functional parent isobutyric acid (CHEBI:16135)
isobutyryl-CoA (CHEBI:15479) has role human metabolite (CHEBI:77746)
isobutyryl-CoA (CHEBI:15479) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
isobutyryl-CoA (CHEBI:15479) is a short-chain fatty acyl-CoA (CHEBI:61905)
isobutyryl-CoA (CHEBI:15479) is conjugate acid of isobutyryl-CoA(4−) (CHEBI:57338)
Incoming (S)-3-hydroxyisobutyryl-CoA (CHEBI:28259) has functional parent isobutyryl-CoA (CHEBI:15479)
isobutyryl-CoA(4−) (CHEBI:57338) is conjugate base of isobutyryl-CoA (CHEBI:15479)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
2-Methylpropanoyl-CoA KEGG COMPOUND
2-Methylpropionyl-CoA KEGG COMPOUND
2-methylpropionyl-CoA ChEBI
isobutanoyl-CoA ChEBI
Isobutyryl-CoA KEGG COMPOUND
Database Links Databases
C00630 KEGG COMPOUND
CO6 PDBeChem
HMDB01243 HMDB
Isobutyryl-CoA Wikipedia
ISOBUTYRYL-COA MetaCyc
View more database links
Registry Numbers Types Sources
15621-60-0 CAS Registry Number ChemIDplus
78216 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
12359132 PubMed citation CiteXplore
17304052 PubMed citation CiteXplore
17955482 PubMed citation CiteXplore
3756180 PubMed citation CiteXplore
8557569 PubMed citation CiteXplore
Last Modified
04 August 2014