EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:15479 - isobutyryl-CoA

ChEBI IDCHEBI:15479
ChEBI Nameisobutyryl-CoA
Stars
DefinitionA short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A.
Secondary ChEBI IDsCHEBI:1214, CHEBI:11629, CHEBI:12754, CHEBI:19712, CHEBI:41634
Last Modified18 August 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC25H42N7O17P3S
Net Charge0
Average Mass837.632
Monoisotopic Mass837.15707
SMILESCC(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
InChIInChI=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
InChIKeyAEWHYWSPVRZHCT-NDZSKPAWSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
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 Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
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) has role mouse metabolite (CHEBI:75771)
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 Relation(s)
(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  Source
2-Methylpropanoyl-CoAKEGG COMPOUND
2-Methylpropionyl-CoAKEGG COMPOUND
Isobutyryl-CoAKEGG COMPOUND
2-methylpropionyl-CoAChEBI
isobutanoyl-CoAChEBI
Manual XrefsDatabases
C00630KEGG COMPOUND
C00630KEGG COMPOUND
CO6PDBeChem
ISOBUTYRYL-COAMetaCyc
Isobutyryl-CoAWikipedia
HMDB0001243HMDB
Registry NumbersSources
Reaxys:78216Reaxys
CAS:15621-60-0ChemIDplus
Citations