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CHEBI:15487 - isovaleryl-CoA

ChEBI IDCHEBI:15487
ChEBI Nameisovaleryl-CoA
Stars
DefinitionA methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A.
Secondary ChEBI IDsCHEBI:1598, CHEBI:11856, CHEBI:14481, CHEBI:20126
Last Modified5 August 2021
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC26H44N7O17P3S
Net Charge0
Average Mass851.659
Monoisotopic Mass851.17272
SMILESCC(C)CC(=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/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
InChIKeyUYVZIWWBJMYRCD-ZMHDXICWSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Bacillus methanolicus (ncbitaxon:1471) - MetaboLights (MTBLS228) From MetaboLights
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)
isovaleryl-CoA (CHEBI:15487) has functional parent butyryl-CoA (CHEBI:15517)
isovaleryl-CoA (CHEBI:15487) has functional parent isovaleric acid (CHEBI:28484)
isovaleryl-CoA (CHEBI:15487) has role mouse metabolite (CHEBI:75771)
isovaleryl-CoA (CHEBI:15487) is a methylbutanoyl-CoA (CHEBI:25286)
isovaleryl-CoA (CHEBI:15487) is a short-chain fatty acyl-CoA (CHEBI:61905)
isovaleryl-CoA (CHEBI:15487) is conjugate acid of isovaleryl-CoA(4−) (CHEBI:57345)
Incoming Relation(s)
isovaleryl-CoA(4−) (CHEBI:57345) is conjugate base of isovaleryl-CoA (CHEBI:15487)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-Methylbutanoyl-CoAKEGG COMPOUND
Isovaleryl-CoAKEGG COMPOUND
S-(3-methylbutanoyl)-coenzyme AChemIDplus
β-methylbutanoyl-CoAChEBI
β-methylbutanoyl-coenzyme AChEBI
3-methylbutyryl-CoAChEBI
Manual XrefsDatabases
C02939KEGG COMPOUND
IVCPDBeChem
LMFA07050336LIPID MAPS
FDB022430FooDB
HMDB0001113HMDB
Isovaleryl-CoAWikipedia
145017ChemSpider
Registry NumbersSources
Reaxys:78268Reaxys
CAS:6244-91-3ChemIDplus
Citations