CHEBI:15487 - isovaleryl-CoA

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ChEBI Name isovaleryl-CoA
ChEBI ID CHEBI:15487
Definition A methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:11856, CHEBI:1598, CHEBI:14481, CHEBI:20126
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Formula C26H44N7O17P3S
Net Charge 0
Average Mass 851.650
Monoisotopic Mass 851.17273
InChI InChI=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
InChIKey UYVZIWWBJMYRCD-ZMHDXICWSA-N
SMILES CC(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]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Bacillus methanolicus (NCBI:txid1471) From MetaboLights See: MetaboLights Study
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 conjugate acid of isovaleryl-CoA(4−) (CHEBI:57345)
Incoming 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 Sources
3-Methylbutanoyl-CoA KEGG COMPOUND
3-methylbutanoyl-coenzyme A ChEBI
3-methylbutyryl-CoA ChEBI
3-methylbutyryl-coenzyme A ChEBI
β-methylbutanoyl-CoA ChEBI
β-methylbutanoyl-coenzyme A ChEBI
β-methylbutyryl-CoA ChEBI
β-methylbutyryl-coenzyme A ChEBI
Isovaleryl-CoA KEGG COMPOUND
isovaleryl-coenzyme A ChemIDplus
S-(3-methylbutanoyl)-coenzyme A ChemIDplus
Manual Xrefs Databases
145017 ChemSpider
C02939 KEGG COMPOUND
FDB022430 FooDB
HMDB0001113 HMDB
Isovaleryl-CoA Wikipedia
IVC PDBeChem
LMFA07050336 LIPID MAPS
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Registry Numbers Types Sources
6244-91-3 CAS Registry Number ChemIDplus
78268 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
11402190 PubMed citation Europe PMC
15619721 PubMed citation Europe PMC
15698607 PubMed citation Europe PMC
18846531 PubMed citation Europe PMC
25450250 PubMed citation Europe PMC
26134562 PubMed citation Europe PMC
26318610 PubMed citation Europe PMC
27271456 PubMed citation Europe PMC
27940564 PubMed citation Europe PMC
28784791 PubMed citation Europe PMC
6928646 PubMed citation Europe PMC
Last Modified
08 June 2021