CHEBI:57345 - isovaleryl-CoA(4−)

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ChEBI Name isovaleryl-CoA(4−)
ChEBI ID CHEBI:57345
ChEBI ASCII Name isovaleryl-CoA(4-)
Definition A short chain fatty acyl-CoA(4−) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ZINC000100028960
Download Molfile XML SDF
Formula C26H40N7O17P3S
Net Charge -4
Average Mass 847.61900
Monoisotopic Mass 847.14362
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)/p-4/t15-,19-,20-,21+,25-/m1/s1
InChIKey UYVZIWWBJMYRCD-ZMHDXICWSA-J
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)n1cnc2c(N)ncnc12
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
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 isovaleryl-CoA(4−) (CHEBI:57345) has role human metabolite (CHEBI:77746)
isovaleryl-CoA(4−) (CHEBI:57345) is a short chain fatty acyl-CoA(4−) (CHEBI:137040)
isovaleryl-CoA(4−) (CHEBI:57345) is conjugate base of isovaleryl-CoA (CHEBI:15487)
Incoming 2-hydroxyisovaleryl-CoA(4−) (CHEBI:138296) has functional parent isovaleryl-CoA(4−) (CHEBI:57345)
isovaleryl-CoA (CHEBI:15487) is conjugate acid of isovaleryl-CoA(4−) (CHEBI:57345)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}
Synonyms Sources
3-methylbutanoyl-CoA UniProt
3-methylbutanoyl-CoA(4−) ChEBI
isopentanoyl-CoA(4−) ChEBI
isopentanoyl-coenzyme A(4−) ChEBI
isovaleryl-CoA tetraanion ChEBI
isovaleryl-coenzyme A(4−) ChEBI
Manual Xref Database
ISOVALERYL-COA MetaCyc
View more database links
Last Modified
05 August 2021