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CHEBI:57345 - isovaleryl-CoA(4−)

ChEBI IDCHEBI:57345
ChEBI Nameisovaleryl-CoA(4−)
Stars
ASCII Nameisovaleryl-CoA(4-)
DefinitionA short chain fatty acyl-CoA(4−) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions.
Last Modified5 August 2021
DownloadsMolfile
FormulaC26H40N7O17P3S
Net Charge-4
Average Mass847.627
Monoisotopic Mass847.14362
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)/p-4/t15-,19-,20-,21+,25-/m1/s1
InChIKeyUYVZIWWBJMYRCD-ZMHDXICWSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
isovaleryl-CoA tetraanionChEBI
isopentanoyl-CoA(4−)ChEBI
isovaleryl-coenzyme A(4−)ChEBI
3-methylbutanoyl-CoA(4−)ChEBI
isopentanoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-methylbutanoyl-CoAUniProt
Manual XrefsDatabases
ISOVALERYL-COAMetaCyc