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CHEBI:74904 - isocaproate

ChEBI IDCHEBI:74904
ChEBI Nameisocaproate
Stars
DefinitionA branched-chain saturated fatty acid anion that is pentanoate with a methyl group substituent at position 4.
Last Modified4 March 2016
Submittermwilliams
DownloadsMolfile
FormulaC6H11O2
Net Charge-1
Average Mass115.152
Monoisotopic Mass115.07645
SMILESCC(C)CCC(=O)[O-]
InChIInChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyFGKJLKRYENPLQH-UHFFFAOYSA-M
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
isocaproate (CHEBI:74904) has role metabolite (CHEBI:25212)
isocaproate (CHEBI:74904) is a branched-chain saturated fatty acid anion (CHEBI:58956)
isocaproate (CHEBI:74904) is a medium-chain fatty acid anion (CHEBI:59558)
isocaproate (CHEBI:74904) is conjugate base of isocaproic acid (CHEBI:74903)
Incoming Relation(s)
isocaproic acid (CHEBI:74903) is conjugate acid of isocaproate (CHEBI:74904)
IUPAC Name 
4-methylpentanoate
Synonyms  Source
4-MethylvalerateChEBI
4-Methyl-ValerateChEBI
IsohexoateChEBI
4-Methyl-N-valerateChEBI
IsobutylacetateChEBI
4,4-DimethylbutanoateChEBI
UniProt Name  Source
4-methylpentanoateUniProt
Registry NumbersSources
Reaxys:3903785Reaxys