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CHEBI:74903 - isocaproic acid

ChEBI IDCHEBI:74903
ChEBI Nameisocaproic acid
Stars
DefinitionA methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 α-hydroxycholesterol
Secondary ChEBI IDCHEBI:40106
Last Modified28 July 2016
Submittermwilliams
DownloadsMolfile
FormulaC6H12O2
Net Charge0
Average Mass116.160
Monoisotopic Mass116.08373
SMILESCC(C)CCC(=O)O
InChIInChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyFGKJLKRYENPLQH-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
isocaproic acid (CHEBI:74903) has role human metabolite (CHEBI:77746)
isocaproic acid (CHEBI:74903) is a branched-chain saturated fatty acid (CHEBI:39417)
isocaproic acid (CHEBI:74903) is a medium-chain fatty acid (CHEBI:59554)
isocaproic acid (CHEBI:74903) is a methyl-branched fatty acid (CHEBI:62499)
isocaproic acid (CHEBI:74903) is conjugate acid of isocaproate (CHEBI:74904)
Incoming Relation(s)
(2E)-2-(hydroxyimino)isohexanoic acid (CHEBI:131356) has functional parent isocaproic acid (CHEBI:74903)
4-methylpentanoyl-CoA (CHEBI:131951) has functional parent isocaproic acid (CHEBI:74903)
isocaproate (CHEBI:74904) is conjugate base of isocaproic acid (CHEBI:74903)
IUPAC Name 
4-methylpentanoic acid
Synonyms  Source
Isocaproic acidHMDB
4-Methylvaleric acidHMDB
4,4-Dimethylbutanoic acidHMDB
Isohexanoic acidHMDB
4-Methyl-Valeric acidHMDB
Isobutylacetic acidHMDB
Manual XrefsDatabases
LMFA01020076LIPID MAPS
HMDB0000689HMDB
4MVPDBeChem
DB03993DrugBank
Registry NumbersSources
Reaxys:1741912Reaxys
CAS:646-07-1ChemIDplus
Citations