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CHEBI:16135 - isobutyric acid

ChEBI IDCHEBI:16135
ChEBI Nameisobutyric acid
Stars
DefinitionA branched fatty acid comprising propanoic acid carrying a methyl branch at C-2.
Secondary ChEBI IDsCHEBI:1212, CHEBI:19710, CHEBI:25337, CHEBI:40653, CHEBI:43397
Last Modified17 February 2020
DownloadsMolfile
FormulaC4H8O2
Net Charge0
Average Mass88.106
Monoisotopic Mass88.05243
SMILESCC(C)C(=O)O
InChIInChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKeyKQNPFQTWMSNSAP-UHFFFAOYSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Lithospermum erythrorhizon (ncbitaxon:34254) root (BTO:0001188) DOI (10.1007/s11418-007-0221-0)
Daphnia magna (ncbitaxon:35525) - Article (Mixtures of similarly acting compounds in Daphnia magna: From gene to metabolite and beyondTine Vandenbrouck, Oliver A.H. Jones, Nathalie Dom, Julian L. Griffin, Wim De CoenEnvironment International 36 (2010) 254-268)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Daphnia magna metabolite  A Daphnia metabolite produced by the species Daphnia magna.
volatile oil component  Any plant metabolite that is found naturally as a component of a volatile oil.
ChEBI Ontology
Outgoing Relation(s)
isobutyric acid (CHEBI:16135) has role Daphnia magna metabolite (CHEBI:83056)
isobutyric acid (CHEBI:16135) has role plant metabolite (CHEBI:76924)
isobutyric acid (CHEBI:16135) has role volatile oil component (CHEBI:27311)
isobutyric acid (CHEBI:16135) is a branched-chain saturated fatty acid (CHEBI:39417)
isobutyric acid (CHEBI:16135) is a fatty acid 4:0 (CHEBI:140601)
isobutyric acid (CHEBI:16135) is a methyl-branched fatty acid (CHEBI:62499)
isobutyric acid (CHEBI:16135) is conjugate acid of isobutyrate (CHEBI:48944)
Incoming Relation(s)
O-isobutyrylcarnitine (CHEBI:73017) has functional parent isobutyric acid (CHEBI:16135)
1,2-diacetyltrichagmalin C (CHEBI:68363) has functional parent isobutyric acid (CHEBI:16135)
15-acetyltrichagmalin C (CHEBI:68362) has functional parent isobutyric acid (CHEBI:16135)
2-aminoisobutyric acid (CHEBI:27971) has functional parent isobutyric acid (CHEBI:16135)
2-hydroxyisobutyric acid (CHEBI:50129) has functional parent isobutyric acid (CHEBI:16135)
3-aminoisobutyric acid (CHEBI:27389) has functional parent isobutyric acid (CHEBI:16135)
3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) has functional parent isobutyric acid (CHEBI:16135)
ananolignan H (CHEBI:67445) has functional parent isobutyric acid (CHEBI:16135)
clofibric acid (CHEBI:34648) has functional parent isobutyric acid (CHEBI:16135)
egonol-2-methylpropanoate (CHEBI:69554) has functional parent isobutyric acid (CHEBI:16135)
ethyl isobutyrate (CHEBI:87303) has functional parent isobutyric acid (CHEBI:16135)
fexofenadine (CHEBI:5050) has functional parent isobutyric acid (CHEBI:16135)
isoamyl isobutyrate (CHEBI:87537) has functional parent isobutyric acid (CHEBI:16135)
isobutyric acid anhydride (CHEBI:84261) has functional parent isobutyric acid (CHEBI:16135)
isobutyryl-CoA (CHEBI:15479) has functional parent isobutyric acid (CHEBI:16135)
methyl isobutyrate (CHEBI:73689) has functional parent isobutyric acid (CHEBI:16135)
methyl β-(acetylthio)isobutyrate (CHEBI:137432) has functional parent isobutyric acid (CHEBI:16135)
pescaprein XXV (CHEBI:67855) has functional parent isobutyric acid (CHEBI:16135)
pescaprein XXVI (CHEBI:67856) has functional parent isobutyric acid (CHEBI:16135)
phenethyl isobutyrate (CHEBI:87409) has functional parent isobutyric acid (CHEBI:16135)
trichagmalin C (CHEBI:68361) has functional parent isobutyric acid (CHEBI:16135)
α-(methylamino)isobutyric acid (CHEBI:134261) has functional parent isobutyric acid (CHEBI:16135)
isobutyrate (CHEBI:48944) is conjugate base of isobutyric acid (CHEBI:16135)
IUPAC Name 
2-methylpropanoic acid
Synonyms  Source
2-MethylpropanoateKEGG COMPOUND
2-Methylpropanoic acidKEGG COMPOUND
Isobutyric acidKEGG COMPOUND
IsobutanoateKEGG COMPOUND
Dimethylacetic acidKEGG COMPOUND
IsobutyrateKEGG COMPOUND
Manual XrefsDatabases
C02632KEGG COMPOUND
c0383UM-BBD
ALQPDBeChem
LMFA01020071LIPID MAPS
DB02531DrugBank
C00029462KNApSAcK
Isobutyric_acidWikipedia
ISOBUTYRATEMetaCyc
HMDB0001873HMDB
3128PPDB
3128BPDB
Registry NumbersSources
Gmelin:49630Gmelin
Reaxys:635770Reaxys
CAS:79-31-2KEGG COMPOUND
CAS:79-31-2ChemIDplus
CAS:79-31-2NIST Chemistry WebBook
Citations