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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:74903 - isocaproic acid
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ChEBI Name
isocaproic acid
ChEBI ID
CHEBI:74903
Definition
A methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 α-hydroxycholesterol
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:40106
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Formula
C6H12O2
Net Charge
0
Average Mass
116.15830
Monoisotopic Mass
116.08373
InChI
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
FGKJLKRYENPLQH-UHFFFAOYSA-N
SMILES
CC(C)CCC(O)=O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
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
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
(2
E
)-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
Sources
4,4-Dimethylbutanoic acid
HMDB
4-Methyl-N-valeric acid
HMDB
4-Methyl-pentanoic acid
HMDB
4-Methyl-Valeric acid
HMDB
4-Methylvaleric acid
HMDB
Isobutylacetic acid
HMDB
Isocaproic acid
HMDB
Isohexanoic acid
HMDB
Isohexoic acid
HMDB
Manual Xrefs
Databases
4MV
PDBeChem
DB03993
DrugBank
HMDB0000689
HMDB
LMFA01020076
LIPID MAPS
View more database links
Registry Numbers
Types
Sources
1741912
Reaxys Registry Number
Reaxys
646-07-1
CAS Registry Number
ChemIDplus
Citation
Type
Source
14446007
PubMed citation
Europe PMC
Last Modified
28 July 2016