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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:166883 - 3-methylvaleric acid
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ChEBI Ontology
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ChEBI Name
3-methylvaleric acid
ChEBI ID
CHEBI:166883
Definition
A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 3.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Mark Williams
Supplier Information
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Formula
C6H12O2
Net Charge
0
Average Mass
116.160
Monoisotopic Mass
116.08373
InChI
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
IGIDLTISMCAULB-UHFFFAOYSA-N
SMILES
CCC(C)CC(O)=O
Metabolite of Species
Details
Nicotiana glutinosa
(NCBI:txid35889)
Found in flower
(BTO:0000469)
. See:
PubMed
Nicotiana rustica
(NCBI:txid4093)
Found in flower
(BTO:0000469)
. See:
PubMed
Nicotiana tabacum
(NCBI:txid4097)
Found in flower
(BTO:0000469)
. See:
PubMed
Hortiboletus rubellus
(NCBI:txid545451)
See:
PubMed
Manduca sexta
(NCBI:txid7130)
Found in faeces
(UBERON:0001988)
. See:
PubMed
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):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
animal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
fungal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
flavouring agent
A food additive that is used to added improve the taste or odour of a food.
Application
(s):
flavouring agent
A food additive that is used to added improve the taste or odour of a food.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
3-methylvaleric acid (
CHEBI:166883
)
has role
animal metabolite (
CHEBI:75767
)
3-methylvaleric acid (
CHEBI:166883
)
has role
flavouring agent (
CHEBI:35617
)
3-methylvaleric acid (
CHEBI:166883
)
has role
fungal metabolite (
CHEBI:76946
)
3-methylvaleric acid (
CHEBI:166883
)
has role
plant metabolite (
CHEBI:76924
)
3-methylvaleric acid (
CHEBI:166883
)
is a
branched-chain saturated fatty acid (
CHEBI:39417
)
3-methylvaleric acid (
CHEBI:166883
)
is a
methyl-branched fatty acid (
CHEBI:62499
)
3-methylvaleric acid (
CHEBI:166883
)
is a
monocarboxylic acid (
CHEBI:25384
)
3-methylvaleric acid (
CHEBI:166883
)
is a
short-chain fatty acid (
CHEBI:26666
)
3-methylvaleric acid (
CHEBI:166883
)
is conjugate acid of
3-methylvalerate (
CHEBI:167610
)
Incoming
3-methylvalerate (
CHEBI:167610
)
is conjugate base of
3-methylvaleric acid (
CHEBI:166883
)
IUPAC Name
3-methylpentanoic acid
Synonyms
Sources
2-methylbutane-1-carboxylic acid
ChemIDplus
3-ethylbutanoic acid
ChEBI
3-methyl-n-valeric acid
NIST Chemistry WebBook
3-methyl-pentanoic acid
LIPID MAPS
β-methylvaleric acid
ChemIDplus
Manual Xrefs
Databases
FDB012545
FooDB
HMDB0033774
HMDB
LMFA01020075
LIPID MAPS
View more database links
Registry Numbers
Types
Sources
105-43-1
CAS Registry Number
NIST Chemistry WebBook
105-43-1
CAS Registry Number
ChemIDplus
1720696
Reaxys Registry Number
Reaxys
Citations
Types
Sources
26332370
PubMed citation
Europe PMC
29732495
PubMed citation
Europe PMC
31591212
PubMed citation
Europe PMC
32512824
PubMed citation
Europe PMC
32640344
PubMed citation
Europe PMC
32846567
PubMed citation
Europe PMC
6487265
PubMed citation
Europe PMC
Last Modified
27 November 2020