FComEx: 4-Methylpentanoic acid (PC000225)

Record Information

Version

1.0

Creation date

2015-10-09 22:29:18 UTC

Update date

2017-01-19 02:36:17 UTC

FoodComEx ID

PC000225

FoodDB Record

FDB008206

Chemical Information

Name

4-Methylpentanoic acid

Description

Found in bananas and lime oil Isocaproic acid, a metabolite of 20 alpha-hydroxycholesterol (PMID 14446007) and is an important metabolite in early placentas enabling the convertion from cholesterol to pregnenolone to Dehydroepiandrosterone (DHEA) (PMID 11972299).

CAS Number

646-07-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methylbutane-1-carboxylic acid	biospider
4-Methyl-N-valerate	biospider
4-Methyl-N-valeric acid	biospider
4-Methyl-pentanoate	biospider
4-Methyl-pentanoic acid	biospider
4-Methyl-valerate	biospider
4-Methyl-valeric acid	biospider
4-Methylpentanoate	biospider
4-Methylvalerate	biospider
4-Methylvaleric acid	db_source
4,4-Dimethylbutanoate	biospider
4,4-Dimethylbutanoic acid	biospider
FEMA 3463	db_source
Isobutylacetate	biospider
Isobutylacetic acid	db_source
Isocaproate	biospider
Isocaproic acid	db_source
Isohexanoate	biospider
Isohexanoic acid	db_source
Isohexoate	biospider
Isohexoic acid	biospider

Chemical Formula

C6H12O2

IUPAC name

4-methylpentanoic acid

InChI Identifier

InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

InChI Key

FGKJLKRYENPLQH-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CCC(O)=O

Average Molecular Weight

116.1583

Monoisotopic Molecular Weight

116.083729628

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents