Details of Metabolite

General Information of MET (ID: META00567)
Name Isovaleraldehyde
Synonyms   Click to Show/Hide Synonyms of This Metabolite
2-Methylbutanal-4; 3-Methyl-1-butanal; 3-Methyl-butanal; 3-Methyl-butyraldehyde; 3-Methylbutan-1-al; 3-Methylbutanal; 3-Methylbutyraldehyde; Isoamyl aldehyde; Isoamylaldehyde; Isopentaldehyde; Isopentanal; Isovaleral; Isovaleraldehyde; Isovaleric aldehyde; Isovalerylaldehyde; Methyl butanal; beta-Methylbutanal; iso-C4H9CHO; iso-Valeraldehyde
Source Food;Yeast Metabolite;Food;Cosmetic;Food additives;TCM Ingredients;Microbial
Structure Type   Carbonyl compounds  (Click to Show/Hide the Complete Structure Type Hierarchy)
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
PubChem CID
11552
HMDB ID
HMDB0006478
Formula
C5H10O
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=11552"></iframe>
3D MOL 2D MOL
  Click to Show/Hide the Molecular/Functional Data (External Links/Property/Function) of This Metabolite
KEGG ID
C07329
ChEBI ID
16638
FooDB ID
FDB003285
ChemSpider ID
11065
Physicochemical Properties Molecular Weight 86.13 Topological Polar Surface Area 17.1
XlogP 1 Complexity 39.2
Heavy Atom Count 6 Rotatable Bond Count 2
Hydrogen Bond Donor Count N.A. Hydrogen Bond Acceptor Count 1
Function
Isovaleraldehyde is an oxygenated (aldehyde) volatile organic compounds (VOC), normally found in humans, particularly in the gut. Isovaleraldehyde is a leucine degradation product that has been found in elevated concentrations in some cases of hepatic encephalopathy, however not significantly. Fermentation of carbohydrates in the gut produces ethanoic, propionic, butanoic, pentanoic, and hexanoic acid acids, particularly by Bacteroides, although some of the isovaleraldehyde may be of dietetic origin. Isovaleraldehyde is a normal component of the chemical profile of cheddar cheese and spirits (beer, rum, sake, wine).
Regulatory Network
Full List of Protein(s) Regulating This Metabolite
      Hydrolases (EC 3)
            GTPase KRas (KRAS) Click to Show/Hide the Full List of Regulating Pair(s):   1 Pair(s)
               Detailed Information Protein   Info click to show the details of this protein
               Regulating Pair Experim Info click to show the details of experiment for validating this pair [1]
                      Introduced Variation Overexpression of KRAS
                      Induced Change Isovaleraldehyde concentration: decrease (FC = 0.37)
                      Summary Introduced Variation         Induced Change 
                      Disease Status Lung cancer [ICD-11: 2C25]
                      Details It is reported that overexpression of KRAS leads to the decrease of isovaleraldehyde levels compared with control group.
References
1 Capturing the metabolomic diversity of KRAS mutants in non-small-cell lung cancer cells. Oncotarget. 2014 Jul 15;5(13):4722-31.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.