Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020274
Common Name-
Systematic Name3-methyl-2-oxo-butanoic acid
Synonyms-
Exact Mass
116.0473 (neutral)    Calculate m/z:
FormulaC5H8O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
PubChem Compound ID (CID)49
METABOLOMICS ID-
KEGG IDC00141
HMDB IDHMDB00019
YMDB ID-
CHEBI ID16530
InChIKeyQHKABHOOEWYVLI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
SMILESCC(C)C(=O)C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
116.15Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP0.30Molar
Refractivity
27.48    
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