Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020275
Common Name3S-methyl-2-oxo-pentanoic acid
Systematic Name3S-methyl-2-oxo-pentanoic acid
Synonyms-
Exact Mass
130.0630 (neutral)    Calculate m/z:
FormulaC6H10O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
PubChem CID439286
KEGG IDC00671
HMDB IDHMDB00491
CHEBI ID15614
InChIKeyJVQYSWDUAOAHFM-BYPYZUCNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
SMILESC(=O)(C(=O)O)[C@@H](C)CC
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
133.45Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP0.69Molar
Refractivity
32.10