Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020275
Common Name-
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 Compound ID (CID)439286
METABOLOMICS ID-
KEGG IDC00671
HMDB IDHMDB00491
YMDB ID-
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
SMILESCC[C@@H](C)C(=O)C(O)=O
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    
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