Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060006
Common NameLevulinic acid (W)
Systematic Name4-oxo-pentanoic acid
SynonymsLevulic acid
Exact Mass
116.0473 (neutral)    Calculate m/z:
FormulaC5H8O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
LIPIDBANK IDDFA0390
PubChem CID11579
HMDB IDHMDB0000720
CHEBI ID45630
PlantFA ID10751
InChIKeyJOOXCMJARBKPKM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
SMILESCC(=O)CCC(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
116.15Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP0.44Molar
Refractivity
27.55