Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060003
Common NameAcetoacetic acid (W)
Systematic Name3-oxo-butanoic acid
Synonymsβ-ketobutyric acid
Exact Mass
102.0317 (neutral)    Calculate m/z:
FormulaC4H6O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
LIPIDBANK IDDFA0387
PubChem Compound ID (CID)96
METABOLOMICS ID-
KEGG IDC00164
HMDB IDHMDB00060
YMDB ID-
CHEBI ID15344
InChIKeyWDJHALXBUFZDSR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
SMILESCC(=O)CC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
98.85Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP0.05Molar
Refractivity
22.93    
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