Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050501
Common NameAcetohydroxybutyrate
Systematic Name2-ethyl-2-hydroxy-3-oxo-butanoic acid
SynonymsAAAHB; 2-Aceto-2-hydroxybutyrate; Butanoic acid, 2-ethyl-2-hydroxy-3-oxo-; α-
aceto-α-hydroxybutyrate
Exact Mass
146.0579 (neutral)    Calculate m/z:
FormulaC6H10O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
PubChem Compound ID (CID)21
METABOLOMICS ID-
KEGG IDC00659
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyVUQLHQFKACOHNZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)
SMILESCC(=O)C(O)(CC)C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
142.24Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP0.09Molar
Refractivity
34.07    
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