Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050391
Common Name2-methyl-3-hydroxybutyric acid
Systematic Name2-methyl-3-hydroxy-2-butanoic acid
Synonyms-
Exact Mass
118.0630 (neutral)    Calculate m/z:
FormulaC5H10O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID160471
HMDB IDHMDB0000354
InChIKeyVEXDRERIMPLZLU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
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SMILES
C(=O)(O)C(C)C(O)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
118.79Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP0.37Molar
Refractivity
28.99