Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050452
Common Name(R) 2,3-Dihydroxy-3-methylvalerate
Systematic Name(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid
Synonyms-
Exact Mass
148.0736 (neutral)    Calculate m/z:
FormulaC6H12O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
PubChem Compound ID (CID)448154
KEGG IDC06007
HMDB IDHMDB12140
CHEBI ID27512
InChIKeyPDGXJDXVGMHUIR-UJURSFKZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1
SMILESCC[C@@](C)(O)[C@@H](O)C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
144.88Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP0.17Molar
Refractivity
35.58    
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