Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050380
Common Name2-hydroxy-3-methyl-pentanoic acid
Systematic Name2R-hydroxy-3R-methyl-pentanoic acid
Synonyms-
Exact Mass
132.0786 (neutral)    Calculate m/z:
FormulaC6H12O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID10796774
HMDB IDHMDB0000317
InChIKeyRILPIWOPNGRASR-RFZPGFLSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m1/s1
SMILESC(=O)(O)[C@H](O)[C@H](C)CC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
136.09Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP0.76Molar
Refractivity
33.61