Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050393
Common Name3-hydroxy-2-methyl-[R-(R,S)]-butanoic acid
Systematic Name3R-hydroxy-2S-methyl-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 CID11815846
HMDB IDHMDB00351
InChIKeyVEXDRERIMPLZLU-DMTCNVIQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m1/s1
SMILESC(=O)(O)[C@H](C)[C@@H](O)C
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