Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050442
Common Name(2R,3S)-2-methylcitric acid
Systematic Name(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylic acid;3-C-carboxy-2,4-dideoxy-2-
methyl-D-threo-pentaric acid
Synonyms(2R, 3S)-2-Hydroxybutane-1,2,3-tricarboxylate;2-Hydroxybutane-1,2,3-
tricarboxylate;2-Methylcitrate
Exact Mass
206.0427 (neutral)    Calculate m/z:
FormulaC7H10O7
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
PubChem Compound ID (CID)439681
CHEBI ID30836
InChIKeyYNOXCRMFGMSKIJ-WVBDSBKLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,1
1)(H,12,13)/t3-,7-/m1/s1
SMILESC[C@@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
183.27Topological Polar
Surface Area
132.13Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP-0.72Molar
Refractivity
42.15    
logo LIPID MAPS is funded by a Wellcome Trust.