Structure Database (LMSD)

O OH O OH O HO OH
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
LM ID
LMFA01050442
Formula
C7H10O7
Exact Mass
Calculate m/z
206.042655
Sum Composition
FA 7:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
YNOXCRMFGMSKIJ-WVBDSBKLSA-N
InChi (Click to copy)
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1
SMILES (Click to copy)
C([C@](O)([C@H](C)C(O)=O)CC(O)=O)(O)=O

References

Other Databases

KEGG ID
C02225
CHEBI ID
30836
PubChem CID
439681

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 183.27
Topological Polar Surface Area 132.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP -0.72
Molar Refractivity 42.15

Admin

Created at
-
Updated at
-