Structure Database (LMSD)
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
3D model of (2R,3S)-2-methylcitric acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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
-