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
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
Other Databases
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
-