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
LM ID
LMFA01050442
Status
Active
Exact Mass
Calculate m/z
206.042655
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
CHEBI ID
PubChem CID

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

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Created at
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Updated at
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