Structure Database (LMSD)

Common Name
2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
Systematic Name
2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
Synonyms
LM ID
LMFA01050481
Status
Active
Exact Mass
Calculate m/z
220.02192
Formula
C7H8O8
Abbrev
FA 7:3;O6
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
RQMCNDRMPZBEOD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)
SMILES (Click to copy)
C(C(=O)O)C(O)(C(O)=O)CC(=O)C(=O)O

References

Other Databases

KEGG ID
C04115
CHEBI ID
17250
PubChem CID
130

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 189.42
Topological Polar Surface Area 149.20
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP -1.39
Molar Refractivity 42.61

Admin

Created at
-
Updated at
-