Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170063
Common NameItaconic acid (W)
Systematic Name2-methylenebutanedioic acid
Synonyms2-methylidenebutanedioic acid;2-methylenesuccinic acid; 2-propene-1,2-
dicarboxylic acid; Methylenesuccinic acid; propylenedicarboxylic acid
Exact Mass
130.0266 (neutral)    Calculate m/z:
FormulaC5H6O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
PubChem CID811
KEGG IDC00490
HMDB IDHMDB0002092
CHEBI ID30838
InChIKeyLVHBHZANLOWSRM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
SMILESC(=O)(O)C(=C)CC(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
122.30Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP0.10Molar
Refractivity
29.03