Structure Database (LMSD)

Common Name
Itaconic acid
Systematic Name
2-methylenebutanedioic acid
Synonyms
  • 2-methylidenebutanedioic acid
  • 2-methylenesuccinic acid
  • 2-propene-1,2-dicarboxylic acid
  • Methylenesuccinic acid
  • propylenedicarboxylic acid
LM ID
LMFA01170063
Formula
C5H6O4
Exact Mass
Calculate m/z
130.02661
Sum Composition
FA 5:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
LVHBHZANLOWSRM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
SMILES (Click to copy)
C(=O)(O)C(=C)CC(=O)O

Other Databases

Wikipedia
Itaconic_acid
KEGG ID
C00490
HMDB ID
HMDB0002092
CHEBI ID
30838
PubChem CID
811
PDB ID
ITN

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 122.30
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.10
Molar Refractivity 29.03

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Created at
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Updated at
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