Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Itaconic Acid

Graphical representations:

Itaconic acid image

View large 3D structure

Molecular Formula: C5 H6 O4

Natural Isotopic Abundance Mass: 130.0987400000

Mono-Isotopic Molecular Masses:

  • C12N14: 130.026608681
  • C13N14: 135.04338287
  • C12N15: 130.026608681
  • C13N15: 135.04338287

InChI String: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

isomeric and canonical SMILES: C=C(CC(=O)O)C(=O)O

IUPAC: IUPAC systematic
2-methylidenebutanedioic acid

IUPAC traditional
2-methylenesuccinic acid

IUPAC cas: IUPAC openeye
2-methylenebutanedioic acid

PubChem Substance (SID):   85164966   150407   3773
PubChem Compound (CID):   811
KEGG: Compound ID   C00490
CAS Registry IDs:   50976-31-3   5363-69-9   97-65-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 30838   HSDB 5308   EINECS 202-599-6   NSC 3357

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,