Biological Magnetic Resonance Data Bank

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

Graphical representations:


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Molecular Formula: C5H6O4

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=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/f/h6,8H

IUPAC: 2-methylbut-2-enedioic acid

PubChem Compound (CID): 874
KEGG Compound ID: C02226
CAS Registry number: 498-23-7
ChEBI: 30719
EINECS: 207-858-7
Beilstein Handbook Reference: 4-02-00-02230
NSC: 32949

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,