Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Glutaconic Acid

Graphical representations:


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Molecular Formula: C5H6O4

Natural Isotopic Abundance Mass: 130.09874

Mono-Isotopic Molecular Masses:

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

InChI string: InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

PubChem Compound (CID): 5280498
CAS Registry number: 1724-02-3 628-48-8
Sigma-Aldrich: 49360_FLUKA
ChEBI: CHEBI:15670
ChemIDplus: 001724023
ChemSpider: 4444138
EINECS: 217-027-0
NIST: 330752518
KEGG Compound ID: C02214

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,