Biological Magnetic Resonance Data Bank

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

Acetylenedicarboxylic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C4H2O4

Natural Isotopic Abundance Mass: 114.05628

Mono-Isotopic Molecular Masses:

  • C12N14: 113.9953085526
  • C13N14: 118.0087279038
  • C12N15: 113.9953085526
  • C13N15: 118.0087279038

InChI string: InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)

PubChem Compound (CID): 371
CAS Registry number: 928-04-1 142-45-0
Sigma-Aldrich: A15207_ALDRICH
ChEBI: CHEBI:30781
BioCyc: CPD-1831
ChemIDplus: 000142450
ChemSpider: 13872839
EINECS: 205-536-0
NMRShiftDB: 10009099
DTP/NCI: 631597
KEGG Compound ID: C03248
ChemDB: 6679765
NIST Chemistry WebBook: 1891196854

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,