Biological Magnetic Resonance Data Bank

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

Graphical representations:


View large 3D structure

Molecular Formula: C3H2N2O3

Natural Isotopic Abundance Mass: 114.05958

Mono-Isotopic Molecular Masses:

  • C12N14: 114.0065419409
  • C13N14: 117.0166064543
  • C12N15: 116.0006117273
  • C13N15: 119.0106762407

InChI string: InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)

PubChem Compound (CID): 67126
CAS Registry number: 120-89-8
MMCD: cq_18626
CAS Registry number: 120-89-8
ZINC: ZINC01700191
BioCyc: CPD-3685
NMRShiftDB: 10016340
NIST Chemistry WebBook: 3194517774
NIST: 3194517774

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,