Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C3H5NO

Natural Isotopic Abundance Mass: 71.0779

Mono-Isotopic Molecular Masses:

  • C12N14: 71.0371137878
  • C13N14: 74.0471783012
  • C12N15: 72.034148681
  • C13N15: 75.0442131944

InChI string: InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)

PubChem Compound (CID): 6579
CAS Registry number: 79-06-1
Sigma-Aldrich: A8887_SIGMA
ChEBI: CHEBI:28619
EPA DSSTox: 13151
HSDB: 191
ChemIDplus: 000079061
UM-BBD: c0149
ChemSpider: 11527203
EINECS: 201-173-7
KEGG Compound ID: C01659
NMRShiftDB: 20096880
Beilstein Handbook Reference: 4-02-00-01471
ChemDB: 5152156
NIST Chemistry WebBook: 427424208

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,