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:


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Molecular Formula: C5H9NO4

Natural Isotopic Abundance Mass: 147.12926

Mono-Isotopic Molecular Masses:

  • C12N14: 147.0531577825
  • C13N14: 152.0699319715
  • C12N15: 148.0501926757
  • C13N15: 153.0669668647

InChI string: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1

PubChem Compound (CID): 852
CAS Registry number: 31571-69-4 6667-60-3
Sigma-Aldrich: M6126_SIGMA
ChemIDplus: 006667603
ChemSpider: 13577644
BIND: 1081
ChemDB: 3966424
PDB Compound ID: 3MD ACB

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,