Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C6H13NO2

Natural Isotopic Abundance Mass: 131.17292

Mono-Isotopic Molecular Masses:

  • C12N14: 131.0946286667
  • C13N14: 137.1147576935
  • C12N15: 132.0916635599
  • C13N15: 138.1117925867

InChI string: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

PubChem Compound (CID): 21236
CAS Registry number: 5157-09-5 327-57-1
Sigma-Aldrich: N6877_SIGMA
ChEBI: CHEBI:18347
ChemIDplus: 005157095
ChemSpider: 19964
MMDB: 23823.5
LipidMAPS: LMFA01100042
KEGG Compound ID: C01933
PDB Compound ID: NLE

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,