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:

Betaine image

View large 3D structure

Molecular Formula: C5 H11 N O2

Natural Isotopic Abundance Mass: 117.1463400000

Mono-Isotopic Molecular Masses:

  • C12N14: 117.078978603
  • C13N14: 122.095752792
  • C12N15: 118.076013496
  • C13N15: 123.0927876847

InChI String: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

isomeric and canonical SMILES: C[N+](C)(C)CC(=O)[O-]

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye

IUPAC systematic

PubChem Substance (SID):   85164915   150977   3985
PubChem Compound (CID):   247
KEGG: Compound ID   C00719
CAS Registry IDs:   107-43-7   11042-12-9   24980-93-6   45631-77-4   590-30-7   590-46-5
PDB Chemical Component   BET
Miscellaneous Databases and IDs:   CHEBI 17750   EINECS 203-490-6   NSC 166511   Beilstein Handbook Reference 4-04-00-02369

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,