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: C5H11NO2

Natural Isotopic Abundance Mass: 117.1463400000

Mono-Isotopic Molecular Masses:

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

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

IUPAC: 2-trimethylammonioacetate

PubChem Compound (CID): 247
KEGG Compound ID: C00719
CAS Registry number: 107-43-7 11042-12-9 24980-93-6 45631-77-4 590-30-7 590-46-5
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.

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,