Biological Magnetic Resonance Data Bank

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

Betaine Aldehyde

Betaine_aldehyde synonyms

Ethanaminium, N,N,N-trimethyl-2-oxo-; Glycine betaine aldehyde


Graphical representations:


View large 3D structure

Molecular Formula: C5H12NO+

Natural Isotopic Abundance Mass: 102.1543314201

Mono-Isotopic Molecular Masses:

  • C12N14: 102.091340433
  • C13N14: 107.108114622
  • C12N15: 103.088375326
  • C13N15: 108.1056980947

InChI string: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

IUPAC: trimethyl-(2-oxoethyl)azanium

PubChem Compound (CID): 249
KEGG Compound ID: C00576
CAS Registry number: 7418-61-3
ChEBI: 15710
PDB Compound ID: BTL

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,