BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Betaine Aldehyde

Betaine_aldehyde synonyms

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

Wikipedia:

Graphical representations:

betaine_aldehyde

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: 107.108114622

InChI string: InChI=1/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

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, https://www.nature.com/articles/sdata201773)