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

Graphical representations:

Betaine aldehyde image

View large 3D structure

Molecular Formula: C5 H12 N O +

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

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

IUPAC: IUPAC systematic

IUPAC traditional: IUPAC cas: IUPAC openeye

PubChem Substance (SID):   85164916   660739   3855
PubChem Compound (CID):   249
KEGG: Compound ID   C00576
CAS Registry IDs:   7418-61-3
PDB Chemical Component   BTL
Miscellaneous Databases and IDs:   CHEBI 15710

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,