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:

Choline image

Molecular Formula: C5 H14 N O +

Natural Isotopic Abundance Mass: 104.1702114201

Mono-Isotopic Molecular Masses:

  • C12N14: 104.1075390767
  • C13N14: 109.1243132657
  • C12N15: 105.10402539
  • C13N15: 110.1213481589

InCHi String:

canonical SMILES: C[N+](C)(C)CCO

IUPAC: IUPAC systematic

IUPAC traditional: IUPAC openeye: IUPAC cas

PubChem Substance (SID):   85165089   149004   3414
PubChem Compound (CID):   305
KEGG: Compound ID   C00114
CAS Registry IDs:   67-48-1   62-49-7   139741-81-4
PDB Chemical Component   CHT
Miscellaneous Databases and IDs:   ChemIDplus 000062497   EINECS 200-535-1   CCRIS 5847   Beilstein Handbook Reference 3-04-00-00651

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.