Biological Magnetic Resonance Data Bank

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

Trimethylamine N-oxide

Graphical representations:


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Molecular Formula: C3H9NO

Natural Isotopic Abundance Mass: 75.10966

Mono-Isotopic Molecular Masses:

  • C12N14: 75.0684139162
  • C13N14: 78.0784784296
  • C12N15: 76.0654488094
  • C13N15: 79.0755133228

InChI string: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3

PubChem Compound (CID): 1145
CAS Registry number: 1184-78-7
Sigma-Aldrich: 317594_ALDRICH
ChEBI: CHEBI:15724
ChemIDplus: 001184787
ChemSpider: 13866750
EINECS: 214-675-6
CambridgeSoft Corporation: 9873
ZINC: ZINC00895494
UM-BBD: c1219
KEGG Compound ID: C01104
ChemDB: 6529537
NIST Chemistry WebBook: 1874971543
PDB Compound ID: TMO

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,