BMRB

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:

Trimethylamine N-oxide image

Molecular Formula: C3 H9 N O

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

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
N,N-dimethylmethanamine oxide

PubChem Substance (SID):   85165215   7995667   12055703
PubChem Compound (CID):   1145
KEGG: Compound ID   C01104
CAS Registry IDs:   1184-78-7
PDB Chemical Component   TMO
Miscellaneous Databases and IDs:   Sigma-Aldrich 317594_ALDRICH   ChEBI CHEBI:15724   ChemIDplus 001184787   ChemSpider 13866750   EINECS 214-675-6   CambridgeSoft Corporation 9873   ZINC ZINC00895494   UM-BBD c1219   ChemDB 6529537   NIST Chemistry WebBook 1874971543

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.