Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37502
Common Name:	Trimethylamine N-oxide
Systematic Name:	N,N-dimethylmethanamine oxide
RefMet Name:	Trimethylamine N-oxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	75.0684 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C3H9NO
InChIKey:	UYPYRKYUKCHHIB-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Aminoxides [C0003993]
ClassyFire direct parent:	Trialkyl amine oxides [C0004184]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[N+](C)(C)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1145
CHEBI ID:	15724
HMDB ID:	HMDB0000925
KEGG ID:	C01104
Chemspider ID:	1113
METLIN ID:	5876
BMRB ID:	bmse000426
MetaCyc ID:	TRIMETHYLAMINE-N-O
NP-MRD ID(NMR):	NP0000999
Plant Metabolite Hub(Pmhub):	MS000007661

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y