Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62981
Common Name:	Tamoxifen N-oxide
Systematic Name:	(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine oxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	387.2198 (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:	C26H29NO2
InChIKey:	YAASNACECBQAFW-QPLCGJKRSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Stilbenes [C0000253]
ClassyFire subclass:	Stilbenes [C0000253]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	CC/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(=O)(C)C)/c1ccccc1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3033895
CHEBI ID:	63825
HMDB ID:	HMDB0060513
Plant Metabolite Hub(Pmhub):	MS000025225

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