Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42990
Common Name:	Tamoxifen
Systematic Name:	(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	371.2249 (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:	C26H29NO
InChIKey:	NKANXQFJJICGDU-QPLCGJKRSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Stilbenes [C0000253]
ClassyFire subclass:	Stilbenes [C0000253]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2733526
CHEBI ID:	41774
HMDB ID:	HMDB0014813
KEGG ID:	C07108
Chemspider ID:	2015313
MetaCyc ID:	CPD-4541
EPA CompTox DB:	DTXCID20809976
Plant Metabolite Hub(Pmhub):	MS000002235

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	8
van der Waals Molecular volume:	381.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	12.47 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	6.57
Molar Refractivity:	120.56
Fraction sp3 Carbons:	0.23
sp3 Carbons:	6

Human Pathway links:

REACTOME pathways containing this metabolite

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