RefMet Compound Details

MW structure	78629 (View MW Metabolite Database details)
RefMet name	alpha-Hydroxytamoxifen
Systematic name	(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-ol
SMILES	CC(/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	387.219829 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C26H29NO2	View other entries in RefMet with this formula
InChI	InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1- 3H3/b26-25-
InChIKey	BPHFBQJMFWCHGH-QPLCGJKRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Stilbenes
Pubchem CID	3036580
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving alpha-Hydroxytamoxifen

Rxn ID	KEGG Reaction	Enzyme
R08271	Tamoxifen + NADPH + Oxygen + H+ <=> alpha-Hydroxytamoxifen + NADP+ + H2O	Tamoxifen + NADPH + Oxygen + H+ <=> alpha-Hydroxytamoxifen + NADP+ + H2O

Table of KEGG human pathways containing alpha-Hydroxytamoxifen

Pathway ID	Human Pathway	# of reactions
hsa00982	Drug metabolism - cytochrome P450	1