RefMet Compound Details

RefMet IDRM0022413
MW structure38703 (View MW Metabolite Database details)
RefMet nameVenlafaxine
Systematic name1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
SMILESCN(C)CC(c1ccc(cc1)OC)C1(CCCCC1)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass277.204179 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC17H27NO2View other entries in RefMet with this formula
InChIInChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
InChIKeyPNVNVHUZROJLTJ-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassPhenylpropylamines
Sub ClassPhenylpropylamines
Pubchem CID5656
ChEBI ID9943
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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