RefMet Compound Details

RefMet IDRM0053150
MW structure43040 (View MW Metabolite Database details)
RefMet nameOmeprazole
Systematic name6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole
SMILESCc1cnc(C[S@@](=O)c2[nH]c3ccc(cc3n2)OC)c(C)c1OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass345.114714 (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
FormulaC17H19N3O3SView other entries in RefMet with this formula
InChIInChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1
InChIKeySUBDBMMJDZJVOS-XMMPIXPASA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganoheterocyclic compounds
Main ClassBenzimidazoles
Sub ClassSulfinylbenzimidazoles
Pubchem CID9579578
ChEBI ID77262
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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