RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029777
RefMet name	Omeprazole sulfone
Systematic name	6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methane]sulfonyl}-1H-1,3-benzodiazole
Synonyms	PubChem Synonyms
Exact mass	361.109627 (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	C17H19N3O4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42561 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
InChIKey	IXEQEYRTSRFZEO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cnc(CS(=O)(=O)c2nc3ccc(cc3[nH]2)OC)c(C)c1OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzimidazoles
Sub Class	Sulfinylbenzimidazoles
Distribution of Omeprazole sulfone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Omeprazole sulfone
External Links
Pubchem CID	145900
ChEBI ID	166518
HMDB ID	HMDB0014012
Chemspider ID	128709
EPA CompTox	DTXCID40159607
Spectral data for Omeprazole sulfone standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)