RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118212
RefMet name	Lansoprazole
Systematic name	2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole
Synonyms	PubChem Synonyms
Exact mass	369.075883 (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	C16H14F3N3O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38697 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
InChIKey	MJIHNNLFOKEZEW-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(CS(=O)c2[nH]c3ccccc3n2)nccc1OCC(F)(F)F Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzimidazoles
Sub Class	Sulfinylbenzimidazoles
Distribution of Lansoprazole 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 Lansoprazole
External Links
Pubchem CID	3883
ChEBI ID	6375
KEGG ID	C01594
HMDB ID	HMDB0005008
Chemspider ID	3746
EPA CompTox	DTXCID703200
Spectral data for Lansoprazole standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Lansoprazole

Rxn ID	KEGG Reaction	Enzyme
R03625	UDP-glucose + Acetone cyanohydrin <=> UDP + Linamarin	UDPglucose:2-hydroxy-2-methylpropanenitrile beta-D-glucosyltransferase
R10040	Linamarin + H2O <=> Acetone cyanohydrin + beta-D-Glucose	beta-D-glucoside glucohydrolase

Table of KEGG human pathways containing Lansoprazole

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	2