RefMet Compound Details

RefMet ID	RM0118212
MW structure	38697 (View MW Metabolite Database details)
RefMet name	Lansoprazole
Systematic name	2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole
SMILES	Cc1c(CS(=O)c2[nH]c3ccccc3n2)nccc1OCC(F)(F)F   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organoheterocyclic compounds
Main Class	Benzimidazoles
Sub Class	Sulfinylbenzimidazoles
Pubchem CID	3883
ChEBI ID	6375
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