Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	149449
Common Name:	Dexlansoprazole
Systematic Name:	2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazole
RefMet Name:	Dexlansoprazole
Synonyms:	2-((R)-((3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole; Dexlansoprazole [PubChem Synonyms]
Exact Mass:	369.0759 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C16H14F3N3O2S
InChIKey:	MJIHNNLFOKEZEW-RUZDIDTESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzimidazoles [C0000294]
ClassyFire subclass:	Sulfinylbenzimidazoles [C0001891]
SMILES:	Cc1c(C[S@@](=O)c2[nH]c3ccccc3n2)nccc1OCC(F)(F)F
Studies:	Available studies (via RefMet name)

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PubChem CID:	9578005
CHEBI ID:	135931
Drugbank ID:	DB05351
CHEMBL ID:	CHEMBL1201863

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y