Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38697
Common Name:	Lansoprazole
Systematic Name:	2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole
RefMet Name:	Lansoprazole
Synonyms:	[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-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzimidazoles [C0000294]
ClassyFire subclass:	Sulfinylbenzimidazoles [C0001891]
ClassyFire direct parent:	Sulfinylbenzimidazoles [C0001891]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1c(CS(=O)c2[nH]c3ccccc3n2)nccc1OCC(F)(F)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3883
CHEBI ID:	6375
HMDB ID:	HMDB0005008
KEGG ID:	C01594
Chemspider ID:	3746
METLIN ID:	919
EPA CompTox DB:	DTXCID703200
Plant Metabolite Hub(Pmhub):	MS000001667

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	6
van der Waals Molecular volume:	284.40 Å3 molecule-1
Toplogical Polar Sufrace Area:	67.87 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	4.80
Molar Refractivity:	87.80
Fraction sp3 Carbons:	0.25
sp3 Carbons:	4

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