Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38704
Common Name:	Pantoprazole
Systematic Name:	6-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole
RefMet Name:	Pantoprazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	383.0751 (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:	C16H15F2N3O4S
InChIKey:	IQPSEEYGBUAQFF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzimidazoles [C0000294]
ClassyFire subclass:	Sulfinylbenzimidazoles [C0001891]
ClassyFire direct parent:	Sulfinylbenzimidazoles [C0001891]
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccnc(CS(=O)c2[nH]c3ccc(cc3n2)OC(F)F)c1OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4679
CHEBI ID:	7915
HMDB ID:	HMDB0005017
KEGG ID:	C11806
Chemspider ID:	4517
METLIN ID:	1697
EPA CompTox DB:	DTXCID803416
Plant Metabolite Hub(Pmhub):	MS000000762

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