Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38710
Common Name:	Rabeprazole
Systematic Name:	2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole
RefMet Name:	Rabeprazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	359.1304 (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:	C18H21N3O3S
InChIKey:	YREYEVIYCVEVJK-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:	Cc1c(CS(=O)c2[nH]c3ccccc3n2)nccc1OCCCOC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5029
CHEBI ID:	8768
HMDB ID:	HMDB0005026
KEGG ID:	C07864
Chemspider ID:	4853
EPA CompTox DB:	DTXCID1024122
Plant Metabolite Hub(Pmhub):	MS000004032

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