Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37937
Common Name:	Ranitidine
Systematic Name:	dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine
RefMet Name:	Ranitidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.1413 (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:	C13H22N4O3S
InChIKey:	VMXUWOKSQNHOCA-UKTHLTGXSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Aralkylamines [C0003899]
Massbank MS spectra:	View MS spectra
SMILES:	CN/C(=C[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3001055
CHEBI ID:	8776
HMDB ID:	HMDB0001930
KEGG ID:	D00673
Chemspider ID:	2272523
METLIN ID:	2249
EPA CompTox DB:	DTXCID10197450
Plant Metabolite Hub(Pmhub):	MS000000679

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