Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206788
Common Name:	Ranitidine N-oxide
Systematic Name:	N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitro-vinyl]amino]ethylsulfanylmethyl]-2-furyl]methanamine oxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.1362 (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:	C13H22N4O4S
InChIKey:	DFJVUWAHTQPQCV-MDWZMJQESA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Heteroaromatic compounds
ClassyFire direct parent:	Heteroaromatic compounds
SMILES:	CN/C(=C[N+](=O)[O-])/NCCSCc1ccc(C[N+](C)(C)[O-])o1
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	3033888
CHEBI ID:	83498
HMDB ID:	HMDB0242120
Chemspider ID:	2298463

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