Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42916
Common Name:	Nizatidine
Systematic Name:	dimethyl[(4-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine
RefMet Name:	Nizatidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	331.1137 (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:	C12H21N5O2S2
InChIKey:	SGXXNSQHWDMGGP-IZZDOVSWSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Thiazoles [C0000095]
ClassyFire direct parent:	2,4-disubstituted thiazoles [C0002634]
MoNA MS spectra:	View MS spectra
SMILES:	CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(CN(C)C)n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3033637
CHEBI ID:	127604
HMDB ID:	HMDB0014723
KEGG ID:	C07270
Chemspider ID:	2298266
EPA CompTox DB:	DTXCID70209306
Plant Metabolite Hub(Pmhub):	MS000006932

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