Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42925
Common Name:	Amiloride
Systematic Name:	3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
RefMet Name:	Amiloride
Synonyms:	[PubChem Synonyms]
Exact Mass:	229.0479 (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:	C6H8ClN7O
InChIKey:	XSDQTOBWRPYKKA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrazines [C0000067]
ClassyFire direct parent:	Pyrazinecarboxamides [C0002085]
Massbank MS spectra:	View MS spectra
SMILES:	c1(c(N)nc(c(Cl)n1)N)C(=O)NC(=N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	137319713
CHEBI ID:	2639
HMDB ID:	HMDB0014732
KEGG ID:	C06821
Chemspider ID:	15403
MetaCyc ID:	CPD-10324
EPA CompTox DB:	DTXCID7023853
Plant Metabolite Hub(Pmhub):	MS000003481

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