Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37848
Common Name:	Imidazole
Systematic Name:	1H-imidazole
RefMet Name:	Imidazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	68.0374 (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:	C3H4N2
InChIKey:	RAXXELZNTBOGNW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Imidazoles [C0000078]
ClassyFire direct parent:	Imidazoles [C0000078]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cnc[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	795
CHEBI ID:	16069
HMDB ID:	HMDB0001525
KEGG ID:	C01589
Chemspider ID:	773
METLIN ID:	4190
BMRB ID:	bmse000790
MetaCyc ID:	IMIDAZOLE-RING
NP-MRD ID(NMR):	NP0000920
EPA CompTox DB:	DTXCID809616
Plant Metabolite Hub(Pmhub):	MS000007766

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