Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51321
Common Name:	N-propanoylimidazole
Systematic Name:	1-(1H-imidazol-1-yl)propan-1-one
RefMet Name:	N-Propanoylimidazole
Synonyms:	1-(1-Oxopropyl)-1H-imidazole; N-Propionylimidazole; Propionylimidazolide [PubChem Synonyms]
Exact Mass:	124.0637 (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:	C6H8N2O
InChIKey:	GDBUORNHWAZSNU-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Imidazoles [C0000078]
ClassyFire direct parent:	Carbonylimidazoles [C0002529]
SMILES:	CCC(=O)n1ccnc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	77770
CHEBI ID:	27449
KEGG ID:	C03007
Plant Metabolite Hub(Pmhub):	MS000017755

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