Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71873
Common Name:	Imidazole propionate
Systematic Name:	3-imidazol-1-ylpropionate
RefMet Name:	Imidazole propanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	139.0510 (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:	C6H7N2O2
InChIKey:	VSFNAZLYGOOSEY-UHFFFAOYSA-M
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Imidazoles [C0000078]
ClassyFire direct parent:	Imidazolyl carboxylic acids and derivatives [C0001227]
SMILES:	C(Cn1ccnc1)C(=O)[O-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6984337
CHEBI ID:	72991
MetaCyc ID:	IMIDAZOLE-PROPIONATE

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