Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52596
Common Name:	5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide
Systematic Name:	3-(4-oxo-4,5-dihydro-1H-imidazol-5-id-5-yl)propanoate
RefMet Name:	4-Imidazolone-5-propionic acid
Synonyms:	4-imidazolone-5-propanoate [PubChem Synonyms]
Exact Mass:	156.0535 (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:	C6H8N2O3
InChIKey:	HEXMLHKQVUFYME-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azoles
ClassyFire subclass:	Imidazoles
ClassyFire direct parent:	Imidazoles
SMILES:	C(CC(=O)O)C1C(=O)NC=N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25243959
CHEBI ID:	27384
HMDB ID:	HMDB0001014
MetaCyc ID:	4-IMIDAZOLONE-5-PROPIONATE
Plant Metabolite Hub(Pmhub):	MS000018034

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