Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68637
Common Name:	3-imidazol-1-yl-2-oxopropanoic acid
Systematic Name:	3-imidazol-1-yl-2-oxo-propanoic acid
RefMet Name:	3-Imidazol-1-yl-2-oxopropanoic acid
Synonyms:	3-Imidazole-2-oxopropanoate; AC1L98P4; 3-imidazol-1-yl-2-oxopropanoic acid [PubChem Synonyms]
Exact Mass:	154.0378 (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:	C6H6N2O3
InChIKey:	TZKAUGKXAWURCX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azoles
ClassyFire subclass:	Imidazoles
ClassyFire direct parent:	Imidazolyl carboxylic acids and derivatives
SMILES:	c1cn(CC(=O)C(=O)O)cn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440112
KEGG ID:	C03762
Plant Metabolite Hub(Pmhub):	MS000018068

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