Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87136
Common Name:	1-Carboxymethylmetronidazole
Systematic Name:	2-(2-methyl-5-nitro-imidazol-1-yl)acetic acid
RefMet Name:	1-Carboxymethylmetronidazole
Synonyms:	2-methyl-5-nitroimidazole-1-acetic acid [PubChem Synonyms]
Exact Mass:	185.0437 (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:	C6H7N3O4
InChIKey:	RVEGZXNRNWUYKI-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids and derivatives [C0000060]
SMILES:	Cc1ncc(n1CC(=O)O)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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PubChem CID:	115249
CHEBI ID:	166515
HMDB ID:	HMDB0244289
Chemspider ID:	103119

Calculated physicochemical properties:

No data available

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