Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38123
Common Name:	Imidazolelactic acid
Systematic Name:	2-hydroxy-3-(1H-imidazol-1-yl)propanoic acid
RefMet Name:	Imidazolelactic acid
Synonyms:	[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:	JTYMXXCJQKGGFG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Imidazoles [C0000078]
ClassyFire direct parent:	Imidazolyl carboxylic acids and derivatives [C0001227]
MoNA MS spectra:	View MS spectra
SMILES:	c1cn(CC(C(=O)O)O)cn1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	459122
CHEBI ID:	27487
HMDB ID:	HMDB0002320
KEGG ID:	C05568
Chemspider ID:	404046
METLIN ID:	6617
Plant Metabolite Hub(Pmhub):	MS000000380

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