Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38411
Common Name:	Imidazole-4-acetaldehyde
Systematic Name:	2-(1H-imidazol-5-yl)acetaldehyde
RefMet Name:	Imidazole-4-acetaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	110.0480 (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:	C5H6N2O
InChIKey:	MQSRGWNVEZRLDK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Imidazoles [C0000078]
ClassyFire direct parent:	Imidazoles [C0000078]
SMILES:	C(C=O)c1c[nH]cn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	150841
CHEBI ID:	27398
HMDB ID:	HMDB0003905
KEGG ID:	C05130
Chemspider ID:	132948
MetaCyc ID:	IMIDAZOLE_ACETALDEHYDE
Plant Metabolite Hub(Pmhub):	MS000018578

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