RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0030030
RefMet name	Methylimidazole acetaldehyde
Systematic name	2-(1-methyl-1H-imidazol-4-yl)acetaldehyde
Synonyms	PubChem Synonyms
Exact mass	124.063663 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H8N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38486 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3
InChIKey	GCQHUBANENYTLB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1cc(CC=O)nc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Histidine alkaloids
Sub Class	Imidazole alkaloids
Distribution of Methylimidazole acetaldehyde in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Methylimidazole acetaldehyde
External Links
Pubchem CID	193545
ChEBI ID	28104
KEGG ID	C05827
HMDB ID	HMDB0004181
Chemspider ID	167957
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Methylimidazole acetaldehyde

Rxn ID	KEGG Reaction	Enzyme
R04674	N-Methylhistamine + H2O + Oxygen <=> Methylimidazole acetaldehyde + Ammonia + Hydrogen peroxide	N-methylhistamine:oxygen oxidoreductase (deaminating)
R04996	Methylimidazole acetaldehyde + NAD+ + H2O <=> Methylimidazoleacetic acid + NADH + H+	3-Methylimidazole acetaldehyde:NAD+ oxidoreductase

Table of KEGG human pathways containing Methylimidazole acetaldehyde

Pathway ID	Human Pathway	# of reactions
hsa00340	Histidine metabolism	2