RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138952
RefMet name	Methylimidazoleacetic acid
Systematic name	2-(1-methyl-1H-imidazol-4-yl)acetic acid
Synonyms	PubChem Synonyms
Exact mass	140.058578 (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	C6H8N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38207 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
InChIKey	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1cc(CC(=O)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 Methylimidazoleacetic acid 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 Methylimidazoleacetic acid
External Links
Pubchem CID	75810
ChEBI ID	1606
KEGG ID	C05828
HMDB ID	HMDB0002820
Chemspider ID	68319
EPA CompTox	DTXCID70103375
Spectral data for Methylimidazoleacetic acid standards
NP-MRD ID(NMR)	View NMR spectra
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 Methylimidazoleacetic acid

Rxn ID	KEGG Reaction	Enzyme
R04996	Methylimidazole acetaldehyde + NAD+ + H2O <=> Methylimidazoleacetic acid + NADH + H+	3-Methylimidazole acetaldehyde:NAD+ oxidoreductase

Table of KEGG human pathways containing Methylimidazoleacetic acid

Pathway ID	Human Pathway	# of reactions
hsa00340	Histidine metabolism	1