RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0009104
RefMet name	Imidazoleacetic acid
Systematic name	2-(1H-imidazol-5-yl)acetic acid
Synonyms	PubChem Synonyms
Exact mass	126.042928 (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	C5H6N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37979 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
InChIKey	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(c1c[nH]cn1)C(=O)O 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 Imidazoleacetic 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 Imidazoleacetic acid
External Links
Pubchem CID	96215
ChEBI ID	16974
KEGG ID	C02835
HMDB ID	HMDB0002024
Chemspider ID	86856
MetaCyc ID	4-IMIDAZOLEACETATE
Spectral data for Imidazoleacetic acid standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS 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 Imidazoleacetic acid

Rxn ID	KEGG Reaction	Enzyme
R04065	Imidazole-4-acetaldehyde + NAD+ + H2O <=> Imidazole-4-acetate + NADH + H+	Imidazole acetaldehyde:NAD+ oxidoreductase

Table of KEGG human pathways containing Imidazoleacetic acid

Pathway ID	Human Pathway	# of reactions
hsa00340	Histidine metabolism	1