RefMet Compound Details

MW structure	37193 (View MW Metabolite Database details)
RefMet name	Urocanic acid
Systematic name	(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid
SMILES	C(=C\C(=O)O)/c1c[nH]cn1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	138.042928 (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	C6H6N2O2	View other entries in RefMet with this formula
InChI	InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
InChIKey	LOIYMIARKYCTBW-OWOJBTEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Histidine alkaloids
Sub Class	Imidazole alkaloids
Pubchem CID	736715
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Urocanic acid

Rxn ID	KEGG Reaction	Enzyme
R01168	L-Histidine <=> Urocanate + Ammonia	L-histidine ammonia-lyase (urocanate-forming)
R02914	4-Imidazolone-5-propanoate <=> Urocanate + H2O	4,5-Dihydro-4-oxo-5-imidazolepropanoate hydro-lyase

Table of KEGG human pathways containing Urocanic acid

Pathway ID	Human Pathway	# of reactions
hsa00340	Histidine metabolism	2