RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135935
RefMet name	Urocanic acid
Systematic name	(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37193 (Download molfile/View MW Metabolite Database details)
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
SMILES	C(=C\C(=O)O)/c1c[nH]cn1 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 Urocanic 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 Urocanic acid
External Links
Pubchem CID	736715
ChEBI ID	27248
KEGG ID	C00785
HMDB ID	HMDB0000301
Chemspider ID	643824
MetaCyc ID	UROCANATE
EPA CompTox	DTXCID10809662
NPAtlas DB	NP010452
Spectral data for Urocanic acid standards
BMRB ID(NMR)	View NMR spectra
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 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