Metabolomics Structure Database

MW REGNO: 37193
Common Name:Urocanic acid
Systematic Name:(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid
RefMet Name:Urocanic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
138.0429 (neutral)    Calculate m/z:
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Azoles [C0000436]
ClassyFire subclass:Imidazoles [C0000078]
ClassyFire direct parent:Imidazolyl carboxylic acids and derivatives [C0001227]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:736715
CHEBI ID:30817
KEGG ID:C00785
Chemspider ID:643824
BMRB ID:bmse000279
Natural Products Atlas ID:NP010452
NP-MRD ID(NMR):NP0000209
EPA CompTox DB:DTXCID10809662
Plant Metabolite Hub(Pmhub):MS000000619

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 118.12 Å3 molecule-1  
Toplogical Polar Sufrace Area: 65.98 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 0.35  
Molar Refractivity: 35.19  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite


LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y