Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H6N2O2
InChIKey:	LOIYMIARKYCTBW-OWOJBTEDSA-N
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
SMILES:	C(=C\C(=O)O)/c1c[nH]cn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	736715
CHEBI ID:	30817
HMDB ID:	HMDB0000301
KEGG ID:	C00785
Chemspider ID:	643824
METLIN ID:	298
BMRB ID:	bmse000279
MetaCyc ID:	UROCANATE
Natural Products Atlas ID:	NP010452
NP-MRD ID(NMR):	NP0000209
EPA CompTox DB:	DTXCID10809662
Plant Metabolite Hub(Pmhub):	MS000000619

References

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