Urocanic acid

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Systematic / IUPAC Name: 3-(1H-Imidazol-4-yl)-2-propenoic acid

ID: Reference770

Other Names: Imidazole-4-acrylic acid;
Imidazoleacrylic acid;
2-Propenoic acid, 3-(1H-imidazol-4-yl)-;
3-Imidazol-4-ylacrylic acid;
3-(4-Imidazolyl)acrylic acid ; more

Formula: C6H6N2O2

Class: Endogenous Metabolites

Spectral Data

Urocanic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 5
No. of Spectra 561
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 3/6/2015 10:56:37 AM
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Identificators

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+
InChI Key LOIYMIARKYCTBW-OWOJBTEDSA-N
Canonical SMILES C1=C(NC=N1)C=CC(=O)O
CAS 104983
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Other Names Imidazole-4-acrylic acid;
Imidazoleacrylic acid;
2-Propenoic acid, 3-(1H-imidazol-4-yl)-;
3-Imidazol-4-ylacrylic acid;
3-(4-Imidazolyl)acrylic acid;
2-Propenoic acid, 3-(1H-imidazol-5-yl)-;
3-(4-Imidazolyl)acrylate;
3-(1H-Imidazol-4-yl)acrylate;
3-(1H-Imidazol-4-yl)prop-2-enoic acid;
Urocaninic acid

In Other Databases

HMDb HMDB00301; HMDB02241; HMDB00301; HMDB02241
ChemSpider 643824
ChEBI CHEBI:30817
Wikipedia Urocanic acid
ChEMBL CHEMBL1236602
ChemIDPlus 000104983; 007699356; 003465723
KEGG C00785
PubChem 736715