MetIDB: A Publicly Accessible Database of Predicted and Experimental 1H NMR Spectra of Flavonoids

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• 作者：Velitchka V. Mihaleva ; Tim A. H. te Beek ; Frank van Zimmeren ; Sofia Moco ; Reino Laatikainen ; Matthias Niemitz ; S.-P. Korhonen ; Marc A. van Driel ; Jacques Vervoort
• 刊名：Analytical Chemistry
• 出版年：2013
• 出版时间：September 17, 2013
• 年：2013
• 卷：85
• 期：18
• 页码：8700-8707
• 全文大小：403K
• 年卷期：v.85,no.18(September 17, 2013)
• ISSN：1520-6882

文摘

Identification of natural compounds, especially secondary metabolites, has been hampered by the lack of easy to use and accessible reference databases. Nuclear magnetic resonance (NMR) spectroscopy is the most selective technique for identification of unknown metabolites. High quality ¹H NMR (proton nuclear magnetic resonance) spectra combined with elemental composition obtained from mass spectrometry (MS) are essential for the identification process. Here, we present MetIDB, a reference database of experimental and predicted ¹H NMR spectra of 6000 flavonoids. By incorporating the stereochemistry, intramolecular interactions, and solvent effects into the prediction model, chemical shifts and couplings were predicted with great accuracy. A user-friendly web-based interface for MetIDB has been established providing various interfaces to the data and data-mining possibilities. For each compound, additional information is available comprising compound annotation, a ¹H NMR spectrum, 2D and 3D structure with correct stereochemistry, and monoisotopic mass as well as links to other web resources. The combination of chemical formula and ¹H NMR chemical shifts proved to be very efficient in metabolite identification, especially for isobaric compounds. Using this database, the process of flavonoid identification can then be significantly shortened by avoiding repetitive elucidation of already described compounds.