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

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...

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Published inAnalytical chemistry (Washington) Vol. 85; no. 18; pp. 8700 - 8707
Main Authors Mihaleva, Velitchka V, te Beek, Tim A. H, van Zimmeren, Frank, Moco, Sofia, Laatikainen, Reino, Niemitz, Matthias, Korhonen, S.-P, van Driel, Marc A, Vervoort, Jacques
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 17.09.2013
Subjects
Accessibility
Analytical chemistry
Chemical compounds
constituents
Databases, Factual
extracts
Flavonoids
Flavonoids - analysis
Forecasting
hplc-spe-nmr
Hydrogen
Identification
information-system
Magnetic Resonance Spectroscopy - methods
Mass spectrometry
Mathematical models
Metabolites
NMR
Nuclear magnetic resonance
products
Spectra
Stereochemistry
structural elucidation
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Summary: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.
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ISSN:0003-2700
1520-6882
DOI:10.1021/ac4016837