Taxonomy-Focused Natural Product Databases for Carbon-13 NMR-Based Dereplication

The recent revival of the study of organic natural products as renewable sources of medicinal drugs, cosmetics, dyes, and materials motivated the creation of general purpose structural databases. Dereplication, the efficient identification of already reported compounds, relies on the grouping of str...

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Bibliographic Details
Published in:Analytica 2021-09, Vol.2 (3), p.50-56
Main Author: Nuzillard, Jean-Marc
Format: Article
Language:English
Subjects:
Analytical chemistry
Brassica
Carbon
Carbon 13
Chemical Sciences
Cosmetics
dereplication
Libraries
Mass spectrometry
Natural products
NMR
Nuclear magnetic resonance
Programming languages
Scientific imaging
Software
Taxonomy
Temperature effects
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Summary:The recent revival of the study of organic natural products as renewable sources of medicinal drugs, cosmetics, dyes, and materials motivated the creation of general purpose structural databases. Dereplication, the efficient identification of already reported compounds, relies on the grouping of structural, taxonomic and spectroscopic databases that focus on a particular taxon (species, genus, family, order, etc.). A set of freely available python scripts, CNMR_Predict, is proposed for the quick supplementation of taxon oriented search results from the naturaL prOducTs occUrrences database (LOTUS, lotus.naturalproducts.net) with predicted carbon-13 nuclear magnetic resonance data from the ACD/Labs CNMR predictor and DB software (acdlabs.com) to provide easily searchable databases. The database construction process is illustrated using Brassica rapa as a taxon example.
ISSN:2673-4532
2673-4532
DOI:10.3390/analytica2030006