TY - JOUR
TI - An integrated approach using UHPLC-PDA-HRMS and 2D HSQC NMR for the metabolic profiling of the red alga Laurencia: Dereplication and tracing of natural products Dedicated to the memory of Professor Constantinos Vagias.
AU - Kokkotou, K.
AU - Ioannou, E.
AU - Nomikou, M.
AU - Pitterl, F.
AU - Vonaparti, A.
AU - Siapi, E.
AU - Zervou, M.
AU - Roussis, V.
JO - Phytochemistry
PY - 2014
VL - 108
TODO - null
SP - 208-219
PB - Elsevier Ireland Ltd
SN - 0031-9422
TODO - 10.1016/j.phytochem.2014.10.007
TODO - Laurencia;  Laurencia chondrioides;  Rhodomelaceae;  Rhodophyta, acetogenin;  biological product;  brominated hydrocarbon, chemical structure;  chemistry;  isolation and purification;  Laurencia;  metabolism;  metabolomics;  nuclear magnetic resonance, Acetogenins;  Biological Products;  Hydrocarbons, Brominated;  Laurencia;  Metabolomics;  Molecular Structure;  Nuclear Magnetic Resonance, Biomolecular
TODO - The global metabolic profile of Laurencia crude red algal extracts was addressed by applying high-throughput analytical techniques, namely UHPLC-PDA-HRMS and 2D HSQC NMR. An integrated platform including software tools and databases, such as Xcalibur, ToxID, ACD/Labs and MarinLit, has been developed to mine the complex analytical data towards the accelerated identification of known metabolites and the detection of new natural products at the early stages of phytochemical analysis. In parallel, a searchable 'in-house' Laurencia-focused NMR database incorporating chemical structures, NMR spectroscopic data and reported biological activities has been generated. The screening strategy has been developed as a tool to prioritize the crude extracts to be further subjected to phytochemical analysis by tracing the presence of new natural products among the pool of known compounds. The successful application of this integrated methodology in the crude extract of Laurencia chondrioides led to the rapid detection of two new C15 bromoallene acetogenins (1 and 2), which were subsequently isolated and characterized. © 2014 Elsevier Ltd. All rights reserved.
ER -