title: 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.
abstract: 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.
authors.forename: Katerina
authors.initials: K
authors.lastname: Kokkotou
authors.forename: Efstathia
authors.initials: E
authors.lastname: Ioannou
authors.forename: Marianna
authors.initials: M
authors.lastname: Nomikou
authors.forename: Florian
authors.initials: F
authors.lastname: Pitterl
authors.forename: Ariadni
authors.initials: A
authors.lastname: Vonaparti
authors.forename: Eleni
authors.initials: E
authors.lastname: Siapi
authors.forename: Maria
authors.initials: M
authors.lastname: Zervou
authors.forename: Vassilios
authors.initials: V
authors.lastname: Roussis
mesh_terms: D054378:Acetogenins / Q000032:analysis / Q000737:chemistry / Q000302:isolation & purification*; D001688:Biological Products / Q000032:analysis / Q000737:chemistry* / Q000378:metabolism; D006842:Hydrocarbons, Brominated / Q000032:analysis / Q000737:chemistry / Q000302:isolation & purification*; D044722:Laurencia / Q000737:chemistry* / Q000378:metabolism; D055432:Metabolomics; D015394:Molecular Structure; D019906:Nuclear Magnetic Resonance, Biomolecular
chemical_list: D054378:Acetogenins; D001688:Biological Products; D006842:Hydrocarbons, Brominated