title: A rapid and facile method for the dereplication of purified natural products.
abstract: A new approach to the use of commercial databases for the dereplication of purified natural products has been developed. This is based on searching a text file that links each structure with its molecular weight and an exact count of the number of methyl, methylene, and methine groups it contains. Analysis of such a text file, constructed from a database containing more than 126,000 natural product structures, revealed that these data, readily measured using MS and NMR spectroscopy, are highly discriminating. The identification of an alkaloid and a sesquiterpene using this new approach is described.
authors.affiliation: GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK.
authors.forename: J
authors.initials: J
authors.lastname: Bradshaw
authors.forename: D
authors.initials: D
authors.lastname: Butina
authors.forename: A J
authors.initials: AJ
authors.lastname: Dunn
authors.forename: R H
authors.initials: RH
authors.lastname: Green
authors.forename: M
authors.initials: M
authors.lastname: Hajek
authors.forename: M M
authors.initials: MM
authors.lastname: Jones
authors.forename: J C
authors.initials: JC
authors.lastname: Lindon
authors.forename: P J
authors.initials: PJ
authors.lastname: Sidebottom
mesh_terms: D000470:Alkaloids / Q000032:analysis / Q000737:chemistry*; D047151:Amaryllidaceae Alkaloids; D001688:Biological Products; D020650:Combinatorial Chemistry Techniques; D016208:Databases, Factual; D006575:Heterocyclic Compounds, 3-Ring / Q000737:chemistry; D006576:Heterocyclic Compounds, 4 or More Rings / Q000737:chemistry; D020128:Inhibitory Concentration 50; D013058:Mass Spectrometry; D015394:Molecular Structure; D008970:Molecular Weight; D019906:Nuclear Magnetic Resonance, Biomolecular; D012717:Sesquiterpenes / Q000032:analysis / Q000737:chemistry*; D012984:Software; D013237:Stereoisomerism
chemical_list: C445942:3-hydroxycinnamolide; D000470:Alkaloids; D047151:Amaryllidaceae Alkaloids; D001688:Biological Products; D006575:Heterocyclic Compounds, 3-Ring; D006576:Heterocyclic Compounds, 4 or More Rings; D012717:Sesquiterpenes; C445941:narcissidine