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ChEBI And natural products of plant origin Janna Hastings ChEBI Ontology chemical entity role biological role chemical substance molecular entity application group carbonyl compound carboxy group carboxylic acid pharmaceutical chemical role solvent antibacterial drug cyclooxygenase inhibitor has part has role cefpodoxime (CHEBI:606443) Focus on natural products and metabolism Additional data items for natural products References to ontologies Species Variety Tissue Links to citations, where available Ontology representation metabolite primary metabolite drug metabolite secondary metabolite has_role Avicularin (CHEBI:65460) Two Challenges • “metabolite” is a defined class that means (roughly) some instances of a particular chemical type (i.e. with the same chemical structure) are created by metabolic processes in a living organism of a given species Not exactly a biological role Not a binary relationship • Many metabolites, very flat classification Future: “metabolite of Rhododendron” is a “metabolite” Need simplified subset of NCBI Taxonomy: • Only that subset for which we have metabolites for the species • Reduce intermediary chains of single-parent single-child taxa Thank you! Questions?
