1. And natural products of plant origin ChEBI Janna Hastings

2. ChEBI Ontology chemical entityrole carboxylic acid application antibacterial drug cefpodoxime (CHEBI:606443) pharmaceutical biological role chemical role chemical substance molecular entity group carbonyl compound solvent has role cyclooxygenase inhibitor carboxy group has part

3. Focus on natural products and metabolism

4. Additional data items for natural products Species Variety Tissue References to ontologies Links to citations, where available

5. Ontology representation metabolite primary metabolite secondary metabolite drug metabolite Avicularin (CHEBI:65460) has_role

6. 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 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 Also, we use IPNI (International plant names index) where no NCBI Not exactly a biological roleNot a binary relationship

7. Thank you! Questions?