Library of 1000 Plant Volatiles for Cheminformatics Applications

Essential oils (EOs) display a range of bioactivities against several animal and plant pathogens. EOs are complex plant volatile mixtures commonly extracted through hydro-destilation and analyzed through gas chromatography-mass spectrometry (GC-MS). Few datasets exist with manually curated plant volatiles with SMILES and biosynthetic classification. The compounds in this library were chosen as they are part of the composition of EOs analyzed through GC-MS. Some of these volatiles might occur in high percentages, whereas others might only be found in trace concentrations. This library has four columns with information about the name, SMILES, and biosynthetic class and subclass of these compounds. The classification system was derived from the LOTUS: Natural Products Online database. The SMILES were manually retrieved from PubChem. This library of plant volatiles was compiled and manually curated during 2023 by Tomás Cavaco.