As our package ‘photobiologyInOut’ (versions >= 0.4.15) supports the automatic import of the files returned by the Quick TUV Calculator, we show here how to produce such files, and link to an example showing how to import and plot them in R.
Molecular weights, structures and properties of metabolites and other compounds:
Abscisic acid and Jasmonic acid: guess which structrure is which… to find the answer use the link above.
3D structures, and chemical structure files are also available for download.
National Center for Biotechnology Information. PubChem Compound Database; CID=5281166, https://pubchem.ncbi.nlm.nih.gov/compound/5281166 (accessed Dec 8, 2016).
National Center for Biotechnology Information. PubChem Compound Database; CID=5280896, https://pubchem.ncbi.nlm.nih.gov/compound/5280896 (accessed Dec 8, 2016).
If you use data from the database in a publication, check the citation instructions at https://pubchem.ncbi.nlm.nih.gov/citations.html