A method that relies on carbon-13 nuclear magnetic resonance (NMR) spectroscopy, elaborated in earlier works of the author's research group, requires the availability of a dedicated database that establishes relationships between chemical structures, biological and chemical taxonomy, and spectroscopy. The construction of such a database, called acd_lotus, was reported earlier and its usefulness was only illustrated by three examples. This dataset provides the results of structure searches carried out starting from 58 carbon-13 NMR data sets recorded on compounds selected in the metabolomics section of BMRB, the biological magnetic resonance bank.

This data set constitutes the Supplementary material of a preprint deposited in ChemRXiv by Jean-Marc Nuzillard, entitled "Identification of known natural products by querying a carbon-13 nuclear magnetic resonance database — an assessment".