Natural products structure database LOTUS supplemented with predicted 13C NMR chemical shifts.

A structure database of natural products in SDF format was created from the LOTUS database version 9 .

This database is intended to facilitate the dereplication of natural products.

The LOTUS database was described in this publication (free download).

File 220916_frozen_metadata.csv was downloaded from the LOTUS database version 9 and the SMILES chains of the compounds were collected.

The SMILES chains were translated to 2D chemical structures using python scripts relying on the RDKit library.

Each compound was associated to predicted ¹³C NMR chemical shifts by means of an already reported procedure (free download).

Each compound was also supplemented with metadata from file 220916_frozen_metadata.csv .

Archive file acd_lotusv9.sdf.zip contains acd_lotusv9.sdf with 218,478 compound descriptions inside.

Archive file acd_lotusv9.NMRUDB.zip is a compressed version of acd_lotusv9.NMRUDB, itself created by importation of file acd_lotusv9.sdf in an ACD/Labs database file (new with version 0.0.4).

The description of the first compound was copied in file firstmolv9.sdf and is provided for a quick inspection of the database content.

The title line in firstmolv9.sdf is Q43656_2, meaning that more data about this compound may be found by searching in Wikidata for Q43656 and that the initial data was given by line 2 in file 220916_frozen_metadata.csv .

Files acd_lotusv9.sdf acd_lotusv9.NMRUDB contain biological taxonomy data from file 220916_frozen_metadata.csv that were not exploited in acd_lotusv7. Sub-files dealing with a particular taxon can be easily produced now.

Chemical shift calculations for ¹³C nuclei using the HOSE code approach are available here for the compounds in acd_lotusv7.