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Published September 4, 2022 | Version 0.0.2
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Natural products structure database LOTUS supplemented with predicted 13C NMR chemical shifts.

  • 1. CNRS, University of Reims Champagne Ardenne

Contributors

Project member:

  • 1. Tartu University, Estonia

Description

A structure database of natural products in SDF format was created from the LOTUS database version 7 .

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

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

File 220525_frozen_metadata.csv was downloaded from the LOTUS database version 7 and the SMILES chains of the compounds were collected.

The SMILES chains were translated to 2D chemical strucures 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 220525_frozen_metadata.csv .

Archive file acd_lotusv7.zip contains acd_lotusv7.sdf with 201,010 compound descriptions inside.

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

The title line in firstmol.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 220525_frozen_metadata.csv .

Archive file hose_lotusv7.zip contains hose_lotusv7.sdf with 201,021 compound descriptions inside, from the LOTUS database. The chemical shift values were predicted by means of the HOSE-code-based 13C NMR chemical shifts predictor in nmrshiftdb2 . More details are given in the nmrshiftdb2 wiki and in a publication .

Files

acd_lotusv7.zip

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