![Author ORCID: We display the ORCID iD icon alongside authors names on our website to acknowledge that the ORCiD has been authenticated when entered by the user. To view the users ORCiD record click the icon. [opens in a new tab]](https://chemrxiv.org/engage/assets/public/chemrxiv/images/logos/orcid.png)
Abstract
The present article reports the creation and usage of a general natural product database for structural dereplication of natural products. This database, acd_lotusv7, is based on the LOTUS natural products database as the unique source of chemical structures. Database construction and use for dereplication relies on the commercial ACD/Labs C+H Predictor and DB software. The linkage of each natural compound with a Wikidata resource identifier accelerates the access to the primary literature data such as biologic origin and bibliographic references.
Supplementary materials
Title
Graphical Abstract
Description
Graphical Abstract
Actions
Supplementary weblinks
Title
Natural products structure database LOTUS supplemented with predicted 13C NMR chemical shifts.
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. 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. 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.
Actions
View Title
software tools for the construction of the acd_lotusv7.sdf fi
Description
The URL gives access to the ressource software and how to use them to build the acd_lotusv7.sdf file.
Actions
View 
