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The Metabolomics Workbench Metabolite Database contains structures and annotations of biologically relevant metabolites. As of 03/23/26, the database contains 175556 entries, collected from various public sources. [from homepage]

The main objective of RefMet is to provide a standardized reference nomenclature for both discrete metabolite structures and metabolite species identified by spectroscopic techniques in metabolomics experiments. [from homepage]

A subspace of Metabolic Atlas for compartment-specific records for metabolites.

The ECMDB is an expertly curated database containing extensive metabolomic data and metabolic pathway diagrams about Escherichia coli (strain K12, MG1655). This database includes significant quantities of “original” data compiled by members of the Wishart laboratory as well as additional material derived from hundreds of textbooks, scientific journals, metabolic reconstructions and other electronic databases. Each metabolite is linked to more than 100 data fields describing the compound, its ontology, physical properties, reactions, pathways, references, external links and associated proteins or enzymes.

Metabolites in drugbank