Compounds

In enviPath, a compound object stores the structure of a chemical compound. Compounds are assigned to Packages, compounds with equal structure exist only once in each package. Therefore, a compound is identified by its canonical SMILES representation (Absolute SMILES created with the CDK library). Compounds provide connections to other enviPath objects like, e.g., pathways and reactions, as well as a reference to the corresponding PubChem entry.

A list of all available compounds is provided here. To view all compounds of a particular package, select the package first, then the compounds within this package (http://envipath.org/package/<id>/compound).

• Compounds can be created manually by drawing the structure with the Ketcher chemical structure editor or by providing the structure as SMILES or Molfile.
• Alternatively, compounds are created during pathway prediction, where each node in the pathway corresponds to a compound.