You can register a single chemical entity with salts or solvents, as required, and associated Batch data from either the Search page (Create a new… > Molecule) or Molecules page (+ Create a new molecule). A chemical entity can be a chemical structure, a structureless entity, or a mixture.
Structureless chemical entities can be used to register molecules where the structure is either unknown, or large, such as antibodies, sequences or snips, proteins, etc.
Mixture chemical entities can contain 2 or more structural fragments.
Register a chemical structure with salts:
- Click “Launch the Structure Editor” or paste the SMILES, MOL file or IUPAC name in the Structure box.
- To add salts:
If the structure you provided contains salts or solvents drawn as part of the chemical structure, click the “Strip” radio button.
- To add salts:
- To enter salt or solvent information textually (not included in the structure object):
- Click the “Stoichiometry” radio button.
- Enter the salt ratio then type the salt name. A filtered list of salts will be displayed. Select the appropriate salt.
- For solvents, enter the solvent ratio and select the solvent from the pick list.
If the salt or solvent you need is not in the list, please contact support to have the salt or solvent added.
If you want to register a pair of pure enantiomers with unknown absolute configuration, please see this article.
Register a chemical entity without a structure (a structureless or “No-Struct” entity):
- Do not click "Launch the Structure Editor" and leave “Structure” box blank.
- Fill in any data you wish to populate for your Batch user-defined fields in the “Batch Information” section. Note: The Batch Salt will be set to "Unknown Salt".
- Select the desired Project and click the green “Create Molecule” button.
- Click Launch the Structure Editor to draw the mixture or paste the SMILES, MOL file or IUPAC name in the Structure box.
- Click the “Stoichiometry” (!) radio button.
- If salts or solvents to be added, enter Salt and/or Solvent
- If the “Salt” field is left blank, the Salt will be set to "No Salt, free base or acid".
Your registered mixture will look like this:
Note: If you choose Strip, the Vault will try to strip salts and solvents from the structure. If a salt is recognized, a single entity with salt information in the salt batch field will be registered.
If no salts are recognized, an error message is displayed.