Starting Materials

'Starting Materials' are compounds that are acceptable starting points for a synthesis. When SYNTHIA™ finds a compound that belongs to one of its lists of starting materials, and suits your criteria, it will stop expanding the search.

There are three types of starting materials in SYNTHIA™: commercially available compounds (‘Commercial’, pink nodes); compounds that have been published in scientific literature (‘Published’, blue nodes); or compounds from a custom inventory* (‘My Stockroom’, dark blue nodes).

Commercial

• List of commercially available compounds offered in the extensive MilliporeSigma catalog, including the Building Block Explorer and the Aldrich Market Select catalog
• You can select the maximum molecular weight, and maximum price per gram for a commercially available compound to be considered as a stopping point

Published

• List of compounds published in scientific literature
• You can select the maximum molecular weight, and minimum popularity for a known compound to be considered as a stopping point
• The popularity of a molecule refers to the number of times it has been made in a reaction. It is possible for a known molecule to have a popularity score of 0, if it has been described in scientific literature but not in a synthesis (examples: metabolites, isolated natural compounds, virtual compounds claimed in a patent)

My Stockroom*

• List of compounds available in a custom inventory on the user’s site
• You can select the maximum molecular weight for an inventory compound to be considered as a stopping point
• For more information on custom inventories, please refer to the 'Inventory' section 
  >> Custom Inventory

Tip: If you would like the analysis to preferentially stop on commercially available compounds, set the popularity of published compounds to a higher value, such as 25 or greater, or their molecular weight to 150 or lower.

Tip: You can decide which types of compounds should be considered as starting materials. Uncheck the box in front of the corresponding type of compounds you do not want to use as stopping points in your analysis.

Note: Some charged compounds, such as cyanide or azide, are considered ‘Published’ compounds even though their salts are commercially available. If you eliminate all published compounds as stopping points, you may miss valuable pathways involving such types of compounds.