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 commercial or published compounds, and suits your criteria for starting material, it will stop expanding the analysis.

There are three types of starting materials in SYNTHIA™: commercially available compounds (Commercial); compounds that have been published in scientific literature (Published); or compounds from a custom inventory* (My Stockroom). You can define limits for these compounds to be considered a stopping point. If a compound is outside any of these limits, SYNTHIA™ will continue searching until it finds compounds that satisfy all the criteria.

Commercial

Commercially available compounds offered in the extensive MilliporeSigma catalog, including Building Block Explorer and Aldrich Market Select catalog. Customizable limits for these compounds include:

• Maximum molecular weight, in g/mol.
• Maximum price per gram, in $/g.
• Minimum available quantity, in g.
• Compounds with Spend-Based Emission Factors information available.

Spend-Based Emission Factors are calculated based on the Environmentally Extended Input-Output (EEIO) model and reported in kgCO₂eq/EUR.

Published

Compounds published in scientific literature included in our Published Compounds databases. Customizable limits for these compounds include:

• Maximum molecular weight, in g/mol.
• Minimum popularity, in $/g.

Popularity refers to the number of times a compound has been made in a reaction. It is possible for a known compound 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*

Compounds available in a custom inventory on the user’s site. Customizable limits for these compounds include:

• Maximum molecular weight, in g/mol.

For more information on custom inventories, please refer to the “Inventory” section.
>> 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 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.