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α-botryoxanthin A Structure Elucidation

α-botryoxanthin A

The Initial Challenge

Botryococcus braunii is a colonial green microalga that is known for producing various types of hydrocarbons and other types of oils. In a 1998 publication, Okada and co-workers1 isolated and identified two new carotenoids in their efforts to better understand the relationship between colony color and hydrocarbon production (color being a key element to distinguish different types of colonies).

The Evidence

The CASE (Computer Assisted Structure Elucidation) Investigation

The Molecular Connectivity Diagram produced by Structure Elucidator


For this example, Fuzzy Generation mode is successfully applied to solve for a large molecule (> 1000 Da) with a large number of NMR connectivities. The Fuzzy Generation mode offers the user the capability to automatically scrutinize NMR data and provide a solution which is not available with other CASE systems. ACD/Structure Elucidator is a complete elucidation package offering tools to speed up the elucidation process and ensure that no candidate is overlooked.

1S. Okada, I.Tonegawa, H. Matsuda, M.Murakami, K. Yamaguchi Phytochem., 47:1111–1115, 1998.
2Mikhail E. Elyashberg, Kirill A. Blinov, Sergey G. Molodtsov, Antony J. Williams, and Gary E. Martin J. Chem. Inf. Model., 47 (3):1053–1066, 2007.

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