Proanthocyanidin Block Arrays (PACBAR) for Comprehensive Capture and Delineation of Proanthocyanidin Structures.

Shuxi Jing, Wayne E Zeller, Daneel Ferreira, Bin Zhou, Joo-Won Nam, Ana Bedran-Russo, Shao-Nong Chen, Guido F Pauli

Journal of agricultural and food chemistry 2020 Nov 25

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Proanthocyanidins (PACs) are near-ubiquitous and chemically complex metabolites, prototypical of higher plants. Their roles in food/feed/nutrition and ethnomedicine are widely recognized but poorly understood. With the analysis of evidence that underlies this challenge, this perspective identifies shortcomings in capturing and delineating PAC structures as key factors. While several groups have forwarded new representations, a consensus method that captures PAC structures concisely and offers high integrity for electronic storage is required to reduce confusion in this expansive field. The PAC block arrays (PACBAR) system fills this gap by providing precise and human- and machine-readable structural descriptors that capture PAC metabolomic structural diversity. PACBAR enables communication of PAC structures for the development of precise structure-activity relationships and will assist in advancing PAC research to the next level.

Citation

Shuxi Jing, Wayne E Zeller, Daneel Ferreira, Bin Zhou, Joo-Won Nam, Ana Bedran-Russo, Shao-Nong Chen, Guido F Pauli. Proanthocyanidin Block Arrays (PACBAR) for Comprehensive Capture and Delineation of Proanthocyanidin Structures. Journal of agricultural and food chemistry. 2020 Nov 25;68(47):13541-13549