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On the Structural Intricacies of a Metabolic Precursor: Direct Spectroscopic Detection of Water-Induced Conformational Reshaping of Mevalonolactone

On the Structural Intricacies of a Metabolic Precursor: Direct Spectroscopic Detection of Water-Induced Conformational Reshaping of Mevalonolactone

Sérgio R Domingos, Cristóbal Pérez, Melanie Schnell

J Chem Phys. 2017 Sep 28;147(12):124310.

PMID: 28964033

Abstract:

We use high-resolution rotational spectroscopy to investigate the structural intricacies of the lactone form of mevalonic acid, precursor of the mevalonate pathway. By combining microwave spectroscopy with supersonic expansions and quantum-chemical calculations, we determine the two most stable conformations of the precursor. Complementary micro-solvation studies reveal that aggregation of the first water molecule induces a substantial structural rearrangement comprising a hydroxy rotation and an endocyclic core torsion to create a favourable geometry to accommodate the water molecule. We discuss the conformational aspects of the precursor in isolation and under micro-hydrated conditions.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP674260	(±)-Mevalonolactone		674-26-0	Price

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