TY - JOUR
T1 - First-principles identification of C-methyl-scyllo-inositol (mytilitol) – A new species-specific metabolite indicator of geographic origin for marine bivalve molluscs (Mytilus and Ruditapes spp.)
AU - Aru, Violetta
AU - Motawie, Mohammed Saddik
AU - Khakimov, Bekzod
AU - Sørensen, Klavs Martin
AU - Møller, Birger Lindberg
AU - Engelsen, Søren Balling
PY - 2020
Y1 - 2020
N2 - This study presents a level-1 identification of the seven carbon (7-C) sugar C-methyl-scyllo-inositol (mytilitol) in mussels and clams (Mytilus and Ruditapes spp., respectively) purchased in Denmark and Italy. For each sample, the hydrophilic extract of the soft tissue was analyzed by proton nuclear magnetic resonance (1H NMR) spectroscopy using a 600 MHz NMR spectrometer. A first tentative identification of mytilitol was carried out by computing a statistical total correlation spectroscopy (STOCY) analysis of the 1H NMR spectra, followed by a level-1 identification based on first-principles methods including chemical synthesis, structure elucidation and standard-addition experiments. Mytilitol was quantified in the 1H NMR spectra and its average relative concentration turned out to be significantly lower in clams than in mussels (p-value < 0.001), with Danish mussels having the highest mytilitol concentration. Principal component analysis (PCA) of the NMR dataset brought further evidence to a species-specific and geographic-dependent content of mytilitol in mussels and clams.
AB - This study presents a level-1 identification of the seven carbon (7-C) sugar C-methyl-scyllo-inositol (mytilitol) in mussels and clams (Mytilus and Ruditapes spp., respectively) purchased in Denmark and Italy. For each sample, the hydrophilic extract of the soft tissue was analyzed by proton nuclear magnetic resonance (1H NMR) spectroscopy using a 600 MHz NMR spectrometer. A first tentative identification of mytilitol was carried out by computing a statistical total correlation spectroscopy (STOCY) analysis of the 1H NMR spectra, followed by a level-1 identification based on first-principles methods including chemical synthesis, structure elucidation and standard-addition experiments. Mytilitol was quantified in the 1H NMR spectra and its average relative concentration turned out to be significantly lower in clams than in mussels (p-value < 0.001), with Danish mussels having the highest mytilitol concentration. Principal component analysis (PCA) of the NMR dataset brought further evidence to a species-specific and geographic-dependent content of mytilitol in mussels and clams.
KW - Bivalve molluscs
KW - C-methyl-scyllo-inositol
KW - Foodome
KW - Metabolomics
KW - Mytilitol
KW - NMR spectroscopy
KW - Seafood
KW - Seven-carbon (7-C) sugar alcohols
U2 - 10.1016/j.foodchem.2020.126959
DO - 10.1016/j.foodchem.2020.126959
M3 - Journal article
C2 - 32474235
AN - SCOPUS:85085269250
VL - 328
JO - Food Chemistry
JF - Food Chemistry
SN - 0308-8146
M1 - 126959
ER -