Metabolites · 2026
Sex-Driven Variation in Polar Metabolites and Lipid Motifs of Paracentrotus lividus Gonads Profiled by 1H NMR.
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Ibanco-Cañete Ricardo, Carbonell-Garzón Estela, Amorós-Trujillo Sergio, Sanchez-Jerez Pablo, Marhuenda Egea Frutos Carlos
Аннотация
BACKGROUND/OBJECTIVES: Sea urchin gonads ("roe") are a valuable seafood product and a chemically complex matrix whose composition varies with physiology and environment. We present a biphasic extraction and 1H NMR workflow to build a reusable reference inventory of polar metabolites and apolar lipid features in Paracentrotus lividus.
METHODS: Gonads from 37 adults (23 males, 14 females) collected at two sites (Alicante and Jávea-Dénia, Spain; October 2024) were lyophilized, extracted with methanol/chloroform/water, and analyzed by 400 MHz 1H NMR in buffered aqueous solution (polar) and CDCl3 (apolar). Polar metabolite identification combined 1D patterns with database matching and 1H-13C HSQC confirmation on representative samples, yielding 71 annotated resonances corresponding to 37 metabolites spanning amino acids, osmolytes/quaternary amines, carbohydrates/aminosugars, and nucleoside/purine-related compounds.
RESULTS: Polar fingerprints enabled supervised modelling: PLS-LDA separated sexes with low cross-validated error, and SPA/COSS ranking highlighted glycine, alanine, creatine and osmolyte-associated signals as key discriminants; pathway mapping supported the enrichment of amino-acid and one-carbon/purine networks. Apolar spectra were annotated at the motif level and used for lipid-index estimation, indicating substantial unsaturation but low docosahexaenoic acid (DHA) and modest sex effects.
CONCLUSIONS: The curated peak lists and reporting framework facilitate reproducible NMR annotation and future comparative studies of P. lividus gonads.
METHODS: Gonads from 37 adults (23 males, 14 females) collected at two sites (Alicante and Jávea-Dénia, Spain; October 2024) were lyophilized, extracted with methanol/chloroform/water, and analyzed by 400 MHz 1H NMR in buffered aqueous solution (polar) and CDCl3 (apolar). Polar metabolite identification combined 1D patterns with database matching and 1H-13C HSQC confirmation on representative samples, yielding 71 annotated resonances corresponding to 37 metabolites spanning amino acids, osmolytes/quaternary amines, carbohydrates/aminosugars, and nucleoside/purine-related compounds.
RESULTS: Polar fingerprints enabled supervised modelling: PLS-LDA separated sexes with low cross-validated error, and SPA/COSS ranking highlighted glycine, alanine, creatine and osmolyte-associated signals as key discriminants; pathway mapping supported the enrichment of amino-acid and one-carbon/purine networks. Apolar spectra were annotated at the motif level and used for lipid-index estimation, indicating substantial unsaturation but low docosahexaenoic acid (DHA) and modest sex effects.
CONCLUSIONS: The curated peak lists and reporting framework facilitate reproducible NMR annotation and future comparative studies of P. lividus gonads.