posted on 2024-02-15, 06:05authored byJuan F. Avellaneda-Tamayo, Ana L. Chávez-Hernández, Diana L. Prado-Romero, José L. Medina-Franco
Food chemicals have a fundamental role in our lives,
with an extended
impact on nutrition, disease prevention, and marked economic implications
in the food industry. The number of food chemical compounds in public
databases has substantially increased in the past few years, which
can be characterized using chemoinformatics approaches. We and other
groups explored public food chemical libraries containing up to 26,500
compounds. This study aimed to analyze the chemical contents, diversity,
and coverage in the chemical space of food chemicals and additives
and, from here on, food components. The approach to food components
addressed in this study is a public database with more than 70,000
compounds, including those predicted via omics techniques.
It was concluded that food components have distinctive physicochemical
properties and constitutional descriptors despite sharing many chemical
structures with natural products. Food components, on average, have
large molecular weights and several apolar structures with saturated
hydrocarbons. Compared to reference databases, food component structures
have low scaffold and fingerprint-based diversity and high structural
complexity, as measured by the fraction of sp3 carbons.
These structural features are associated with a large fraction of
macronutrients as lipids. Lipids in food components were decompiled
by an analysis of the maximum common substructures. The chemical multiverse
representation of food chemicals showed a larger coverage of chemical
space than natural products and FDA-approved drugs by using different
sets of representations.