ArticleDrug metabolism letters2018
Using LC Retention Times in Organic Structure Determination: Drug Metabolite Identification.
Article in Drug metabolism letters, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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Who cites it
2 citing papers in PubMed.
- Review
- AI redefines mass spectrometry chemicals identification: retention time prediction in metabolomics and for a Human Exposome Project.Frontiers in public health · 2025Review
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundThere is a continued need for improvements in the efficiency of metabolite structure elucidation.
objectiveWe propose to take LC Retention Time (RT) into consideration during the process of structure determination.
methodsHerein, we develop a simple methodology that employs a Chromatographic Hydrophobicity Index (CHI) framework for standardizing LC conditions and introduce and utilize the concept of a predictable CHI change upon Phase 1 biotransformation (CHIbt). Through the analysis of literature examples, we offer a Quantitative Structure-Retention Relationship (QSRR) for several types of biotransformation (especially hydroxylation) using physicochemical properties (clogP, hydrogen bonding).
resultsThe CHI system for retention indexing is shown to be practical and simple to implement. A database of CHIbt values has been created from re-incubation of 3 compounds and from analysis of an additional 17 datasets from the literature. Application of this database is illustrated.
conclusionIn our experience, this simple methodology allows complementing the discovery efforts that saves resources for in-depth characterization using NMR.
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