Simulation of malate and citrate isotopologues and their dependence on Citrate-Malate Shuttle (CMS) activity or anaplerosis

This dataset contains supplementary data to the article entitled: “Krebs Takes a Turn at Cell Differentiation”, by Stanislaw Deja, Peter Crawford and Shawn Burgess. The supplementary data contain metabolic flux analysis simulations of Malate and Citrate isotopologues, as well as the Malate M+2 / Citrate M+2 ratio during [U-13C6]glucose metabolism across a range of anaplerotic and Citrate-Malate Shuttle (CMS) flux. Details of the metabolic flux analysis (MFA) model are provided. For a given malate M+2 / citrate M+2 ratio there are innumerable combinations of solutions for dilution by anaplerosis and Citrate-Malate Shuttle activity. For a stable level of anaplerosis, malate M+2 / citrate M+2 ratio will decrease with the increasing activity of CMS, although in nonlinear fashion.