This explains why the average number of 3-D clusters per compound is much greater than the number of 2-D clusters per compound, as listed in Table 3.
The identified compounds are as listed (Table 1) including retention times, molecular weight, protonated and deprotonated molecules ([M+H]+ and [M-H]), MS/MS fragments, as well as their proposed identities.
These frequencies are itemized for simple, compound, and total loci, and for the fraction of simple loci to simple plus compound loci, as listed in the "Type" column of each table and defined fully in the Abbreviations.
QCT, now as a starting material, has been used to synthesize a variety of biologically active compounds, most notably the inositol, as listed in Table 2.
Motivation: Many enzymes are not absolutely specific, or even promiscuous: they can catalyze transformations of more compounds than the traditional ones as listed in, e.g. KEGG.
In building the UCD without any existing infrastructure, we had two major sources of compounds available: 1) names of molecules as listed in the literature and 2) internal working compounds, which are often referred to by their IUPAC names, common names (e.g., harmane), or CAS numbers.
As listed in Table 1, Set A had 843,845 compounds associated with 548,071 assays, Set B had 400,599 compounds associated with 4,280 unique GIs, and Set C had 265,470 compounds associated with 4,540 BSIDs.
Test compounds were dissolved in ethanol and added to the cultures to reach final concentrations as listed.
We then followed the formulas and assumptions listed in the methods section to arrive at the totals by class as listed in Tables 7 and 8 below.> -wrap-foot>> * Many arsenical compounds function as coccidiostats.
We identified 37 compounds as both mammary gland carcinogens (MGCs) listed by Rudel at al. and available in the 2002 NATA model concentration data as potentially eligible for our risk analyses here.
