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. Author manuscript; available in PMC: 2013 Sep 17.
Published in final edited form as: Chem Res Toxicol. 2012 Jul 3;25(9):1842–1861. doi: 10.1021/tx3000494

Table 5.

Structure of the y2 ions of products 5-h-Cys[αC], 5-h-Cys[βC], 5-h-Gly[αC]. (S) and (R) stand for the absolute configuration chirality of the carbon center.

Product y2 ion after cyclization Absolute
Configuration		 G0298
(kcal/mol)
5-h-Cys[αC] graphic file with name nihms482011t25.jpg (S,S)
(S,R) 		No convergence
5-h-Cys[βC] graphic file with name nihms482011t26.jpg (S,S)
(S,R) 		29.49
15.69
5-h-Gly[αC]

Gly[αC] has a S configuration after addition of the acetyl radical		 graphic file with name nihms482011t27.jpg (S,S,S)
(S,S,R) 		1.88
1.25
5-h-Gly[αC]

Gly[αC] has a R configuration after addition of the acetyl radical		 graphic file with name nihms482011t28.jpg (S,R,S)
(S,R,R) 		3.14
0.00