Table 7.

The PA (in kcal mol⁻¹) and ΔPA (in kcal mol⁻¹) values [calculated at the rB3LYP/6-311 + G(3df,2p) level in vacuum and water] of the neutral, mono-, and dianionic forms of RDHLA and its metabolites

Compound	1′-S–H				2′-S–H
	Vacuum		Water		Vacuum		Water
	PA	ΔPA	PA	ΔPA	PA	ΔPA	PA	ΔPA
RDHLA	344	0	34	0	342	0	44	0
RDHBLA	350	6	23	−11	341	−1	32	−11
SDHTLA	349	4	33	0	339	−3	29	−15
3′-O-mRDHLA	384	40	34	0	388	46	34	−10
3′-O-mRDHBLA	398	53	25	−8	408	66	26	−17
3′-O-mSDHTLA	414	70	27	−7	434	92	28	−16
2′-S,3′-O-dRDHLA	458	113	36	2	−	−	−	−
1′-S,3′-O-dRDHLA	−	−	−	−	461	120	37	−7
2′-S,3′-O-dRDHBLA	466	122	37	3	−	−	−	−
1′-S,3′-O-dRDHBLA	−	−	−	−	476	135	38	−6
2′-S,3′-O-dSDHTLA	481	137	37	3	−	−	−	−
1′-S,3′-O-dSDHTLA	−	−	−	−	501	160	38	−6