Experimental data for molecule 135
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 135 |
124886 |
Glutathione |
|
C10H17N3O6S |
307.321 |
0 |
70-18-8 |
RWSXRVCMGQZWBV-WDSKDSINSA-N |
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N |
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid |
Stability Constants
| MolID |
Name |
Metal |
Constant |
Species |
Reactants |
T (°C) |
Ionic Strength (M) |
Electrolyte |
logβ (or logK) |
ΔrH° (kcal/mol) |
ΔrS° (kcal/mol) |
ΔrG° (kcal/mol) |
Ref. for Thermal Dynamics Data |
| 135 |
Glutathione |
Hg2+ |
logK |
ML |
M; L |
25 |
0.1 |
None |
26.0 |
|
|
|
04MSM |
| 135 |
Glutathione |
Hg2+ |
logK |
ML2 |
M; L; L |
25 |
0.1 |
None |
33.4 |
|
|
|
04MSM |
| 135 |
Glutathione |
Hg2+ |
logK |
MLH |
ML; H |
25 |
0.1 |
None |
6.5 |
|
|
|
04MSM |
| 135 |
Glutathione |
Hg2+ |
logK |
MLH2 |
MHL; H |
25 |
0.1 |
None |
3.2 |
|
|
|
04MSM |
| 135 |
Glutathione |
Hg2+ |
logK |
ML |
MOHL; H |
25 |
0.1 |
None |
10.2 |
|
|
|
04MSM |
| 135 |
Glutathione |
Hg2+ |
logK |
ML2H |
ML2; H |
25 |
0.1 |
None |
9.0 |
|
|
|
04MSM |
| 135 |
Glutathione |
Hg2+ |
logK |
ML2H2 |
MHL2; H |
25 |
0.1 |
None |
9.9 |
|
|
|
04MSM |
| 135 |
Glutathione |
Hg2+ |
logK |
ML2H3 |
MH2L2; H |
25 |
0.1 |
None |
3.0 |
|
|
|
04MSM |
| 135 |
Glutathione |
Hg2+ |
logβ |
ML |
M; L |
25 |
0.0 |
NaI |
33.54 |
|
|
|
11CFFS |
| 135 |
Glutathione |
Hg2+ |
logβ |
MLH |
M; L; H |
25 |
|
NaI |
41.00 |
|
|
|
11CFFS |
| 135 |
Glutathione |
Hg2+ |
logβ |
MLH2 |
M; L; H; H |
25 |
|
NaI |
44.78 |
|
|
|
11CFFS |
| 135 |
Glutathione |
Hg2+ |
logβ |
ML2 |
M; L; L |
25 |
|
NaI |
41.33 |
|
|
|
11CFFS |
| 135 |
Glutathione |
Hg2+ |
logβ |
ML2H |
M; L; L; H |
25 |
|
NaI |
51.63 |
|
|
|
11CFFS |
| 135 |
Glutathione |
Hg2+ |
logβ |
ML2H2 |
M; L; L; H; H |
25 |
|
NaI |
61.07 |
|
|
|
11CFFS |
| 135 |
Glutathione |
Hg2+ |
logβ |
ML2H3 |
M; L; L; H; H; H; |
25 |
|
NaI |
65.58 |
|
|
|
11CFFS |
Solvation Free Energy
| MolID |
Name |
ΔGsolv (kcal/mol) |
Reference |
pKa
| MolID |
Name |
Species |
pKa |
T (°C) |
Ionic Strength (M) |
Electrolyte |
Ref. for pKa |
ΔrH° (kcal/mol) |
ΔrS° (kcal/mol) |
ΔrG° (kcal/mol) |
Ref. for Thermal Dynamics Data |
| 135 |
Glutathione |
HL |
9.51 |
25 |
0.1 |
None |
04MSM |
|
|
|
None |
| 135 |
Glutathione |
HL |
9.88 |
25 |
3.0 |
NaClO4 |
04MSM |
-8.9 |
15.3 |
|
04MSM |
| 135 |
Glutathione |
H2L |
8.64 |
25 |
0.1 |
None |
04MSM |
|
|
|
None |
| 135 |
Glutathione |
H2L |
9.16 |
25 |
3.0 |
NaClO4 |
04MSM |
-8.4 |
13.7 |
|
04MSM |
| 135 |
Glutathione |
H3L |
3.49 |
25 |
0.1 |
None |
04MSM |
|
|
|
None |
| 135 |
Glutathione |
H3L |
3.50 |
25 |
1.0 |
None |
04MSM |
-2.5 |
7.6 |
|
04MSM |
| 135 |
Glutathione |
H3L |
3.82 |
25 |
3.0 |
NaClO4 |
04MSM |
-0.4 |
16.2 |
|
04MSM |
| 135 |
Glutathione |
H4L |
2.08 |
25 |
0.1 |
None |
04MSM |
|
|
|
None |
| 135 |
Glutathione |
H4L |
2.28 |
25 |
1.0 |
None |
04MSM |
-0.3 |
9.4 |
|
04MSM |
| 135 |
Glutathione |
H4L |
2.59 |
25 |
3.0 |
NaClO4 |
04MSM |
-1.1 |
8.2 |
|
04MSM |
References
| RefID |
Reference |
| 11CFFS |
Cardiano, P.; Falcone, G.; Foti, C.; Sammartano, S. Sequestration of Hg2+ by Some Biologically Important Thiols, J. Chem. Eng. Data, 2011, 56, 4741. |
| 04MSM |
Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8 |
|
|
