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