CYSTEINE-GLUTATHIONE DISULFIDE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 89TEL00G6V
EPA CompTox DTXSID00926918

Structure

InChI Key GNTARDAHCXNJEX-ATVXKPNKSA-N
Smiles N[C@@H](CSC(=S)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)O
InChI
InChI=1S/C13H22N4O8S2/c14-5(11(22)23)1-2-7(18)17-9(10(21)16-3-8(19)20)13(26)27-4-6(15)12(24)25/h5-6,9,12,24-25H,1-4,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,9+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22N4O8S2
Molecular Weight 426.09
AlogP -1.76
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 12.0
Polar Surface Area 232.28
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 13081-14-6
NORMAN SUSDAT
FDA SRS 89TEL00G6V
CONTENTS