Marvin  02120600552D          

 40 39  0  0  1  0            999 V2000
   -2.8579   -1.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    3.7538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0012    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.7538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1433    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    3.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 29  1  0  0  0  0
M  END
> <ID>
CHEBI:17858

> <NAME>
glutathione disulfide

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7840; CHEBI:42832; CHEBI:14720; CHEBI:14328; CHEBI:24336

> <SYNONYM>
Oxiglutatione; OXIDIZED GLUTATHIONE DISULFIDE; Oxidized glutathione; Oxidized glutathione; oxidised glutathione; GSSG; glutathione disulphide; Glutathione disulfide

> <IUPAC_NAME>
(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)

> <FORMULA>
C20H32N6O12S2

> <MASS>
612.63332

> <MONOISOTOPIC_MASS>
612.15196

> <CHARGE>
0

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI>
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1

> <INCHIKEY>
YPZRWBKMTBYPTK-BJDJZHNGSA-N

> <CAS_REGISTRY_NUMBER>
27025-41-8

> <CHEMIDPLUS>
27025-41-8

> <DRUGBANK_ACCESSION>
DB03310

> <KEGG_COMPOUND_ACCESSION>
C00127

> <KEGG_DRUG_ACCESSION>
D00031

> <PDBECHEM_ACCESSION>
GDS

$$$$