65359
  -OEChem-02210611122D

 72 71  0     1  0  0  0  0  0999 V2000
    4.2690    5.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    4.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    4.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    4.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    4.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7 47  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 39  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  6  0  0  0
 32 37  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 39  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
65359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQC8e/AAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEATFKAgACIAEwAACwAKQAQAIAAAAGAAAAACIgQAAQAIAACCAABIEAEAUAJAAFgIXnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-[[[(1R)-2-[(2R)-2-[[(4S)-4-amino-4-carboxy-1-oxo-butyl]amino]-2-[(carboxymethylamino)-oxo-methyl]ethyl]disulfanyl-1-[(carboxymethylamino)-oxo-methyl]ethyl]amino]-oxo-methyl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-[[(1R)-2-[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-2-(carboxymethylcarbamoyl)ethyl]disulfanyl-1-(carboxymethylcarbamoyl)ethyl]carbamoyl]butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/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/f/h23-26,29,31,35,37H

> <PUBCHEM_CACTVS_XLOGP>
-8.724

> <PUBCHEM_OPENEYE_MF>
C20H32N6O12S2

> <PUBCHEM_OPENEYE_MW>
612.633

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
317.64

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_SUBSTANCE_ID>
3427

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00127

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.5.4.1
Is a reactant or product of enzyme EC 1.8.1.7
Is a reactant or product of enzyme EC 1.8.3.3
Is a reactant or product of enzyme EC 1.8.4.1
Is a reactant or product of enzyme EC 1.8.4.2
Is a reactant or product of enzyme EC 1.8.4.3
Is a reactant or product of enzyme EC 1.8.4.4
Is a reactant or product of enzyme EC 1.8.4.7
Is a reactant or product of enzyme EC 1.8.4.9
Is a reactant or product of enzyme EC 1.8.4.-
Is a reactant or product of enzyme EC 1.8.5.1
Is a reactant or product of enzyme EC 1.8.99.-
Is a reactant or product of enzyme EC 1.11.1.9
Is a reactant or product of enzyme EC 1.11.1.12
Is a reactant or product of enzyme EC 1.20.4.2
Is a reactant or product of enzyme EC 1.97.1.-
Is a reactant or product of enzyme EC 2.8.1.3

> <PUBCHEM_SUBSTANCE_SYNONYM>
27025-41-8
C00127
GSSG
Glutathione disulfide
Oxidized glutathione
Oxiglutatione

> <PUBCHEM_GENERIC_REGISTRY_NAME>
27025-41-8

> <PUBCHEM_XREF_EXT_ID>
C00127

> <PUBCHEM_GENBANK_PROTEIN_ID>
229946
229947
30749906

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00127

> <PUBCHEM_CID_ASSOCIATIONS>
65359  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  5
11  10  6
28  29  6
32  36  6

$$$$