Marvin  09090509582D          

 29 28  0  0  1  0            999 V2000
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    1.0753   -1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.8187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5043   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -1.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -1.4190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0751   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911   -1.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5040   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2200   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6489   -1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0778   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7908   -1.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5067   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3646   -1.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -2.6437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -0.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   -0.1840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -2.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2229   -0.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  2  2  0  0  0  0
  3 24  1  6  0  0  0
 25  6  2  0  0  0  0
  8 26  1  1  0  0  0
 27 26  1  0  0  0  0
 28  9  2  0  0  0  0
 29 12  2  0  0  0  0
M  END
> <ID>
CHEBI:16613

> <NAME>
glutathionylspermidine

> <DEFINITION>
The spermidine amide of glutathione.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46146; CHEBI:12624; CHEBI:14329; CHEBI:24341; CHEBI:5438

> <SYNONYM>
N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine; Glutathionylspermidine

> <IUPAC_NAME>
L-gamma-glutamyl-L-cysteinyl-N-{3-[(4-aminobutyl)amino]propyl}glycinamide

> <FORMULA>
C17H34N6O5S

> <MASS>
434.55530

> <MONOISOTOPIC_MASS>
434.23114

> <CHARGE>
0

> <SMILES>
NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O

> <INCHI>
InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1

> <INCHIKEY>
NEDQLXHBVHSKNV-STQMWFEESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6540906

> <CAS_REGISTRY_NUMBER>
33932-35-3

> <CHEMIDPLUS>
33932-35-3

> <DRUGBANK_ACCESSION>
DB03295

> <KEGG_COMPOUND_ACCESSION>
C05730

$$$$