KEGG   COMPOUND: C11302
Entry
C11302                      Compound                               
Name
S-Octyl GSH;
S-Octyl glutathione
Formula
C18H33N3O6S
Exact mass
419.209
Mol weight
419.5361
Structure
Other DBs
PubChem: 13477
PDB-CCD: GTY[PDBj]
NIKKAJI: J388.279I
LinkDB
KCF data

ATOM        28
            1   C1c C    29.8838  -18.3409
            2   C5a C    31.0874  -17.6473
            3   N1b N    28.6861  -17.6473
            4   C1b C    29.9072  -19.9701
            5   O5a O    31.0874  -16.2660
            6   C5a C    27.4896  -18.3409
            7   S2a S    28.5797  -20.7408
            8   C1b C    26.2919  -17.6473
            9   O5a O    27.4896  -19.7281
            10  C1b C    28.5797  -22.1282
            11  C1b C    25.0942  -18.3409
            12  C1b C    27.3891  -22.8217
            13  C1c C    23.8977  -17.6473
            14  C1b C    26.1854  -22.1282
            15  C6a C    22.6999  -18.3409
            16  N1a N    23.8977  -16.2660
            17  C1b C    24.9877  -22.8217
            18  O6a O    21.5022  -17.6473
            19  O6a O    22.7057  -19.7281
            20  C1b C    23.7900  -22.1282
            21  C1b C    22.5935  -22.8217
            22  C1b C    21.3905  -22.1269
            23  C1a C    20.1867  -22.8205
            24  N1b N    32.2907  -18.3417
            25  C1b C    33.4873  -17.6478
            26  C6a C    34.6904  -18.3422
            27  O6a O    35.8940  -17.6483
            28  O6a O    34.6902  -19.7306
BOND        27
            1     6   8 1
            2     6   9 2
            3     7  10 1
            4     8  11 1
            5    10  12 1
            6    11  13 1
            7    12  14 1
            8    13  15 1 #Up
            9    13  16 1
            10   14  17 1
            11   15  18 1
            12   15  19 2
            13   17  20 1
            14   20  21 1
            15   21  22 1
            16    1   2 1
            17   22  23 1
            18    1   3 1
            19    2  24 1
            20    1   4 1 #Down
            21   24  25 1
            22    2   5 2
            23   25  26 1
            24    3   6 1
            25   26  27 2
            26    4   7 1
            27   26  28 1

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