KEGG   COMPOUND: C21746
Entry
C21746                      Compound                               

Name
8-Methylthiooctyl-desulfoglucosinolate
Formula
C16H31NO6S2
Exact mass
397.1593
Mol weight
397.5504
Structure
Reaction
Pathway
map00966  Glucosinolate biosynthesis
Enzyme
Brite
Glycosides [BR:br08021]
 S-glycosides
  C21746  8-Methylthiooctyl-desulfoglucosinolate
Other DBs
PubChem: 350078322
LinkDB
KCF data

ATOM        25
            1   C1y C    22.4282  -16.3498
            2   O2x O    21.2773  -17.0160
            3   C1y C    23.5791  -17.0217
            4   S2a S    22.4106  -14.9068
            5   C1y C    21.2773  -18.3362
            6   C1y C    23.5731  -18.3420
            7   O1a O    24.7243  -16.3616
            8   C2c C    22.4222  -13.5808
            9   C1y C    22.4222  -19.0081
            10  C1b C    20.1204  -19.0257
            11  O1a O    24.7184  -19.0198
            12  N2b N    23.5674  -12.9030
            13  C1b C    21.1604  -12.8563
            14  O1a O    22.4106  -20.3400
            15  O1a O    18.9638  -18.3772
            16  C1b C    19.8985  -13.5749
            17  C1b C    18.6249  -12.8504
            18  C1b C    17.3629  -13.5691
            19  C1b C    16.1010  -12.8270
            20  C1b C    14.9011  -13.5073
            21  C1b C    13.7190  -12.8127
            22  C1b C    12.5083  -13.4994
            23  S2a S    11.2863  -12.7808
            24  C1a C    10.0771  -13.4659
            25  O1b O    24.7799  -13.6030
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    6   9 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   12  25 1

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