KEGG   COMPOUND: C17254Help
Entry
C17254                      Compound                               

Name
8-Methylthiooctyl glucosinolate
Formula
C16H31NO9S3
Exact mass
477.1161
Mol weight
477.6136
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00966  Glucosinolate biosynthesis
map01110  Biosynthesis of secondary metabolites
map01210  2-Oxocarboxylic acid metabolism
Enzyme
Other DBs
PubChem: 96023661
ChEBI: 80989
NIKKAJI: J2.806.251F
LinkDB All DBs
KCF data Show

ATOM        29
            1   C1y C    24.7381  -16.5597
            2   O2x O    23.5872  -17.2259
            3   C1y C    25.8890  -17.2316
            4   S2a S    24.7205  -15.1167
            5   C1y C    23.5872  -18.5461
            6   C1y C    25.8830  -18.5519
            7   O1a O    27.0341  -16.5715
            8   C2c C    24.7321  -13.7907
            9   C1y C    24.7321  -19.2180
            10  C1b C    22.4303  -19.2356
            11  O1a O    27.0282  -19.2297
            12  N2b N    25.8773  -13.1129
            13  C1b C    23.4703  -13.0662
            14  O1a O    24.7205  -20.5499
            15  O1a O    21.2737  -18.5871
            16  O2a O    27.0224  -12.4411
            17  C1b C    22.2084  -13.7848
            18  S4a S    28.2726  -13.3817
            19  C1b C    20.9348  -13.0603
            20  O1d O    29.3476  -12.1606
            21  O1d O    27.1684  -14.5326
            22  O1d O    29.5695  -14.1936
            23  C1b C    19.6728  -13.7790
            24  C1b C    18.4109  -13.0369
            25  C1b C    17.2110  -13.7172
            26  C1b C    16.0289  -13.0226
            27  C1b C    14.8182  -13.7093
            28  S2a S    13.5962  -12.9907
            29  C1a C    12.3870  -13.6758
BOND        29
            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   12  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24    6   9 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1

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