KEGG   COMPOUND: C08410
Entry
C08410                      Compound                               
Name
Glucoerysolin;
4-Methylsulfonylbutyl glucosinolate
Formula
C12H23NO11S3
Exact mass
453.0433
Mol weight
453.5061
Structure
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from methionine
    C08410  4-Methylsulfonylbutyl glucosinolate
Other DBs
CAS: 74542-16-8
PubChem: 10606
ChEBI: 5405
NIKKAJI: J285.445G
LinkDB
KCF data

ATOM        27
            1   C1y C    22.2890  -16.6598
            2   O2x O    21.1400  -17.3189
            3   S2a S    22.2716  -15.2308
            4   C1y C    23.4264  -17.3249
            5   C1y C    21.1400  -18.6371
            6   C2c C    22.2774  -13.9069
            7   C1y C    23.4206  -18.6430
            8   O1a O    24.5696  -16.6714
            9   C1y C    22.2833  -19.3020
            10  C1b C    19.9968  -19.3196
            11  C1b C    21.0233  -13.1894
            12  N2b N    23.4147  -13.2361
            13  O1a O    24.5637  -19.3137
            14  O1a O    22.2716  -20.6261
            15  O1a O    18.8420  -18.6663
            16  C1b C    19.7635  -13.9010
            17  O2a O    24.5580  -12.5771
            18  C1b C    18.5095  -13.1777
            19  S4a S    25.7944  -13.5044
            20  C1b C    17.2554  -13.8953
            21  O1d O    26.8676  -12.2912
            22  O1d O    24.6980  -14.6417
            23  O1d O    27.0835  -14.3093
            24  S4a S    16.0016  -13.1720
            25  C1a C    14.7475  -13.9010
            26  O1d O    17.0339  -12.1395
            27  O1d O    14.9691  -12.1395
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   24  26 2
            26   24  27 2
            27    7   9 1

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