KEGG   COMPOUND: C08419
Entry
C08419                      Compound                               

Name
Glucoraphanin;
4-Methylsulfinylbutyl glucosinolate
Formula
C12H23NO10S3
Exact mass
437.0484
Mol weight
437.5067
Structure
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from methionine
    C08419  4-Methylsulfinylbutyl glucosinolate
Other DBs
CAS: 21414-41-5
PubChem: 10615
ChEBI: 79311
KNApSAcK: C00007545
NIKKAJI: J398.665I
KCF data

ATOM        26
            1   C1y C    19.9803  -16.6852
            2   O2x O    18.8233  -17.3513
            3   S2a S    19.9627  -15.2594
            4   C1y C    21.1197  -17.3570
            5   C1y C    18.8233  -18.6661
            6   C2c C    19.9744  -13.9329
            7   C1y C    21.1138  -18.6836
            8   O1a O    22.2591  -16.6969
            9   C1y C    19.9744  -19.3323
            10  C1b C    17.6839  -19.3497
            11  C1b C    18.7181  -13.2143
            12  N2b N    21.1080  -13.2668
            13  O1a O    22.2533  -19.3438
            14  O1a O    19.9627  -20.6645
            15  O1a O    16.5269  -18.7070
            16  C1b C    17.4502  -13.9272
            17  O2a O    22.2474  -12.5950
            18  C1b C    16.1938  -13.1969
            19  S4a S    23.4920  -13.5241
            20  C1b C    14.9375  -13.9272
            21  O1d O    24.5612  -12.3145
            22  O1d O    22.3934  -14.6751
            23  O1d O    24.7774  -14.3420
            24  S4a S    13.6812  -13.1909
            25  C1a C    12.4251  -13.9155
            26  O1d O    13.6171  -11.6660
BOND        26
            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    7   9 1

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