KEGG   COMPOUND: C08415
Entry
C08415                      Compound                               
Name
Gluconapin;
3-Butenylglucosinolate
Formula
C11H19NO9S2
Exact mass
373.0501
Mol weight
373.3999
Structure
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from methionine
    C08415  3-Butenyl glucosinolate
Other DBs
CAS: 19041-09-9
PubChem: 10611
ChEBI: 5411 79319
KNApSAcK: C00007586
NIKKAJI: J640.783H
LinkDB
KCF data

ATOM        23
            1   C1y C    21.0645  -16.5596
            2   O2x O    19.9115  -17.2235
            3   S2a S    21.0471  -15.1154
            4   C1y C    22.2177  -17.2294
            5   C1y C    19.9115  -18.5572
            6   C2c C    21.0528  -13.7876
            7   C1y C    22.2118  -18.5629
            8   O1a O    23.3649  -16.5712
            9   C1y C    21.0588  -19.2211
            10  C1b C    18.7467  -19.2385
            11  N2b N    22.2060  -13.1119
            12  C1b C    19.7890  -13.0595
            13  O1a O    23.3590  -19.2327
            14  O1a O    21.0471  -20.5605
            15  O1a O    17.5935  -18.5862
            16  O2a O    23.3533  -12.4306
            17  C1b C    18.5195  -13.7759
            18  S4a S    24.5995  -13.3740
            19  C2b C    17.2557  -13.0479
            20  O1d O    25.6769  -12.1511
            21  O1d O    23.4930  -14.5272
            22  O1d O    25.9099  -14.1894
            23  C2a C    16.0444  -13.7467
BOND        23
            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 2
            11    6  12 1
            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 2
            20   18  21 2
            21   18  22 1
            22   19  23 2
            23    7   9 1

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