KEGG   COMPOUND: C08403
Entry
C08403                      Compound                               
Name
Glucobrassicanapin;
4-Pentenyl glucosinolate
Formula
C12H21NO9S2
Exact mass
387.0658
Mol weight
387.4264
Structure
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from methionine
    C08403  4-Pentenyl glucosinolate
Other DBs
CAS: 19041-10-2
PubChem: 10599
ChEBI: 5397 79318
KNApSAcK: C00001463
NIKKAJI: J390.322B
KCF data

ATOM        24
            1   C1y C    21.6883  -16.6010
            2   O2x O    20.5399  -17.2657
            3   C1y C    22.8367  -17.2715
            4   S2a S    21.6707  -15.1612
            5   C1y C    20.5399  -18.5832
            6   C1y C    22.8308  -18.5889
            7   O1a O    23.9793  -16.6127
            8   C2c C    21.6824  -13.8380
            9   C1y C    21.6824  -19.2594
            10  C1b C    19.3856  -19.2768
            11  O1a O    23.9734  -19.2710
            12  N2b N    22.8250  -13.1618
            13  C1b C    20.4233  -13.1092
            14  O1a O    21.6707  -20.5826
            15  O1a O    18.2315  -18.6239
            16  O2a O    23.9677  -12.4913
            17  C1b C    19.1642  -13.8321
            18  S4a S    25.2151  -13.4299
            19  C1b C    17.8934  -13.0975
            20  O1d O    26.2878  -12.2115
            21  O1d O    24.1134  -14.5783
            22  O1d O    26.5092  -14.2402
            23  C2b C    16.6341  -13.8263
            24  C2a C    15.3750  -13.0918
BOND        24
            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 2
            24    6   9 1

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