KEGG   COMPOUND: C08424
Entry
C08424                      Compound                               

Name
Neoglucobrassicin;
1-Methoxy-3-indolylmethyl glucosinolate
Formula
C17H22N2O10S2
Exact mass
478.0716
Mol weight
478.494
Structure
Brite
Phytochemical compounds [BR:br08003]
 Amino acid related compounds
  Glucosinolates
   Glucosinolates derived from tryptophan
    C08424  Neoglucobrassicin
Glycosides [BR:br08021]
 S-glycosides
  C08424  Neoglucobrassicin
Other DBs
CAS: 5187-84-8
PubChem: 10619
ChEBI: 27506 64965
KNApSAcK: C00000126
NIKKAJI: J390.324I
LinkDB
KCF data

ATOM        31
            1   C8y C    18.5297  -13.7470
            2   C8y C    18.5588  -12.3138
            3   C8y C    19.8929  -14.2188
            4   C8x C    17.2772  -14.4520
            5   N4y N    19.9279  -11.8886
            6   C8x C    17.3179  -11.5683
            7   C8x C    20.7667  -13.0655
            8   C1b C    19.8987  -15.6636
            9   C8x C    16.0422  -13.7120
            10  O2a O    19.9279  -10.4497
            11  C8x C    16.0654  -12.2731
            12  C2c C    21.1395  -16.3918
            13  C1a C    21.1862   -9.7216
            14  S2a S    21.1279  -17.7026
            15  N2b N    22.2698  -15.7277
            16  C1y C    21.1512  -19.1241
            17  O2a O    23.3998  -15.0636
            18  O2x O    20.0093  -19.7765
            19  C1y C    22.2814  -19.7823
            20  S4a S    24.6290  -15.9841
            21  C1y C    20.0093  -21.0931
            22  C1y C    22.2755  -21.0988
            23  O1a O    23.4115  -19.1357
            24  O1d O    25.6893  -14.7840
            25  O1d O    23.5397  -17.1258
            26  O1d O    25.9106  -16.7879
            27  C1y C    21.1395  -21.7455
            28  C1b C    18.8676  -21.7629
            29  O1a O    23.4057  -21.7572
            30  O1a O    21.1279  -23.0680
            31  O1a O    17.7200  -21.1222
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   16  14 1 #Up
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 2
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   21  28 1 #Up
            28   22  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31    5   7 1
            32    9  11 1
            33   22  27 1

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