KEGG   COMPOUND: C08423
Entry
C08423                      Compound                               

Name
4-Methoxyglucobrassicin;
4-Methoxy-3-indolylmethyl glucosinolate
Formula
C17H22N2O10S2
Exact mass
478.0716
Mol weight
478.494
Structure
Brite
Glycosides [BR:br08021]
 S-glycosides
  C08423  4-Methoxyglucobrassicin
Other DBs
CAS: 83327-21-3
PubChem: 10618
ChEBI: 1890 62725
KNApSAcK: C00000128
NIKKAJI: J398.250E
LinkDB
KCF data

ATOM        31
            1   C8y C    25.6512  -15.9458
            2   C8y C    26.9390  -16.4119
            3   C8y C    25.6045  -14.5006
            4   C8y C    24.3225  -16.6451
            5   C1b C    26.9507  -17.8571
            6   C8x C    27.8073  -15.2582
            7   N4x N    26.9797  -14.0810
            8   C8x C    24.3692  -13.7664
            9   C8x C    23.0872  -15.9049
            10  O2a O    24.3109  -18.0961
            11  C2c C    28.1803  -18.5856
            12  C8x C    23.1046  -14.4656
            13  C1a C    23.0522  -18.8070
            14  S2a S    28.2386  -19.8909
            15  N2b N    29.3049  -17.9213
            16  C1y C    28.1860  -21.3128
            17  O2a O    30.4412  -17.2511
            18  O2x O    27.0440  -21.9712
            19  C1y C    29.3282  -21.9769
            20  S4a S    31.6707  -18.1777
            21  C1y C    27.0440  -23.2765
            22  C1y C    29.3106  -23.2824
            23  O1a O    30.4528  -21.3243
            24  O1d O    32.7371  -16.9772
            25  O1d O    30.5811  -19.3140
            26  O1d O    32.9527  -18.9817
            27  C1y C    28.1803  -23.9408
            28  C1b C    25.9075  -23.9583
            29  O1a O    30.4469  -23.9524
            30  O1a O    28.1686  -25.2519
            31  O1a O    24.7655  -23.3173
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   11  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    6   7 1
            32    9  12 1
            33   22  27 1

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