KEGG   COMPOUND: C08422
Entry
C08422                      Compound                               

Name
4-Hydroxyglucobrassicin;
4-Hydroxy-3-indolylmethylglucosinolate
Formula
C16H20N2O10S2
Exact mass
464.0559
Mol weight
464.4674
Structure
Brite
Glycosides [BR:br08021]
 S-glycosides
  C08422  4-Hydroxyglucobrassicin
Other DBs
CAS: 83327-20-2
PubChem: 10617
ChEBI: 1865 62724
KNApSAcK: C00000127
NIKKAJI: J390.325G
LinkDB
KCF data

ATOM        30
            1   C8y C    25.5500  -16.0300
            2   C8y C    26.9500  -16.5200
            3   C8y C    25.5500  -14.5600
            4   C8y C    24.2900  -16.7300
            5   C1b C    26.9500  -17.8500
            6   C8x C    27.7900  -15.3300
            7   N4x N    26.9500  -14.1400
            8   C8x C    24.3600  -13.8600
            9   C8x C    23.1000  -15.9600
            10  O1a O    24.2900  -18.2000
            11  C2c C    28.1400  -18.5500
            12  C8x C    23.1000  -14.5600
            13  S2a S    28.1400  -19.8800
            14  N2b N    29.3300  -17.9200
            15  C1y C    28.2100  -21.2800
            16  O2a O    30.4500  -17.2200
            17  O2x O    27.0200  -21.9800
            18  C1y C    29.3300  -21.9800
            19  S4a S    31.6400  -18.1300
            20  C1y C    27.0200  -23.2400
            21  C1y C    29.3300  -23.2400
            22  O1a O    30.4500  -21.2800
            23  O1d O    32.7600  -16.9400
            24  O1d O    30.5900  -19.3200
            25  O1d O    32.9700  -18.9700
            26  C1y C    28.1400  -23.9400
            27  C1b C    25.9000  -23.9400
            28  O1a O    30.4500  -23.9400
            29  O1a O    28.1400  -25.2700
            30  O1a O    24.7800  -23.3100
BOND        32
            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   11  13 1
            13   11  14 2
            14   15  13 1 #Up
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 2
            23   19  24 2
            24   19  25 1
            25   20  26 1
            26   20  27 1 #Up
            27   21  28 1 #Up
            28   26  29 1 #Down
            29   27  30 1
            30    6   7 1
            31    9  12 1
            32   21  26 1

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