KEGG   COMPOUND: C14847
Entry
C14847                      Compound                               

Name
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
Formula
C16H22BrN3O7S
Exact mass
479.0362
Mol weight
480.3308
Structure
Reaction
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
Enzyme
Other DBs
PubChem: 17395845
ChEBI: 34324
NIKKAJI: J2.789.570K
KCF data

ATOM        28
            1   C1c C    19.0400  -20.1600
            2   C5a C    20.3000  -20.7900
            3   N1b N    17.8500  -20.8600
            4   C1b C    19.0400  -18.7600
            5   N1b N    21.4900  -20.0900
            6   O5a O    20.3700  -22.4000
            7   C5a C    16.6600  -20.2300
            8   S2a S    20.2300  -18.0600
            9   C1b C    22.6800  -20.7200
            10  C1b C    15.4700  -20.9300
            11  O5a O    16.6600  -18.8300
            12  C6a C    23.8700  -20.0200
            13  C1b C    14.2800  -20.3000
            14  O6a O    25.0600  -20.6500
            15  O6a O    23.8700  -18.6200
            16  C1c C    13.0900  -21.0700
            17  C6a C    11.8300  -20.3700
            18  N1a N    13.0900  -22.4000
            19  O6a O    10.7100  -21.2100
            20  O6a O    11.8300  -18.9700
            21  C2x C    18.9700  -14.6300
            22  C2x C    18.9700  -16.0300
            23  C1y C    20.2300  -16.7300
            24  C1y C    21.4200  -16.0300
            25  C2x C    21.4200  -14.6300
            26  C2y C    20.2300  -13.9300
            27  X   Br   20.2300  -12.5300
            28  O1a O    22.6800  -16.7300
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
            20   21  22 2
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 2
            25   21  26 1
            26   26  27 1
            27   23   8 1
            28   24  28 1

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