KEGG   COMPOUND: C14848
Entry
C14848                      Compound                               

Name
2,3-Dihydro-2-S-glutathionyl-3-hydroxy 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: 17395846
ChEBI: 34228
NIKKAJI: J2.789.571I
KCF data

ATOM        28
            1   C1c C    17.2200  -27.6500
            2   C5a C    18.4800  -28.2800
            3   N1b N    16.0300  -28.3500
            4   C1b C    17.2200  -26.2500
            5   N1b N    19.6700  -27.5800
            6   O5a O    18.5500  -29.8900
            7   C5a C    14.8400  -27.7200
            8   C1b C    20.8600  -28.2100
            9   C1b C    13.6500  -28.4200
            10  O5a O    14.8400  -26.3200
            11  C6a C    22.0500  -27.5100
            12  C1b C    12.4600  -27.7900
            13  O6a O    23.2400  -28.1400
            14  O6a O    22.0500  -26.1100
            15  C1c C    11.2700  -28.5600
            16  C6a C    10.0100  -27.8600
            17  N1a N    11.2700  -29.8900
            18  O6a O     8.8900  -28.7000
            19  O6a O    10.0800  -26.4600
            20  S2a S    18.4100  -24.6400
            21  C2x C    17.7100  -21.0000
            22  C2x C    16.3100  -21.0000
            23  C2x C    15.6100  -22.1900
            24  C1y C    16.3100  -23.4500
            25  C1y C    17.7100  -23.4500
            26  C2y C    18.4100  -22.1900
            27  X   Br   19.8100  -22.1900
            28  O1a O    15.6100  -24.6400
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     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1 #Down
            17   16  18 1
            18   16  19 2
            19    4  20 1
            20   21  22 1
            21   22  23 2
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   21  26 2
            26   26  27 1
            27   25  20 1
            28   24  28 1

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