KEGG   COMPOUND: C14804
Entry
C14804                      Compound                               

Name
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
Formula
C20H24N4O9S
Exact mass
496.1264
Mol weight
496.491
Structure
Reaction
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
Enzyme
Other DBs
PubChem: 17395802
ChEBI: 34102
NIKKAJI: J2.789.436D
KCF data

ATOM        34
            1   C8x C    33.5300  -22.2600
            2   C8x C    33.5300  -23.6600
            3   C8x C    32.3400  -24.3600
            4   C8y C    31.0800  -23.6600
            5   C8y C    31.0800  -22.2600
            6   C8y C    32.3400  -21.5600
            7   C2x C    29.9600  -24.3600
            8   C2x C    28.7700  -23.6600
            9   C1y C    28.7700  -22.2600
            10  C1y C    29.9600  -21.5600
            11  O1a O    29.9600  -20.4400
            12  S2a S    27.5800  -21.5600
            13  N2b N    32.3400  -20.2300 #+
            14  O3a O    33.5300  -19.5300 #-
            15  O3a O    31.1500  -19.5300
            16  C1c C    25.2000  -17.9200
            17  C5a C    26.4600  -17.2200
            18  N1b N    24.0100  -17.1500
            19  C1b C    25.2000  -19.7400
            20  N1b N    27.5800  -17.9200
            21  O5a O    26.4600  -15.8200
            22  C5a C    22.8200  -17.8500
            23  C1b C    28.7700  -17.2900
            24  C1b C    21.6300  -17.0800
            25  O5a O    22.8200  -19.1800
            26  C6a C    29.9600  -17.9900
            27  C1b C    20.4400  -17.7100
            28  O6a O    31.1500  -17.3600
            29  O6a O    29.9600  -19.3900
            30  C1c C    19.3200  -16.9400
            31  C6a C    18.0600  -17.6400
            32  N1a N    19.3200  -15.5400
            33  O6a O    16.9400  -16.8700
            34  O6a O    18.0600  -19.0400
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13    9  12 1
            14    6  13 1
            15   13  14 1
            16   13  15 2
            17   16  17 1
            18   16  18 1
            19   16  19 1 #Down
            20   17  20 1
            21   17  21 2
            22   18  22 1
            23   20  23 1
            24   22  24 1
            25   22  25 2
            26   23  26 1
            27   24  27 1
            28   26  28 1
            29   26  29 2
            30   27  30 1
            31   30  31 1
            32   30  32 1 #Up
            33   31  33 1
            34   31  34 2
            35   19  12 1

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