KEGG   COMPOUND: C14806
Entry
C14806                      Compound                               

Name
1-Nitro-5-glutathionyl-6-hydroxy-5,6-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: 17395804
ChEBI: 34100
NIKKAJI: J2.789.446A
KCF data

ATOM        34
            1   C2x C    26.0400  -17.6400
            2   C1y C    26.0400  -19.0400
            3   C1y C    27.2300  -19.7400
            4   C8y C    28.4200  -19.0400
            5   C8y C    28.4200  -17.6400
            6   C2x C    27.2300  -16.9400
            7   C8x C    29.6100  -19.7400
            8   C8x C    30.8000  -19.0400
            9   C8x C    30.8000  -17.6400
            10  C8y C    29.6100  -16.9400
            11  N2b N    29.6100  -15.5400 #+
            12  O3a O    30.8000  -14.9100 #-
            13  O3a O    28.4200  -14.9100
            14  S2a S    27.2300  -21.0700
            15  O1a O    24.7800  -19.7400
            16  C1c C    26.0400  -23.1700
            17  C5a C    27.3000  -23.8000
            18  N1b N    24.8500  -23.8700
            19  C1b C    26.0400  -21.7700
            20  N1b N    28.4200  -23.1000
            21  O5a O    27.3000  -25.2000
            22  C5a C    23.5900  -23.2400
            23  C1b C    29.6100  -23.7300
            24  C1b C    22.4700  -23.9400
            25  O5a O    23.5900  -21.8400
            26  C6a C    30.8000  -23.0300
            27  C1b C    21.2800  -23.3100
            28  O6a O    32.0600  -23.6600
            29  O6a O    30.8000  -21.6300
            30  C1c C    20.0900  -24.0800
            31  C6a C    18.8300  -23.3800
            32  N1a N    20.0900  -25.4100
            33  O6a O    17.7100  -24.1500
            34  O6a O    18.8300  -21.9800
BOND        35
            1     1   2 1
            2     2   3 1
            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 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    3  14 1
            16    2  15 1
            17   16  17 1
            18   16  18 1
            19   16  19 1 #Up
            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 #Down
            33   31  33 1
            34   31  34 2
            35   19  14 1

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