KEGG   COMPOUND: C14855
Entry
C14855                      Compound                               

Name
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene
Formula
C30H29N3O7S
Exact mass
575.1726
Mol weight
575.6322
Structure
Reaction
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
map05204  Chemical carcinogenesis
Enzyme
Other DBs
PubChem: 17395853
ChEBI: 34374
NIKKAJI: J2.789.588C
KCF data

ATOM        41
            1   C1c C    27.3022  -22.7524
            2   C5a C    28.5623  -23.3825
            3   N1b N    26.1121  -23.4525
            4   C1b C    27.3022  -21.3523
            5   N1b N    29.7524  -22.6824
            6   O5a O    28.5623  -24.9926
            7   C5a C    24.9220  -22.8224
            8   S2a S    28.4923  -20.6523
            9   C1b C    30.9425  -23.3125
            10  C1b C    23.7319  -23.5225
            11  O5a O    24.9220  -21.4223
            12  C6a C    32.1326  -22.6124
            13  C1b C    22.5418  -22.8925
            14  O6a O    33.3227  -23.2425
            15  O6a O    32.1326  -21.2123
            16  C1c C    21.3517  -23.6625
            17  C6a C    20.0916  -22.9625
            18  N1a N    21.3517  -24.9926
            19  O6a O    18.9715  -23.8025
            20  O6a O    20.0916  -21.5623
            21  C8y C    27.3022  -17.0120
            22  C8y C    28.4923  -16.3119
            23  C8y C    26.1121  -16.3119
            24  C8y C    27.3022  -18.4121
            25  C8y C    28.4923  -14.9118
            26  C8y C    29.7524  -17.0120
            27  C8y C    24.9220  -17.0120
            28  C8x C    26.1121  -14.9118
            29  C8x C    26.1121  -19.1121
            30  C1y C    28.4923  -19.1121
            31  C8x C    27.3022  -14.2117
            32  C8x C    29.7524  -14.2117
            33  C1y C    29.7524  -18.4121
            34  C8x C    30.9425  -16.3119
            35  C8y C    24.9220  -18.4121
            36  C8x C    23.6619  -16.3119
            37  C8x C    30.9425  -14.9118
            38  C8x C    23.7319  -19.1121
            39  C8x C    22.4718  -17.0120
            40  C8x C    22.4718  -18.4121
            41  O1a O    30.9425  -19.1121
BOND        45
            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 1
            21   21  23 1
            22   21  24 2
            23   22  25 2
            24   22  26 1
            25   23  27 2
            26   23  28 1
            27   24  29 1
            28   24  30 1
            29   25  31 1
            30   25  32 1
            31   26  33 1
            32   26  34 2
            33   27  35 1
            34   27  36 1
            35   32  37 2
            36   35  38 1
            37   36  39 2
            38   38  40 2
            39   28  31 2
            40   29  35 2
            41   30  33 1
            42   34  37 1
            43   39  40 1
            44   33  41 1
            45   30   8 1

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