KEGG   COMPOUND: C14856
Entry
C14856                      Compound                               

Name
7,8-Dihydro-7-hydroxy-8-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: 17395854
ChEBI: 34479
NIKKAJI: J2.789.589A
KCF data

ATOM        41
            1   C1c C    25.4298  -30.7965
            2   C5a C    26.6548  -31.4525
            3   N1b N    24.2514  -31.5280
            4   C1b C    25.4298  -29.4092
            5   N1b N    27.8331  -30.7211
            6   O5a O    26.7187  -33.0484
            7   C5a C    23.0267  -30.8719
            8   C1b C    29.0580  -31.3770
            9   C1b C    21.8424  -31.6034
            10  O5a O    23.0266  -29.4847
            11  C6a C    30.2364  -30.6400
            12  C1b C    20.6234  -30.9475
            13  O6a O    31.4614  -31.2958
            14  O6a O    30.2422  -29.2524
            15  C1c C    19.4391  -31.6849
            16  C6a C    18.2143  -31.0288
            17  N1a N    19.4856  -33.0722
            18  O6a O    17.0706  -31.8183
            19  O6a O    18.2375  -29.6356
            20  C8y C    30.6743  -25.4203
            21  C8y C    31.8649  -24.7199
            22  C8y C    29.4834  -24.7199
            23  C8y C    30.6743  -26.8212
            24  C8y C    31.8649  -23.3191
            25  C8y C    33.1256  -25.4203
            26  C8y C    28.2927  -25.4203
            27  C8x C    29.4834  -23.3191
            28  C8x C    29.4834  -27.5216
            29  C8x C    31.8649  -27.5216
            30  C8x C    30.6743  -22.6186
            31  C8x C    33.1256  -22.6186
            32  C8x C    33.1256  -26.8212
            33  C8x C    34.3163  -24.7199
            34  C8y C    28.2927  -26.8212
            35  C2x C    27.0320  -24.7199
            36  C8x C    34.3163  -23.3191
            37  C1y C    27.1020  -27.5216
            38  C2x C    25.8413  -25.4203
            39  C1y C    25.8413  -26.8212
            40  O1a O    27.1192  -28.9272
            41  S2a S    24.6313  -27.5332
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     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   20  21 2
            20   20  22 1
            21   20  23 1
            22   21  24 1
            23   21  25 1
            24   22  26 2
            25   22  27 1
            26   23  28 1
            27   23  29 2
            28   24  30 1
            29   24  31 2
            30   25  32 2
            31   25  33 1
            32   26  34 1
            33   26  35 1
            34   31  36 1
            35   34  37 1
            36   35  38 2
            37   37  39 1
            38   27  30 2
            39   28  34 2
            40   29  32 1
            41   33  36 2
            42   38  39 1
            43   37  40 1
            44   39  41 1
            45    4  41 1

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