KEGG   COMPOUND: C14853
Entry
C14853                      Compound                               
Name
Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide;
7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxide
Formula
C20H14O3
Exact mass
302.0943
Mol weight
302.3234
Structure
Reaction
R07085
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
map05204  Chemical carcinogenesis - DNA adducts
Network
nt06250  DNA adduct formation (cancer)
Enzyme
1.14.14.1       1.14.14.-
Other DBs
CAS: 55097-80-8
PubChem: 17395851
ChEBI: 30614
NIKKAJI: J282.916I
LinkDB
KCF data

ATOM        23
            1   C8y C    26.4043  -19.6103
            2   C8y C    27.5949  -18.9099
            3   C8y C    25.2134  -18.9099
            4   C8y C    26.4043  -21.0112
            5   C8y C    27.5949  -17.5091
            6   C8y C    28.8556  -19.6103
            7   C8y C    24.0227  -19.6103
            8   C8x C    25.2134  -17.5091
            9   C8x C    25.2134  -21.7116
            10  C8x C    27.5949  -21.7116
            11  C8x C    26.4043  -16.8086
            12  C8x C    28.8556  -16.8086
            13  C8x C    28.8556  -21.0112
            14  C8x C    30.0463  -18.9099
            15  C8y C    24.0227  -21.0112
            16  C1y C    22.7620  -18.9099
            17  C8x C    30.0463  -17.5091
            18  C1y C    22.8320  -21.7116
            19  C1y C    21.5713  -19.6103
            20  C1y C    21.5713  -21.0112
            21  O1a O    20.3649  -21.7210
            22  O1a O    22.8492  -23.1172
            23  O2x O    21.5600  -18.2000
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   20  21 1
            26   18  22 1
            27   19  23 1
            28   16  23 1

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