KEGG   COMPOUND: C14854
Entry
C14854                      Compound                               
Name
9-Hydroxybenzo[a]pyrene-4,5-oxide;
9-Hydroxybenzo[a]pyrene-4,5-epoxide
Formula
C20H12O2
Exact mass
284.0837
Mol weight
284.3081
Structure
Reaction
R07087
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
map05204  Chemical carcinogenesis - DNA adducts
Enzyme
1.14.14.1       1.14.14.-
Other DBs
CAS: 61133-85-5
PubChem: 17395852
ChEBI: 34513
NIKKAJI: J1.461.319F
LinkDB
KCF data

ATOM        22
            1   C8y C    25.8181  -19.9250
            2   C8y C    27.0108  -19.2234
            3   C8y C    24.6252  -19.2234
            4   C8y C    25.8181  -21.3282
            5   C8y C    27.0108  -17.8202
            6   C8y C    28.2735  -19.9250
            7   C8y C    23.4325  -19.9250
            8   C8x C    24.6252  -17.8202
            9   C8x C    24.6252  -22.0299
            10  C1y C    27.0108  -22.0299
            11  C8x C    25.8181  -17.1185
            12  C8x C    28.2735  -17.1185
            13  C1y C    28.2735  -21.3282
            14  C8x C    29.4663  -19.2234
            15  C8y C    23.4325  -21.3282
            16  C8x C    22.1697  -19.2234
            17  C8x C    29.4663  -17.8202
            18  C8x C    22.2398  -22.0299
            19  C8y C    20.9769  -19.9250
            20  C8x C    20.9769  -21.3282
            21  O2x O    28.1832  -22.7154
            22  O1a O    19.7897  -19.2463
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    7  16 1
            16   12  17 2
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 1
            24   19  20 1
            25   10  21 1
            26   13  21 1
            27   19  22 1

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