KEGG   COMPOUND: C19490
Entry
C19490                      Compound                               

Name
trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene;
trans-DMBA-3,4-dihydrodiol
Formula
C20H18O2
Exact mass
290.1307
Mol weight
290.3557
Structure
Reaction
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
map05204  Chemical carcinogenesis
Enzyme
1.14.14.1       3.3.2.9
Other DBs
CAS: 68162-13-0
PubChem: 124490162
ChEBI: 82518
KCF data

ATOM        22
            1   C8x C    18.0600  -19.0400
            2   C8x C    18.0600  -20.4400
            3   C8x C    19.2500  -21.1400
            4   C8y C    20.5100  -20.4400
            5   C8y C    20.5100  -19.0400
            6   C8x C    19.2500  -18.3400
            7   C8y C    21.7000  -21.1400
            8   C8y C    22.8900  -20.4400
            9   C8y C    22.8900  -19.0400
            10  C8y C    21.7000  -18.3400
            11  C8x C    24.1500  -21.1400
            12  C8x C    25.3400  -20.4400
            13  C8y C    25.3400  -19.0400
            14  C8y C    24.1500  -18.3400
            15  C1y C    26.5300  -18.3400
            16  C1y C    26.5300  -16.9400
            17  C2x C    25.3400  -16.2400
            18  C2x C    24.1500  -16.9400
            19  C1a C    21.7000  -16.9400
            20  C1a C    21.7000  -22.5400
            21  O1a O    27.7200  -16.2400
            22  O1a O    27.7200  -19.0400
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   13  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 2
            21   14  18 1
            22   10  19 1
            23    7  20 1
            24   16  21 1 #Down
            25   15  22 1 #Up

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