KEGG   COMPOUND: C19562
Entry
C19562                      Compound                               

Name
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate
Formula
C20H16O4S
Exact mass
352.0769
Mol weight
352.4036
Structure
Reaction
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
map05204  Chemical carcinogenesis
Enzyme
Other DBs
CAS: 80733-96-6
PubChem: 124490234
ChEBI: 82560
KCF data

ATOM        25
            1   C8x C    18.6887  -18.6888
            2   C8x C    18.6887  -20.0887
            3   C8x C    19.9010  -20.7886
            4   C8y C    21.1134  -20.0887
            5   C8y C    21.1134  -18.6888
            6   C8x C    19.9010  -17.9888
            7   C8y C    22.3258  -20.7886
            8   C8y C    23.5381  -20.0887
            9   C8y C    23.5381  -18.6888
            10  C8y C    22.3258  -17.9888
            11  C8x C    24.7506  -20.7886
            12  C8x C    25.9629  -20.0887
            13  C8y C    25.9629  -18.6888
            14  C8y C    24.7506  -17.9888
            15  C8x C    27.1752  -17.9888
            16  C8x C    27.1752  -16.5889
            17  C8x C    25.9629  -15.8890
            18  C8x C    24.7506  -16.5889
            19  C1a C    22.3258  -16.5889
            20  C1b C    22.3258  -22.1886
            21  O2a O    23.5401  -22.8896
            22  S4a S    24.9401  -22.8896
            23  O1d O    26.3401  -22.8896
            24  O1d O    24.9401  -21.4896
            25  O1d O    24.9401  -24.2896
BOND        28
            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 1
            10    9  10 1
            11    5  10 2
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   13  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   14  18 1
            22   10  19 1
            23    7  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 2
            27   22  24 2
            28   22  25 1

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