KEGG   COMPOUND: C20288
Entry
C20288                      Compound                               
Name
N-Sulfonyloxy-PhIP
Formula
C13H12N4O4S
Exact mass
320.0579
Mol weight
320.3238
Structure
Pathway
map05204  Chemical carcinogenesis - DNA adducts
Network
nt06250  DNA adduct formation (cancer)
Other DBs
PubChem: 163312028
ChEBI: 138883
LinkDB
KCF data

ATOM        22
            1   C8y C    17.1244  -16.4935
            2   C8x C    17.1244  -17.8970
            3   N5x N    18.3400  -18.5988
            4   C8y C    19.5556  -17.8970
            5   C8y C    19.5556  -16.4935
            6   C8x C    18.3400  -15.7917
            7   N5x N    20.8905  -18.3308
            8   C8y C    21.7155  -17.1953
            9   N4y N    20.8905  -16.0597
            10  C8y C    15.9089  -15.7917
            11  C8x C    15.9089  -14.3883
            12  C8x C    14.6933  -13.6865
            13  C8x C    13.4778  -14.3883
            14  C8x C    13.4778  -15.7917
            15  C8x C    14.6933  -16.4935
            16  N1b N    23.0898  -17.1953
            17  C1a C    21.3227  -14.7295
            18  O2a O    23.7726  -18.3788
            19  S4a S    23.7726  -19.7788
            20  O1d O    22.3726  -19.7788
            21  O1d O    25.1726  -19.7788
            22  O1d O    23.7726  -21.1788
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    8  16 1
            19    9  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 2
            23   19  21 2
            24   19  22 1

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