KEGG   COMPOUND: C14461
Entry
C14461                      Compound                               
Name
3-Hydroxybenzo[a]pyrene
Formula
C20H12O
Exact mass
268.0888
Mol weight
268.3087
Structure
Other DBs
CAS: 13345-21-6
PubChem: 17395461
ChEBI: 34337
PDB-CCD: 8SK[PDBj]
NIKKAJI: J2.737E
LinkDB
KCF data

ATOM        21
            1   C8y C    23.3800  -18.1300
            2   C8y C    24.5700  -17.4300
            3   C8y C    22.1900  -17.4300
            4   C8y C    23.3800  -19.5300
            5   C8y C    24.5700  -16.0300
            6   C8y C    25.8300  -18.1300
            7   C8y C    20.9300  -18.1300
            8   C8x C    22.1900  -16.0300
            9   C8x C    22.1900  -20.2300
            10  C8x C    24.5700  -20.2300
            11  C8x C    23.3800  -15.3300
            12  C8x C    25.8300  -15.3300
            13  C8x C    25.8300  -19.5300
            14  C8y C    27.0200  -17.4300
            15  C8y C    20.9300  -19.5300
            16  C8x C    19.7400  -17.4300
            17  C8x C    27.0200  -16.0300
            18  C8x C    19.7400  -20.2300
            19  C8x C    18.5500  -18.1300
            20  C8x C    18.5500  -19.5300
            21  O1a O    28.2100  -18.1300
BOND        25
            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 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
            25   14  21 1

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