KEGG   COMPOUND: C14731
Entry
C14731                      Compound                               
Name
16alpha-Bromo-17beta-estradiol;
16alpha-Bromo-1,3,5(10)-estratriene-3,17beta-diol
Formula
C18H23BrO2
Exact mass
350.0881
Mol weight
351.278
Structure
Other DBs
CAS: 54982-79-5
PubChem: 17395730
ChEBI: 34171
PDB-CCD: ESZ[PDBj]
NIKKAJI: J409.862E
LinkDB
KCF data

ATOM        21
            1   C8x C    21.0487  -21.3705
            2   C8y C    21.0487  -22.7321
            3   C8x C    22.2278  -23.4128
            4   C8y C    23.4068  -22.7321
            5   C8y C    23.4068  -21.3705
            6   C8x C    22.2278  -20.6898
            7   C1x C    24.5860  -23.4128
            8   C1x C    25.7650  -22.7321
            9   C1y C    25.7650  -21.3705
            10  C1y C    24.5860  -20.6898
            11  C1y C    26.9442  -20.6898
            12  C1z C    26.9442  -19.3284
            13  C1x C    25.7650  -18.6477
            14  C1x C    24.5860  -19.3284
            15  C1x C    29.3022  -20.6898
            16  C1y C    29.3022  -19.3284
            17  C1y C    28.1231  -18.6477
            18  C1a C    26.9712  -17.9670
            19  O1a O    28.1283  -17.2862
            20  X   Br   30.5390  -18.6141
            21  O1a O    19.8448  -23.4274
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   16  20 1 #Down
            24    2  21 1

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