KEGG   COMPOUND: C14645
Entry
C14645                      Compound                               
Name
Estradiol-17-phenylpropionate;
Estra-1,3,5(10)-triene-3,17beta-diol 17-benzenepropionate
Formula
C27H32O3
Exact mass
404.2351
Mol weight
404.5412
Structure
Other DBs
CAS: 26443-03-8
PubChem: 17395645
ChEBI: 34746
NIKKAJI: J248.942B
LinkDB
KCF data

ATOM        30
            1   C8x C    21.0980  -20.9999
            2   C8y C    21.0980  -22.3602
            3   C8x C    22.2759  -23.0402
            4   C8y C    23.4538  -22.3602
            5   C8y C    23.4538  -20.9999
            6   C8x C    22.2759  -20.3199
            7   C1x C    24.6318  -23.0402
            8   C1x C    25.8097  -22.3602
            9   C1y C    25.8097  -20.9999
            10  C1y C    24.6318  -20.3199
            11  C1y C    26.9877  -20.3199
            12  C1z C    26.9877  -18.9598
            13  C1x C    25.8097  -18.2798
            14  C1x C    24.6318  -18.9598
            15  C1x C    29.3434  -20.3199
            16  C1x C    29.3434  -18.9598
            17  C1y C    28.1655  -18.2798
            18  C1a C    27.0147  -17.5997
            19  O7a O    28.1707  -16.9196
            20  O1a O    19.8783  -23.0647
            21  C7a C    29.3539  -16.2426
            22  C1b C    30.5445  -16.9364
            23  O6a O    29.3595  -14.8403
            24  C1b C    31.7396  -16.2526
            25  C8y C    32.9217  -16.9413
            26  C8x C    32.9161  -18.3399
            27  C8x C    34.1258  -19.0447
            28  C8x C    35.3410  -18.3495
            29  C8x C    35.3465  -16.9509
            30  C8x C    34.1369  -16.2461
BOND        34
            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    2  20 1
            24   19  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1

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