KEGG   COMPOUND: C14924
Entry
C14924                      Compound                               
Name
3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate
Formula
C25H32O5
Exact mass
412.225
Mol weight
412.5186
Structure
Other DBs
PubChem: 17395922
ChEBI: 79449
NIKKAJI: J2.790.723G
LinkDB
KCF data

ATOM        30
            1   C2y C    22.3470  -17.5806
            2   C2y C    21.2283  -16.9454
            3   C1y C    23.4543  -16.9337
            4   C2x C    22.3237  -18.8509
            5   C1z C    20.1328  -17.5923
            6   C2x C    21.2224  -15.6634
            7   C1z C    23.4543  -15.6518
            8   C1x C    25.6804  -16.9396
            9   C2x C    21.2400  -19.4919
            10  C2y C    20.1328  -18.8626
            11  C1x C    19.0315  -16.9630
            12  C1x C    22.3354  -15.0167
            13  C1y C    24.5789  -15.0108
            14  C1x C    25.6861  -15.6577
            15  C1x C    19.0315  -19.5036
            16  C1x C    17.9476  -17.5923
            17  C5a C    24.5789  -13.7521
            18  C1y C    17.9476  -18.8626
            19  C1b C    25.6687  -13.1345
            20  C1a C    23.4543  -14.2518
            21  O5a O    23.3486  -13.0357
            22  O7a O    16.7254  -19.5600
            23  O7a O    26.9025  -13.8598
            24  C1a C    20.1328  -16.1923
            25  C7a C    28.1032  -13.1789
            26  C1a C    29.2772  -13.8689
            27  O6a O    28.0446  -11.7607
            28  C7a C    15.5070  -18.8486
            29  C1a C    14.3240  -19.5239
            30  O6a O    15.5136  -17.4302
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Up
            17   15  18 1
            18   17  19 1
            19    7  12 1
            20    9  10 2
            21   13  14 1
            22   16  18 1
            23    7  20 1 #Up
            24   17  21 2
            25   18  22 1 #Up
            26   19  23 1
            27    5  24 1 #Up
            28   23  25 1
            29   25  26 1
            30   25  27 2
            31   22  28 1
            32   28  29 1
            33   28  30 2

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