KEGG   COMPOUND: C14594
Entry
C14594                      Compound                               

Name
3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one;
Tetrahydro-11-deoxycortisol
Formula
C21H34O4
Exact mass
350.2457
Mol weight
350.4923
Structure
Other DBs
CAS: 68-60-0
PubChem: 17395594
ChEBI: 34352
NIKKAJI: J39.545E
KCF data

ATOM        25
            1   C1x C    19.2772  -18.8293
            2   C1y C    19.2772  -20.1895
            3   C1x C    20.4551  -20.8695
            4   C1y C    21.6330  -20.1895
            5   C1z C    21.6330  -18.8293
            6   C1x C    20.4551  -18.1493
            7   C1x C    22.8109  -20.8695
            8   C1x C    23.9888  -20.1895
            9   C1y C    23.9888  -18.8293
            10  C1y C    22.8109  -18.1493
            11  C1y C    25.1668  -18.1493
            12  C1z C    25.1668  -16.7891
            13  C1x C    23.9888  -16.1091
            14  C1x C    22.8109  -16.7891
            15  C1x C    27.5225  -18.1493
            16  C1x C    27.5225  -16.7891
            17  C1z C    26.3446  -16.1091
            18  C1a C    25.1938  -15.4291
            19  C5a C    26.3498  -14.7490
            20  O1a O    27.6500  -15.7500
            21  C1b C    27.5334  -14.0717
            22  O5a O    25.1275  -14.0366
            23  O1a O    28.7248  -14.7659
            24  O1a O    18.0577  -20.8939
            25  C1a C    21.6300  -17.4300
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            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   17  20 1 #Down
            24   19  21 1
            25   19  22 2
            26   21  23 1
            27    2  24 1 #Down
            28    5  25 1 #Up

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