KEGG   COMPOUND: C05478
Entry
C05478                      Compound                               
Name
3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione;
5beta-Pregnane-3alpha,21-diol-11,20-dione
Formula
C21H32O4
Exact mass
348.2301
Mol weight
348.4764
Structure
Reaction
Pathway
map00140  Steroid hormone biosynthesis
Enzyme
1.1.1.50        1.1.1.53        1.1.1.146       1.1.1.-
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0203 C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives
    C05478  3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione
Other DBs
CAS: 566-03-0
PubChem: 7838
ChEBI: 1690 175452
3DMET: B05052
NIKKAJI: J188.431J
LinkDB
KCF data

ATOM        25
            1   C1x C    14.4917  -17.3180
            2   C1y C    14.4917  -18.6830
            3   C1x C    15.6738  -19.3655
            4   C1y C    16.8560  -18.6830
            5   C1z C    16.8560  -17.3180
            6   C1x C    15.6738  -16.6355
            7   C1x C    18.0381  -19.3655
            8   C1x C    19.2202  -18.6830
            9   C1y C    19.2202  -17.3180
            10  C1y C    18.0381  -16.6355
            11  C1y C    20.4024  -16.6355
            12  C1z C    20.4024  -15.2705
            13  C1x C    19.2202  -14.5880
            14  C5x C    18.0381  -15.2705
            15  C1x C    22.7665  -16.6355
            16  C1x C    22.7665  -15.2705
            17  C1y C    21.5845  -14.5880
            18  O5x O    16.8580  -14.5891
            19  C1a C    16.8560  -15.9530
            20  O1a O    13.3096  -19.3655
            21  C1a C    20.4024  -13.9055
            22  C5a C    21.5845  -13.2230
            23  C1b C    22.7705  -12.5382
            24  O5a O    20.4063  -12.5427
            25  O1a O    23.9381  -13.2124
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   14  18 2
            22    5  19 1 #Up
            23    2  20 1 #Down
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   22  23 1
            27   22  24 2
            28   23  25 1

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