KEGG   COMPOUND: C22548
Entry
C22548                      Compound                               
Name
Estetrol
Formula
C18H24O4
Exact mass
304.1675
Mol weight
304.38
Structure
Remark
Same as: D11513
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Steroid hormones
   Estrogens
    C22548  Estetrol (E4)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA10 Estetrol
      D11513  Estetrol (USAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D11513  Estetrol (USAN)
Other DBs
CAS: 15183-37-6
PubChem: 497619907
PDB-CCD: 4OH[PDBj]
LinkDB
KCF data

ATOM        22
            1   C8x C    14.4999  -17.0215
            2   C8y C    14.4999  -18.4224
            3   C8x C    15.6906  -19.0529
            4   C8y C    16.8814  -18.4224
            5   C8y C    16.8814  -17.0215
            6   C8x C    15.6906  -16.3210
            7   C1x C    18.0722  -19.0529
            8   C1x C    19.1930  -18.4224
            9   C1y C    19.1930  -17.0215
            10  C1y C    18.0722  -16.3210
            11  C1y C    20.3838  -16.3210
            12  C1z C    20.3838  -14.9901
            13  C1x C    19.1930  -14.2897
            14  C1x C    18.0722  -14.9901
            15  C1y C    22.7654  -16.3210
            16  C1y C    22.7654  -14.9901
            17  C1y C    21.5746  -14.2897
            18  O1a O    13.3091  -19.0529
            19  C1a C    20.3838  -13.5893
            20  O1a O    21.5746  -12.9588
            21  O1a O    23.7461  -17.3017
            22  O1a O    23.9562  -14.2897
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            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    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   15  21 1 #Down
            25   16  22 1 #Down

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