KEGG   COMPOUND: C12724Help
Entry
C12724                      Compound                               

Name
Ethynodiol diacetate
Formula
C24H32O4
Exact mass
384.2301
Mol weight
384.5085
Structure
Mol fileKCF fileDB search
Remark
Same as: D01294
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST02 Steroids
   ST0203 C21 steroids (gluco/mineralocorticoids, progestogens) and derivatives
    C12724  Ethynodiol diacetate
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03D PROGESTOGENS
    G03DC Estren derivatives
     G03DC06 Etynodiol
      D01294  Ethynodiol diacetate (JAN/USP)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A1 (ESR1)
     D01294  Ethynodiol diacetate (JAN/USP)
   3-Ketosteroid receptor
    NR3C3 (PGR)
     D01294  Ethynodiol diacetate (JAN/USP)
BRITE hierarchy
Other DBs
CAS: 297-76-7
PubChem: 583113
ChEBI: 31580
ChEMBL: CHEMBL1200624
LIPIDMAPS: LMST02030124
3DMET: B04554
NIKKAJI: J5.459C
LinkDB All DBs
KCF data Show

ATOM        28
            1   C1z C    32.5621  -17.5755
            2   C1z C    31.3855  -18.2571
            3   C1x C    33.7388  -18.2629
            4   C3b C    33.7445  -16.8881
            5   O7a O    32.5504  -16.2067
            6   C1y C    31.3855  -19.6143
            7   C1x C    30.2088  -17.5698
            8   C1a C    31.3796  -16.8707
            9   C1x C    33.7329  -19.6202
            10  C1y C    30.2030  -20.2959
            11  C1x C    29.0263  -18.2512
            12  C1y C    29.0206  -19.6143
            13  C1x C    30.1388  -21.6589
            14  C1y C    27.8438  -20.2959
            15  C1x C    29.0263  -22.3463
            16  C2y C    27.8438  -21.6647
            17  C1x C    26.6613  -19.6143
            18  C2x C    26.6613  -22.3463
            19  C1x C    25.4789  -20.2959
            20  C1y C    25.4789  -21.6647
            21  O7a O    24.2722  -22.3620
            22  C7a C    23.0651  -21.6655
            23  C1a C    21.8585  -22.3628
            24  O6a O    23.1346  -20.2719
            25  C3a C    34.9456  -16.1839
            26  C7a C    32.5384  -14.8114
            27  C1a C    33.7393  -14.1041
            28  O6a O    31.3255  -14.1250
BOND        31
            1    10  12 1
            2    10  13 1
            3    12  14 1
            4    13  15 1
            5    14  16 1
            6    14  17 1
            7    16  18 2
            8    17  19 1
            9    18  20 1
            10    6   9 1
            11   11  12 1
            12   15  16 1
            13   19  20 1
            14    1   2 1
            15    1   3 1
            16    1   4 1 #Down
            17   20  21 1 #Up
            18    1   5 1 #Up
            19   21  22 1
            20    2   6 1
            21   22  23 1
            22    2   7 1
            23   22  24 2
            24    2   8 1 #Up
            25    4  25 3
            26    3   9 1
            27    5  26 1
            28    6  10 1
            29   26  27 1
            30    7  11 1
            31   26  28 2

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