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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:38:51 UTC

Update Date

2021-09-24 19:38:51 UTC

HMDB ID

HMDB0304837

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estetrol

Description

Estetrol, also known as donesta, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Based on a literature review a significant number of articles have been published on Estetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05031422182D          

 28 31  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  6  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  1  0  0  0
 13 24  1  6  0  0  0
 14 25  1  1  0  0  0
 15 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
M  END

HMDB0304837
     RDKit          3D
Estetrol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.8958   -1.4015   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    0.0746   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3557    0.9159   -1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    0.4312   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    0.6732   -0.6853 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1983    0.1375   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -0.4645   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -0.9440   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -0.8180   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   -1.3030   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -0.2217    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.2549    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.9052    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.7074    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.0825    0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2716    0.3965    0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0821   -0.4535    1.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8993   -0.1817    2.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -0.1883    1.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0705    0.7036    1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    0.4168   -0.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3454   -0.0610   -1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.4958   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -1.9156   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.8561   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    1.9741   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.7662   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6401   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.0431   -2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    1.7650   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.5708   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -1.4204   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7048   -1.2474    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.1356    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.5733    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    1.9964    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    0.1976    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    1.7342    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.0039    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.4489    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -1.5170    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -0.4214    3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -1.1489    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    0.1855    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    1.5332   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    0.4931   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 16  2  1  0
 21  2  1  0
 15  5  1  0
 12  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  1
 16 40  1  1
 17 41  1  1
 18 42  1  0
 19 43  1  6
 20 44  1  0
 21 45  1  1
 22 46  1  0
M  END


  Mrv0541 05031422182D          

 28 31  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  6  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  1  0  0  0
 13 24  1  6  0  0  0
 14 25  1  1  0  0  0
 15 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304837

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)[C@]([H])(O)[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1

> <INCHI_KEY>
AJIPIJNNOJSSQC-NYLIRDPKSA-N

> <FORMULA>
C18H24O4

> <MOLECULAR_WEIGHT>
304.3808

> <EXACT_MASS>
304.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.962115757674475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,12R,13R,14R,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,12,13,14-tetrol

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.6736478443333342

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.01549557144785

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.325740568813963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.30181126610686

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
82.5507

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304837
     RDKit          3D
Estetrol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.8958   -1.4015   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    0.0746   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3557    0.9159   -1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    0.4312   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    0.6732   -0.6853 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1983    0.1375   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -0.4645   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -0.9440   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -0.8180   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   -1.3030   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -0.2217    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.2549    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.9052    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.7074    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.0825    0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2716    0.3965    0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0821   -0.4535    1.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8993   -0.1817    2.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -0.1883    1.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0705    0.7036    1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    0.4168   -0.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3454   -0.0610   -1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.4958   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -1.9156   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.8561   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    1.9741   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.7662   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6401   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.0431   -2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    1.7650   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.5708   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -1.4204   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7048   -1.2474    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.1356    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.5733    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    1.9964    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    0.1976    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    1.7342    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.0039    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.4489    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -1.5170    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -0.4214    3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -1.1489    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    0.1855    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    1.5332   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    0.4931   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 16  2  1  0
 21  2  1  0
 15  5  1  0
 12  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  1
 16 40  1  1
 17 41  1  1
 18 42  1  0
 19 43  1  6
 20 44  1  0
 21 45  1  1
 22 46  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2    4    9                                                       
CONECT    3    5   10                                                       
CONECT    4    2   13                                                       
CONECT    5    3   11                                                       
CONECT    6    7   12                                                       
CONECT    7    6   18                                                       
CONECT    8    9   10                                                       
CONECT    9    2    8   11                                                  
CONECT   10    3    8   19                                                  
CONECT   11    5    9   12                                                  
CONECT   12    6   11   13   23                                             
CONECT   13    4   12   14   24                                             
CONECT   14   13   15   18   25                                             
CONECT   15   14   16   20   26                                             
CONECT   16   15   17   21   27                                             
CONECT   17   16   18   22   28                                             
CONECT   18    1    7   14   17                                             
CONECT   19   10                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0304837
HETATM    1  C1  UNL     1      -1.896  -1.402  -1.025  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.984   0.075  -0.723  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.356   0.916  -1.766  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.068   0.431  -1.952  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.820   0.673  -0.685  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.198   0.138  -0.715  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.779  -0.464  -1.809  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.093  -0.944  -1.739  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.816  -0.818  -0.576  1.00  0.00           C  
HETATM   10  O1  UNL     1       6.119  -1.303  -0.534  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.247  -0.222   0.515  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.938   0.255   0.441  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.313   0.905   1.616  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.845   0.707   1.746  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.176   0.083   0.542  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.272   0.397   0.602  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.082  -0.453   1.517  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.899  -0.182   2.854  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.500  -0.188   1.051  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.070   0.704   1.941  1.00  0.00           O  
HETATM   21  C18 UNL     1      -3.378   0.417  -0.349  1.00  0.00           C  
HETATM   22  O4  UNL     1      -4.345  -0.061  -1.199  1.00  0.00           O  
HETATM   23  H1  UNL     1      -2.008  -1.496  -2.139  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.779  -1.916  -0.593  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.949  -1.856  -0.710  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.395   1.974  -1.447  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.871   0.766  -2.746  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.000  -0.640  -2.228  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.515   1.043  -2.744  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.898   1.765  -0.535  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.235  -0.571  -2.717  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.572  -1.420  -2.584  1.00  0.00           H  
HETATM   33  H11 UNL     1       6.705  -1.247   0.274  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.839  -0.136   1.417  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.835   0.573   2.555  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.595   1.996   1.536  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.550   0.198   2.691  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.380   1.734   1.838  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.388  -1.004   0.584  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.451   1.449   0.843  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.795  -1.517   1.345  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.642  -0.421   3.429  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.052  -1.149   0.984  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.601   0.186   2.613  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.432   1.533  -0.220  1.00  0.00           H  
HETATM   46  H24 UNL     1      -5.169   0.493  -1.197  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   16   21
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   15   30
CONECT    6    7    7   12
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   11
CONECT   10   33
CONECT   11   12   12   34
CONECT   12   13
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39
CONECT   16   17   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   21   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   46
END

HMDB0304837
     RDKit          3D
Estetrol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.8958   -1.4015   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    0.0746   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3557    0.9159   -1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    0.4312   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    0.6732   -0.6853 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1983    0.1375   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -0.4645   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -0.9440   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156   -0.8180   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   -1.3030   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -0.2217    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.2549    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.9052    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.7074    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.0825    0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2716    0.3965    0.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0821   -0.4535    1.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8993   -0.1817    2.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -0.1883    1.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0705    0.7036    1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    0.4168   -0.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3454   -0.0610   -1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.4958   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -1.9156   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.8561   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    1.9741   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.7662   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6401   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.0431   -2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    1.7650   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.5708   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -1.4204   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7048   -1.2474    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.1356    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.5733    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    1.9964    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    0.1976    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    1.7342    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.0039    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.4489    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -1.5170    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -0.4214    3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -1.1489    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    0.1855    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    1.5332   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    0.4931   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 16  2  1  0
 21  2  1  0
 15  5  1  0
 12  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  1
 16 40  1  1
 17 41  1  1
 18 42  1  0
 19 43  1  6
 20 44  1  0
 21 45  1  1
 22 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(15alpha,16alpha,17beta)-Estra-1(10),2,4-triene-3,15,16,17-tetrol	ChEBI
(8R,9S,13S,14S,15R,16R,17R)-13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol	ChEBI
15alpha-Hydroxyestriol	ChEBI
3,15alpha,16alpha,17beta-Tetrahydroxyestra-1,3,5(10)-triene	ChEBI
Donesta	ChEBI
Estetrolum	ChEBI
Estra-1,3,5(10)-triene-3,15alpha,16alpha,17beta-tetrol	ChEBI
Oestetrol	ChEBI
(15a,16a,17b)-Estra-1(10),2,4-triene-3,15,16,17-tetrol	Generator
(15Α,16α,17β)-estra-1(10),2,4-triene-3,15,16,17-tetrol	Generator
15a-Hydroxyestriol	Generator
15Α-hydroxyestriol	Generator
3,15a,16a,17b-Tetrahydroxyestra-1,3,5(10)-triene	Generator
3,15Α,16α,17β-tetrahydroxyestra-1,3,5(10)-triene	Generator
Estra-1,3,5(10)-triene-3,15a,16a,17b-tetrol	Generator
Estra-1,3,5(10)-triene-3,15α,16α,17β-tetrol	Generator
15 alpha-Hydroxyestriol	MeSH
15 alpha Hydroxyestriol	MeSH
15 alpha Hydroxy estriol	MeSH
15-alpha-Hydroxy-estriol	MeSH

Chemical Formula

C₁₈H₂₄O₄

Average Molecular Weight

304.3808

Monoisotopic Molecular Weight

304.167459256

IUPAC Name

(1S,10R,11S,12R,13R,14R,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,12,13,14-tetrol

Traditional Name

estetrol

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)[C@]([H])(O)[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])O

InChI Identifier

InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1

InChI Key

AJIPIJNNOJSSQC-NYLIRDPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
17-hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.37	ALOGPS
logP	1.67	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	10.33	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	82.55 m³·mol⁻¹	ChemAxon
Polarizability	33.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	174.396	32859911
AllCCS	[M+H-H2O]+	171.368	32859911
AllCCS	[M+Na]+	178.002	32859911
AllCCS	[M+NH4]+	177.198	32859911
AllCCS	[M-H]-	177.707	32859911
AllCCS	[M+Na-2H]-	177.574	32859911
AllCCS	[M+HCOO]-	177.564	32859911
DeepCCS	[M+H]+	169.665	30932474
DeepCCS	[M-H]-	167.669	30932474
DeepCCS	[M-2H]-	201.215	30932474
DeepCCS	[M+Na]+	175.577	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 10V, Positive-QTOF	splash10-0a4i-0179000000-9f556f32fd03c9144396	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 20V, Positive-QTOF	splash10-0670-0492000000-b34d5ef82e476e276b72	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 40V, Positive-QTOF	splash10-0ldj-2970000000-f2fe3423502f5b1495aa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 10V, Negative-QTOF	splash10-0udi-0029000000-7ffa4e4c6b7ea7e01d79	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 20V, Negative-QTOF	splash10-0udi-0098000000-ef8a30cdd57b2995ec35	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 40V, Negative-QTOF	splash10-01pc-0190000000-4342a0f9fa8f2aee4cb6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 10V, Positive-QTOF	splash10-0a4i-0019000000-48979cf25a541d4b1c9f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 20V, Positive-QTOF	splash10-0cdi-0193000000-f46f478c7a2dc36a5190	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 40V, Positive-QTOF	splash10-004i-9860000000-0dd37ab96f472bb44219	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 10V, Negative-QTOF	splash10-0udi-0019000000-287932ba4ceb14cc779d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 20V, Negative-QTOF	splash10-0udr-0096000000-977c145e7db6a46acb2a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estetrol 40V, Negative-QTOF	splash10-03kc-2690000000-43966bb88b4fb0e5215b	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12235

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Estetrol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

142773

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Estetrol (HMDB0304837)

MOL for HMDB0304837 (Estetrol )

3D MOL for HMDB0304837 (Estetrol )

3D SDF for HMDB0304837 (Estetrol )

3D-SDF for HMDB0304837 (Estetrol )

PDB for HMDB0304837 (Estetrol )

3D PDB for HMDB0304837 (Estetrol )

SMILES for HMDB0304837 (Estetrol )

INCHI for HMDB0304837 (Estetrol )

Structure for HMDB0304837 (Estetrol )

3D Structure for HMDB0304837 (Estetrol )

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra