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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:51 UTC

HMDB ID

HMDB0015082

Secondary Accession Numbers

HMDB15082

Metabolite Identification

Common Name

Fulvestrant

Description

Fulvestrant, also known as ici 182,780 or faslodex, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Fulvestrant is an extremely weak basic (essentially neutral) compound (based on its pKa). Fulvestrant is a potentially toxic compound.

Structure

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


  Mrv0541 04191212152D          

 43 46  0  0  1  0            999 V2000
    6.9377  -11.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377  -13.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -11.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3666  -13.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811  -13.0613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0811  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811  -10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -10.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -11.8238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7956  -10.9988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5802  -10.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5802  -12.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0651  -11.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087  -13.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -12.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -12.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2245  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6534  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3679  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0824  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7969  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5113  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2258  -13.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2258  -12.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9403  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6547  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3692  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0837  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7982  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6712  -12.3469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4962  -12.3469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5126  -13.0613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7982  -14.2988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3815  -14.0572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937   -9.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -10.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  1  6  0  0  0
 13 20  1  6  0  0  0
  9 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 15 42  1  1  0  0  0
 14 43  1  1  0  0  0
M  END

HMDB0015082
     RDKit          3D
Fulvestrant
 88 91  0  0  0  0  0  0  0  0999 V2000
   -6.5119    1.3499    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575    1.5589    0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6342    0.5501   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -0.8241   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -0.8798   -0.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0780   -2.2060   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -3.2787   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -4.5637   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -4.7763    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -6.0707    0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -3.7163    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -2.4393    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -1.3489    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.0310    0.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8284   -0.0359   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -0.2433    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -0.2395   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -0.4527   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.6004    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    1.9756   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    1.9828   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    1.6339   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    2.6287   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532    2.1624   -0.0922 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.6313    3.1411    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    0.4893    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    0.1380    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -1.2253    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297   -2.3748    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -3.5854    1.3299 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -2.3093    0.4901 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876   -2.5403   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7286   -1.4508   -1.4974 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2480   -2.7293   -0.4486 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476   -3.7096   -1.2936 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    0.1482    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    1.4734    0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0955    2.6614    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185    3.7149    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890    2.9808   -0.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4569    3.4236    0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9683    0.3639    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3058    2.1001    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    1.4894    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7341    0.5446   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    0.8024   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -1.5241   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929   -1.1884    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.4576   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -3.1826   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -5.4062   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -6.8612   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -3.9301    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -1.5972    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633   -1.2402    2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    0.8141    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.9067   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    0.8667   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -1.2123    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    0.6234    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -1.0997   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.7056   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -0.6413   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -1.4184   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.5538    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    0.3542    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    2.6878    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    2.2986   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    3.0013   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    1.3033   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.6042   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    1.7546   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    2.6233    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    3.6434   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -0.1994   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255    0.4461    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1240    0.2557   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0323    0.9140    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569   -1.4456    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177   -1.2675    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922   -0.0721    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    1.6191   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    2.9794    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    2.5215    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375    4.3007    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    4.3881   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    3.1218   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4218    4.3870    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 14 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 37  2  1  0
 40  2  1  0
 36  5  1  0
 12  6  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  6
  7 50  1  0
  8 51  1  0
 10 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  1
 15 57  1  0
 15 58  1  0
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 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
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 20 67  1  0
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 21 70  1  0
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 27 78  1  0
 28 79  1  0
 28 80  1  0
 36 81  1  0
 37 82  1  6
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  6
 41 88  1  0
M  END


  Mrv0541 04191212152D          

 43 46  0  0  1  0            999 V2000
    6.9377  -11.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377  -13.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -11.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3666  -13.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811  -13.0613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0811  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811  -10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -10.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -11.8238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7956  -10.9988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5802  -10.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5802  -12.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0651  -11.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087  -13.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -12.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -12.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3815  -14.0572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937   -9.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -10.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  1  6  0  0  0
 13 20  1  6  0  0  0
  9 21  1  6  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 15 42  1  1  0  0  0
 14 43  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0015082

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29?,30+,41?/m1/s1

> <INCHI_KEY>
VWUXBMIQPBEWFH-LQKBAPIOSA-N

> <FORMULA>
C32H47F5O3S

> <MOLECULAR_WEIGHT>
606.771

> <EXACT_MASS>
606.316607085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
65.63515097400807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,11S,14S,15S)-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,14-diol

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.57184088

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377686077764185

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.320842869407338

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839987606223197

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
155.33699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
faslodex(ici 182,780)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015082
     RDKit          3D
Fulvestrant
 88 91  0  0  0  0  0  0  0  0999 V2000
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 40 87  1  6
 41 88  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      12.950 -22.071   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.617 -22.841   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.617 -24.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.950 -25.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.284 -24.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.284 -22.841   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.618 -22.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.618 -25.151   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.951 -24.381   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.951 -22.841   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.951 -19.761   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.618 -20.531   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.285 -22.071   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.285 -20.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.750 -20.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.750 -22.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.655 -21.301   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.283 -25.151   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0      15.618 -23.611   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      18.285 -23.611   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      18.285 -25.151   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.619 -24.381   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.952 -25.151   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.286 -24.381   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.620 -25.151   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.953 -24.381   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.287 -25.151   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.621 -24.381   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.954 -25.151   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0      30.288 -24.381   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0      30.288 -22.841   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      31.622 -25.151   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.955 -24.381   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.289 -25.151   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.623 -24.381   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.957 -25.151   0.000  0.00  0.00           C+0
HETATM   37  F   UNK     0      34.853 -23.048   0.000  0.00  0.00           F+0
HETATM   38  F   UNK     0      36.393 -23.048   0.000  0.00  0.00           F+0
HETATM   39  F   UNK     0      38.290 -24.381   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0      36.957 -26.691   0.000  0.00  0.00           F+0
HETATM   41  F   UNK     0      38.045 -26.240   0.000  0.00  0.00           F+0
HETATM   42  O   UNK     0      20.148 -18.568   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.285 -18.991   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   12   10   19                                             
CONECT    8    5    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9    7   13                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   20                                             
CONECT   14   11   15   13   43                                             
CONECT   15   14   17   42                                                  
CONECT   16   13   17                                                       
CONECT   17   16   15                                                       
CONECT   18    3                                                            
CONECT   19    7                                                            
CONECT   20   13                                                            
CONECT   21    9   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35   39   40   41                                             
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   36                                                            
CONECT   40   36                                                            
CONECT   41   36                                                            
CONECT   42   15                                                            
CONECT   43   14                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0015082
HETATM    1  C1  UNL     1      -6.512   1.350   1.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.058   1.559   0.145  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.634   0.550  -0.781  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.123  -0.824  -0.460  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.624  -0.880  -0.470  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.078  -2.206  -0.222  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.533  -3.279  -0.954  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.040  -4.564  -0.756  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.079  -4.776   0.186  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.579  -6.071   0.388  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.618  -3.716   0.920  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.105  -2.439   0.726  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.546  -1.349   1.575  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.675  -0.031   0.853  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.828  -0.036  -0.372  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.388  -0.243   0.008  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.509  -0.239  -1.234  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.918  -0.453  -0.760  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.417   0.600   0.186  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.407   1.976  -0.424  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.283   1.983  -1.632  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.715   1.634  -1.363  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.339   2.629  -0.376  1.00  0.00           C  
HETATM   24  S1  UNL     1       7.053   2.162  -0.092  1.00  0.00           S  
HETATM   25  O2  UNL     1       7.631   3.141   0.923  1.00  0.00           O  
HETATM   26  C23 UNL     1       7.137   0.489   0.599  1.00  0.00           C  
HETATM   27  C24 UNL     1       8.591   0.138   0.822  1.00  0.00           C  
HETATM   28  C25 UNL     1       8.776  -1.225   1.421  1.00  0.00           C  
HETATM   29  C26 UNL     1       8.230  -2.375   0.638  1.00  0.00           C  
HETATM   30  F1  UNL     1       8.491  -3.585   1.330  1.00  0.00           F  
HETATM   31  F2  UNL     1       6.850  -2.309   0.490  1.00  0.00           F  
HETATM   32  C27 UNL     1       8.888  -2.540  -0.700  1.00  0.00           C  
HETATM   33  F3  UNL     1       8.729  -1.451  -1.497  1.00  0.00           F  
HETATM   34  F4  UNL     1      10.248  -2.729  -0.449  1.00  0.00           F  
HETATM   35  F5  UNL     1       8.448  -3.710  -1.294  1.00  0.00           F  
HETATM   36  C28 UNL     1      -4.141   0.148   0.555  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.528   1.473   0.022  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.096   2.661   0.780  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.119   3.715   0.417  1.00  0.00           C  
HETATM   40  C32 UNL     1      -6.289   2.981  -0.230  1.00  0.00           C  
HETATM   41  O3  UNL     1      -7.457   3.424   0.374  1.00  0.00           O  
HETATM   42  H1  UNL     1      -6.968   0.364   1.745  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.306   2.100   1.851  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.708   1.489   2.312  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.734   0.545  -0.684  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.399   0.802  -1.832  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.555  -1.524  -1.228  1.00  0.00           H  
HETATM   48  H7  UNL     1      -6.493  -1.188   0.510  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.298  -0.458  -1.464  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.294  -3.183  -1.717  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.406  -5.406  -1.339  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.889  -6.861  -0.124  1.00  0.00           H  
HETATM   53  H12 UNL     1      -1.843  -3.930   1.669  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.548  -1.597   1.921  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.163  -1.240   2.520  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.384   0.814   1.510  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.159  -0.907  -1.012  1.00  0.00           H  
HETATM   58  H17 UNL     1      -1.972   0.867  -1.003  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.218  -1.212   0.491  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.052   0.623   0.623  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.230  -1.100  -1.856  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.370   0.706  -1.781  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.624  -0.641  -1.594  1.00  0.00           H  
HETATM   64  H23 UNL     1       1.907  -1.418  -0.173  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.909   0.554   1.154  1.00  0.00           H  
HETATM   66  H25 UNL     1       3.486   0.354   0.393  1.00  0.00           H  
HETATM   67  H26 UNL     1       2.766   2.688   0.335  1.00  0.00           H  
HETATM   68  H27 UNL     1       1.394   2.299  -0.715  1.00  0.00           H  
HETATM   69  H28 UNL     1       3.274   3.001  -2.084  1.00  0.00           H  
HETATM   70  H29 UNL     1       2.895   1.303  -2.411  1.00  0.00           H  
HETATM   71  H30 UNL     1       4.900   0.604  -1.050  1.00  0.00           H  
HETATM   72  H31 UNL     1       5.254   1.755  -2.347  1.00  0.00           H  
HETATM   73  H32 UNL     1       4.789   2.623   0.578  1.00  0.00           H  
HETATM   74  H33 UNL     1       5.356   3.643  -0.823  1.00  0.00           H  
HETATM   75  H34 UNL     1       6.719  -0.199  -0.183  1.00  0.00           H  
HETATM   76  H35 UNL     1       6.526   0.446   1.508  1.00  0.00           H  
HETATM   77  H36 UNL     1       9.124   0.256  -0.144  1.00  0.00           H  
HETATM   78  H37 UNL     1       9.032   0.914   1.544  1.00  0.00           H  
HETATM   79  H38 UNL     1       9.857  -1.446   1.605  1.00  0.00           H  
HETATM   80  H39 UNL     1       8.318  -1.268   2.457  1.00  0.00           H  
HETATM   81  H40 UNL     1      -4.692  -0.072   1.483  1.00  0.00           H  
HETATM   82  H41 UNL     1      -4.313   1.619  -1.053  1.00  0.00           H  
HETATM   83  H42 UNL     1      -3.089   2.979   0.416  1.00  0.00           H  
HETATM   84  H43 UNL     1      -4.005   2.521   1.872  1.00  0.00           H  
HETATM   85  H44 UNL     1      -5.438   4.301   1.289  1.00  0.00           H  
HETATM   86  H45 UNL     1      -4.694   4.388  -0.378  1.00  0.00           H  
HETATM   87  H46 UNL     1      -6.298   3.122  -1.329  1.00  0.00           H  
HETATM   88  H47 UNL     1      -7.422   4.387   0.628  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   37   40
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   36   49
CONECT    6    7    7   12
CONECT    7    8   50
CONECT    8    9    9   51
CONECT    9   10   11
CONECT   10   52
CONECT   11   12   12   53
CONECT   12   13
CONECT   13   14   54   55
CONECT   14   15   36   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   25   26
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29   79   80
CONECT   29   30   31   32
CONECT   32   33   34   35
CONECT   36   37   81
CONECT   37   38   82
CONECT   38   39   83   84
CONECT   39   40   85   86
CONECT   40   41   87
CONECT   41   88
END

HMDB0015082
     RDKit          3D
Fulvestrant
 88 91  0  0  0  0  0  0  0  0999 V2000
   -6.5119    1.3499    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575    1.5589    0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6342    0.5501   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -0.8241   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -0.8798   -0.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0780   -2.2060   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -3.2787   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -4.5637   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -4.7763    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -6.0707    0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -3.7163    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -2.4393    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -1.3489    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.0310    0.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8284   -0.0359   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -0.2433    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -0.2395   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -0.4527   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.6004    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    1.9756   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    1.9828   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    1.6339   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    2.6287   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532    2.1624   -0.0922 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.6313    3.1411    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    0.4893    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    0.1380    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -1.2253    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297   -2.3748    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912   -3.5854    1.3299 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -2.3093    0.4901 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876   -2.5403   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7286   -1.4508   -1.4974 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2480   -2.7293   -0.4486 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476   -3.7096   -1.2936 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    0.1482    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    1.4734    0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0955    2.6614    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185    3.7149    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890    2.9808   -0.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4569    3.4236    0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9683    0.3639    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3058    2.1001    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    1.4894    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7341    0.5446   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    0.8024   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5553   -1.5241   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929   -1.1884    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.4576   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -3.1826   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4064   -5.4062   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -6.8612   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -3.9301    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -1.5972    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633   -1.2402    2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    0.8141    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.9067   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    0.8667   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -1.2123    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    0.6234    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -1.0997   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.7056   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -0.6413   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -1.4184   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.5538    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    0.3542    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    2.6878    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    2.2986   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    3.0013   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    1.3033   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.6042   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    1.7546   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    2.6233    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    3.6434   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -0.1994   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255    0.4461    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1240    0.2557   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0323    0.9140    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569   -1.4456    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177   -1.2675    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922   -0.0721    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    1.6191   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    2.9794    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    2.5215    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375    4.3007    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    4.3881   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    3.1218   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4218    4.3870    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 14 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 37  2  1  0
 40  2  1  0
 36  5  1  0
 12  6  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  6
  7 50  1  0
  8 51  1  0
 10 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  1
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
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 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
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 23 73  1  0
 23 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
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 36 81  1  0
 37 82  1  6
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  6
 41 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ICI 182,780	HMDB
(1S,9R,11S,14S,15S)-15-Methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulphinyl)nonyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,14-diol	HMDB
Faslodex	HMDB
7-(9-(4,4,5,5,5-Pentafluoropentylsulfinyl)nonyl)estra-1,3,5(10)-triene-3,17-diol	HMDB

Chemical Formula

C₃₂H₄₇F₅O₃S

Average Molecular Weight

606.771

Monoisotopic Molecular Weight

606.316607085

IUPAC Name

(1S,9R,11S,14S,15S)-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,14-diol

Traditional Name

faslodex(ici 182,780)

CAS Registry Number

129453-61-8

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12

InChI Identifier

InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29?,30+,41?/m1/s1

InChI Key

VWUXBMIQPBEWFH-LQKBAPIOSA-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
17-hydroxysteroid
Hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Sulfoxide
Secondary alcohol
Sulfinyl compound
Organooxygen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alkyl halide
Alkyl fluoride
Alcohol
Organosulfur compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:31638 )
sulfoxide (CHEBI:31638 )
17beta-hydroxy steroid (CHEBI:31638 )
3-hydroxy steroid (CHEBI:31638 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0067 g/L	Not Available
LogP	8.9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0067 g/L	ALOGPS
logP	6.54	ALOGPS
logP	7.57	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.32	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	155.34 m³·mol⁻¹	ChemAxon
Polarizability	65.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	269.691	30932474
DeepCCS	[M+Na]+	245.109	30932474
AllCCS	[M+H]+	234.5	32859911
AllCCS	[M+H-H2O]+	233.8	32859911
AllCCS	[M+NH4]+	235.1	32859911
AllCCS	[M+Na]+	235.3	32859911
AllCCS	[M-H]-	222.5	32859911
AllCCS	[M+Na-2H]-	226.1	32859911
AllCCS	[M+HCOO]-	230.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fulvestrant	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12	3306.9	Standard polar	33892256
Fulvestrant	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12	4434.3	Standard non polar	33892256
Fulvestrant	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12	4097.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fulvestrant,1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O[Si](C)(C)C	3869.8	Semi standard non polar	33892256
Fulvestrant,1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O	3896.6	Semi standard non polar	33892256
Fulvestrant,2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O[Si](C)(C)C	3892.1	Semi standard non polar	33892256
Fulvestrant,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C3[C@H](CC[C@]12C)C1=CC=C(O)C=C1C[C@H]3CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F	4101.9	Semi standard non polar	33892256
Fulvestrant,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	4135.9	Semi standard non polar	33892256
Fulvestrant,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4363.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvestrant GC-MS (Non-derivatized) - 70eV, Positive	splash10-08or-1435190000-ac0a296ce776ab03ad07	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvestrant GC-MS (1 TMS) - 70eV, Positive	splash10-03di-5517759000-8aeb8c895093525bd51b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvestrant GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvestrant GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvestrant GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvestrant GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvestrant GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvestrant GC-MS ("Fulvestrant,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 10V, Positive-QTOF	splash10-052r-0132295000-ef5f5c93e013c704e8b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 20V, Positive-QTOF	splash10-08fr-0749421000-c147033104043b965567	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 40V, Positive-QTOF	splash10-03di-0924010000-bb9bcf231b1241b2903f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 10V, Negative-QTOF	splash10-0a4i-0540649000-e293a1b739ec6e71041c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 20V, Negative-QTOF	splash10-052b-4361911000-637e5739391e190c55e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 40V, Negative-QTOF	splash10-0002-9522300000-e3377ef73b716caff994	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 10V, Positive-QTOF	splash10-0a4i-0000039000-71d23dc80a26491f7445	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 20V, Positive-QTOF	splash10-003i-1020971000-f59364a4fd57cbcdc433	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 40V, Positive-QTOF	splash10-0005-3361910000-57f1e34f3ddf874acecc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 10V, Negative-QTOF	splash10-0a4i-0000009000-f4c3786f528a59579204	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 20V, Negative-QTOF	splash10-0a4j-0000915000-1073e187bdb2ba6a68c8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvestrant 40V, Negative-QTOF	splash10-004j-1104901000-00561480fc85161becf6	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00947	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00947	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00947

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21475029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fulvestrant

METLIN ID

Not Available

PubChem Compound

17756771

PDB ID

Not Available

ChEBI ID

31638

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

Kabos P, Borges VF: Fulvestrant: a unique antiendocrine agent for estrogen-sensitive breast cancer. Expert Opin Pharmacother. 2010 Apr;11(5):807-16. doi: 10.1517/14656561003641982. [PubMed:20151846 ]
Bross PF, Cohen MH, Williams GA, Pazdur R: FDA drug approval summaries: fulvestrant. Oncologist. 2002;7(6):477-80. [PubMed:12490735 ]
Kansra S, Yamagata S, Sneade L, Foster L, Ben-Jonathan N: Differential effects of estrogen receptor antagonists on pituitary lactotroph proliferation and prolactin release. Mol Cell Endocrinol. 2005 Jul 15;239(1-2):27-36. [PubMed:15950373 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Estrogen receptor

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Can activate the transcriptional activity of TFF1
Gene Name:: ESR1
Uniprot ID:: P03372
Molecular weight:: 66215.4

References

Curran M, Wiseman L: Fulvestrant. Drugs. 2001;61(6):807-13; discussion 814. [PubMed:11398912 ]
Elkak AE, Mokbel K: Pure antiestrogens and breast cancer. Curr Med Res Opin. 2001;17(4):282-9. [PubMed:11922402 ]
Dow KH: Existing and emerging endocrine therapies for breast cancer. Cancer Nurs. 2002 Apr;25 Suppl 2:6S-11S. [PubMed:12080538 ]
Bundred N, Howell A: Fulvestrant (Faslodex): current status in the therapy of breast cancer. Expert Rev Anticancer Ther. 2002 Apr;2(2):151-60. [PubMed:12113237 ]
Morris C, Wakeling A: Fulvestrant ('Faslodex')--a new treatment option for patients progressing on prior endocrine therapy. Endocr Relat Cancer. 2002 Dec;9(4):267-76. [PubMed:12542403 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Kabos P, Borges VF: Fulvestrant: a unique antiendocrine agent for estrogen-sensitive breast cancer. Expert Opin Pharmacother. 2010 Apr;11(5):807-16. doi: 10.1517/14656561003641982. [PubMed:20151846 ]
McKeage K, Curran MP, Plosker GL: Fulvestrant: a review of its use in hormone receptor-positive metastatic breast cancer in postmenopausal women with disease progression following antiestrogen therapy. Drugs. 2004;64(6):633-48. [PubMed:15018596 ]
Jones SE, Pippen J: Effectiveness and tolerability of fulvestrant in postmenopausal women with hormone receptor-positive breast cancer. Clin Breast Cancer. 2005 Apr;6 Suppl 1:S9-14. [PubMed:15865850 ]

Showing metabocard for Fulvestrant (HMDB0015082)

MOL for HMDB0015082 (Fulvestrant)

3D MOL for HMDB0015082 (Fulvestrant)

3D SDF for HMDB0015082 (Fulvestrant)

3D-SDF for HMDB0015082 (Fulvestrant)

PDB for HMDB0015082 (Fulvestrant)

3D PDB for HMDB0015082 (Fulvestrant)

SMILES for HMDB0015082 (Fulvestrant)

INCHI for HMDB0015082 (Fulvestrant)

Structure for HMDB0015082 (Fulvestrant)

3D Structure for HMDB0015082 (Fulvestrant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References