Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:45 UTC

HMDB ID

HMDB0014801

Secondary Accession Numbers

HMDB14801

Metabolite Identification

Common Name

Flumethasone Pivalate

Description

Flumethasone Pivalate, also known as flumetasone pivalic acid or locorten, belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a small amount of articles have been published on Flumethasone Pivalate.

Structure

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


  Mrv1572001251621242D          

 37 40  0  0  1  0            999 V2000
   14.4811  -11.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1955  -12.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9101  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9101  -11.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1955  -11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -12.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3390  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3390  -11.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6245  -11.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0534  -11.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0534  -10.3756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3390   -9.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -10.3756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8381  -11.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3230  -10.7881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8381  -10.1207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7667  -12.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9101  -10.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9112   -9.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0534   -9.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3390  -10.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -12.0256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0534  -12.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -13.6756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6350   -9.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1324  -10.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8381   -9.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5526   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1237   -8.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2671   -9.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9815   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9815   -8.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6960   -9.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6960  -10.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4105   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2794   -9.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
  9 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
  7 25  1  6  0  0  0
 17 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END

HMDB0014801
     RDKit          3D
Flumethasone Pivalate
 71 74  0  0  0  0  0  0  0  0999 V2000
    1.2363   -3.7309   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -2.6675    0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7083   -2.7631    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -1.4908   -0.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5640   -1.0297    0.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5904   -2.0563    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.6054    0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7995   -2.4437   -0.7465 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623   -0.1807   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    0.1373   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    1.4898   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332    1.8326   -2.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    2.4790   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373    2.1418   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    0.8048    0.0726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4186    0.8486    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.3009   -0.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8551    0.0539   -1.6560 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    1.2970   -0.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7330    1.8229    1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    0.7674   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.5249    0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1348   -0.3795    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -1.2803   -0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8074   -1.3774   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.7323   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.5881    1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -0.3423   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.1608   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.2647    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.8789    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    1.6760    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    2.8918    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723    0.5485    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    2.0831   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -4.7022   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -3.8507   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -3.4093   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -2.8643    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -2.9077    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -3.6312   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -1.5588   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -0.9130    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -2.9020    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.5408   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -1.6315    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -0.6344   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158    3.5220   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    3.0020   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235    1.0621    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    1.7312    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -0.1003    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    2.1724   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    2.2060    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.4900   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.6278   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -1.2101    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    0.5272    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.2849    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -0.5861   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.4223   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.2112   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    2.8405    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    3.7962    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370    2.9725    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778   -0.2802    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.1385    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    0.9268    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    3.1812   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    1.5193   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929    1.7941   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 24  2  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  1
  6 44  1  0
  6 45  1  0
  7 46  1  1
 10 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  6
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 28 61  1  0
 28 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
M  END


  Mrv1572001251621242D          

 37 40  0  0  1  0            999 V2000
   14.4811  -11.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1955  -12.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9101  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9101  -11.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1955  -11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -12.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3390  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3390  -11.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6245  -11.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0534  -11.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0534  -10.3756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3390   -9.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -10.3756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8381  -11.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3230  -10.7881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8381  -10.1207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7667  -12.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9101  -10.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9112   -9.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0534   -9.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3390  -10.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -12.0256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0534  -12.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -13.6756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6350   -9.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1324  -10.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8381   -9.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5526   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1237   -8.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2671   -9.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9815   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9815   -8.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6960   -9.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6960  -10.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4105   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2794   -9.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
  9 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
  7 25  1  6  0  0  0
 17 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014801

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1

> <INCHI_KEY>
JWRMHDSINXPDHB-OJAGFMMFSA-N

> <FORMULA>
C27H36F2O6

> <MOLECULAR_WEIGHT>
494.576

> <EXACT_MASS>
494.247995205

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.91294125992518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.5825122243333354

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.58624084408395

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.435034568504364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935068661144365

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
125.17019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumethasone pivalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014801
     RDKit          3D
Flumethasone Pivalate
 71 74  0  0  0  0  0  0  0  0999 V2000
    1.2363   -3.7309   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -2.6675    0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7083   -2.7631    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -1.4908   -0.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5640   -1.0297    0.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5904   -2.0563    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.6054    0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7995   -2.4437   -0.7465 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623   -0.1807   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    0.1373   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    1.4898   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332    1.8326   -2.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    2.4790   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373    2.1418   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    0.8048    0.0726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4186    0.8486    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.3009   -0.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8551    0.0539   -1.6560 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    1.2970   -0.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7330    1.8229    1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    0.7674   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.5249    0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1348   -0.3795    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -1.2803   -0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8074   -1.3774   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.7323   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.5881    1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -0.3423   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.1608   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.2647    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.8789    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    1.6760    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    2.8918    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723    0.5485    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    2.0831   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -4.7022   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -3.8507   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -3.4093   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -2.8643    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -2.9077    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -3.6312   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -1.5588   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -0.9130    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -2.9020    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.5408   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -1.6315    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -0.6344   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158    3.5220   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    3.0020   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235    1.0621    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    1.7312    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -0.1003    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    2.1724   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    2.2060    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.4900   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.6278   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -1.2101    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    0.5272    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.2849    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -0.5861   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.4223   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.2112   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    2.8405    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    3.7962    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370    2.9725    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778   -0.2802    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.1385    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    0.9268    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    3.1812   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    1.5193   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929    1.7941   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 24  2  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  1
  6 44  1  0
  6 45  1  0
  7 46  1  1
 10 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  6
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 28 61  1  0
 28 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
M  END

HEADER    PROTEIN                                 25-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-16         0                                  
HETATM    1  C   UNK     0      27.031 -21.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.031 -23.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.365 -23.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.699 -23.218   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.699 -21.678   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.365 -20.908   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.032 -23.988   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.366 -23.218   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.366 -21.678   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.032 -20.908   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.700 -20.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.700 -19.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.366 -18.598   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.032 -19.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.164 -21.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.070 -20.138   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.164 -18.892   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.698 -23.988   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      29.699 -20.138   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      29.701 -18.599   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      33.700 -17.828   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      32.366 -20.138   0.000  0.00  0.00           H+0
HETATM   23  F   UNK     0      31.032 -22.448   0.000  0.00  0.00           F+0
HETATM   24  H   UNK     0      33.700 -22.448   0.000  0.00  0.00           H+0
HETATM   25  F   UNK     0      31.032 -25.528   0.000  0.00  0.00           F+0
HETATM   26  O   UNK     0      36.652 -18.493   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      37.580 -20.138   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.164 -17.352   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.498 -16.582   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      33.831 -16.582   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      37.832 -17.352   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      39.165 -16.582   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      39.165 -15.042   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      40.499 -17.352   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.499 -18.892   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.833 -16.582   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.588 -18.441   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    5    1                                                       
CONECT    7    4    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   22                                             
CONECT   10    9    5   14   23                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   21                                             
CONECT   13   12   14                                                       
CONECT   14   13   10   20                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   12   26   28                                             
CONECT   18    2                                                            
CONECT   19    5                                                            
CONECT   20   14                                                            
CONECT   21   12                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25    7                                                            
CONECT   26   17                                                            
CONECT   27   16                                                            
CONECT   28   17   29   30                                                  
CONECT   29   28   31                                                       
CONECT   30   28                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0014801
HETATM    1  C1  UNL     1       1.236  -3.731  -0.813  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.801  -2.668   0.169  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.708  -2.763   0.441  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.222  -1.491  -0.103  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.564  -1.030   0.378  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.590  -2.056   0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.004  -1.605   0.027  1.00  0.00           C  
HETATM    8  F1  UNL     1      -5.799  -2.444  -0.746  1.00  0.00           F  
HETATM    9  C8  UNL     1      -5.162  -0.181  -0.436  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.128   0.137  -1.268  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.333   1.490  -1.750  1.00  0.00           C  
HETATM   12  O1  UNL     1      -7.233   1.833  -2.537  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.390   2.479  -1.246  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.437   2.142  -0.420  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.213   0.805   0.073  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.419   0.849   1.585  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.831   0.301  -0.275  1.00  0.00           C  
HETATM   18  F2  UNL     1      -2.855   0.054  -1.656  1.00  0.00           F  
HETATM   19  C16 UNL     1      -1.758   1.297  -0.031  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.733   1.823   1.247  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.414   0.767  -0.445  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.113  -0.525   0.251  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.135  -0.380   1.712  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.044  -1.280  -0.387  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.807  -1.377  -1.775  1.00  0.00           O  
HETATM   26  C21 UNL     1       2.353  -0.732  -0.081  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.708  -0.588   1.070  1.00  0.00           O  
HETATM   28  C22 UNL     1       3.274  -0.342  -1.177  1.00  0.00           C  
HETATM   29  O5  UNL     1       4.478   0.161  -0.686  1.00  0.00           O  
HETATM   30  C23 UNL     1       4.578   1.265   0.119  1.00  0.00           C  
HETATM   31  O6  UNL     1       3.545   1.879   0.450  1.00  0.00           O  
HETATM   32  C24 UNL     1       5.944   1.676   0.561  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.831   2.892   1.423  1.00  0.00           C  
HETATM   34  C26 UNL     1       6.672   0.549   1.257  1.00  0.00           C  
HETATM   35  C27 UNL     1       6.727   2.083  -0.692  1.00  0.00           C  
HETATM   36  H1  UNL     1       0.781  -4.702  -0.592  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.338  -3.851  -0.724  1.00  0.00           H  
HETATM   38  H3  UNL     1       1.064  -3.409  -1.879  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.314  -2.864   1.111  1.00  0.00           H  
HETATM   40  H5  UNL     1      -0.904  -2.908   1.523  1.00  0.00           H  
HETATM   41  H6  UNL     1      -1.095  -3.631  -0.151  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.231  -1.559  -1.216  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.492  -0.913   1.477  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.534  -2.902   0.826  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.349  -2.541  -0.898  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.434  -1.631   1.050  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.808  -0.634  -1.618  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.516   3.522  -1.592  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.799   3.002  -0.124  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.524   1.062   1.707  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.922   1.731   2.034  1.00  0.00           H  
HETATM   52  H17 UNL     1      -4.249  -0.100   2.086  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.955   2.172  -0.719  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.882   2.206   1.506  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.391   1.490  -0.180  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.383   0.628  -1.525  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.730  -1.210   2.146  1.00  0.00           H  
HETATM   58  H23 UNL     1       0.801   0.527   1.827  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.765  -0.285   2.341  1.00  0.00           H  
HETATM   60  H25 UNL     1       1.102  -0.586  -2.259  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.834   0.422  -1.848  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.522  -1.211  -1.839  1.00  0.00           H  
HETATM   63  H28 UNL     1       4.923   2.841   2.071  1.00  0.00           H  
HETATM   64  H29 UNL     1       5.786   3.796   0.789  1.00  0.00           H  
HETATM   65  H30 UNL     1       6.737   2.973   2.093  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.978  -0.280   1.539  1.00  0.00           H  
HETATM   67  H32 UNL     1       7.450   0.138   0.574  1.00  0.00           H  
HETATM   68  H33 UNL     1       7.110   0.927   2.194  1.00  0.00           H  
HETATM   69  H34 UNL     1       6.637   3.181  -0.842  1.00  0.00           H  
HETATM   70  H35 UNL     1       6.325   1.519  -1.545  1.00  0.00           H  
HETATM   71  H36 UNL     1       7.793   1.794  -0.577  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   24   39
CONECT    3    4   40   41
CONECT    4    5   22   42
CONECT    5    6   17   43
CONECT    6    7   44   45
CONECT    7    8    9   46
CONECT    9   10   10   15
CONECT   10   11   47
CONECT   11   12   12   13
CONECT   13   14   14   48
CONECT   14   15   49
CONECT   15   16   17
CONECT   16   50   51   52
CONECT   17   18   19
CONECT   19   20   21   53
CONECT   20   54
CONECT   21   22   55   56
CONECT   22   23   24
CONECT   23   57   58   59
CONECT   24   25   26
CONECT   25   60
CONECT   26   27   27   28
CONECT   28   29   61   62
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   34   35
CONECT   33   63   64   65
CONECT   34   66   67   68
CONECT   35   69   70   71
END

HMDB0014801
     RDKit          3D
Flumethasone Pivalate
 71 74  0  0  0  0  0  0  0  0999 V2000
    1.2363   -3.7309   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -2.6675    0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7083   -2.7631    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -1.4908   -0.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5640   -1.0297    0.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5904   -2.0563    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0037   -1.6054    0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7995   -2.4437   -0.7465 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623   -0.1807   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    0.1373   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    1.4898   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332    1.8326   -2.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    2.4790   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373    2.1418   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    0.8048    0.0726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4186    0.8486    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.3009   -0.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8551    0.0539   -1.6560 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576    1.2970   -0.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7330    1.8229    1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    0.7674   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.5249    0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1348   -0.3795    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -1.2803   -0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8074   -1.3774   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.7323   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.5881    1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -0.3423   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.1608   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.2647    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.8789    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    1.6760    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    2.8918    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723    0.5485    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    2.0831   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -4.7022   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -3.8507   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -3.4093   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -2.8643    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -2.9077    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -3.6312   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -1.5588   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -0.9130    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -2.9020    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.5408   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342   -1.6315    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -0.6344   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158    3.5220   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    3.0020   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235    1.0621    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    1.7312    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -0.1003    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    2.1724   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    2.2060    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.4900   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.6278   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -1.2101    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    0.5272    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.2849    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -0.5861   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.4223   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.2112   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    2.8405    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856    3.7962    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370    2.9725    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778   -0.2802    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.1385    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    0.9268    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    3.1812   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    1.5193   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929    1.7941   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 24  2  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  1
  3 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  1
  6 44  1  0
  6 45  1  0
  7 46  1  1
 10 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 19 53  1  6
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 28 61  1  0
 28 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Flumetasone pivalate	ChEBI
Locorten	Kegg
Flumetasone pivalic acid	Generator
Flumethasone pivalic acid	Generator
Locacorten	HMDB
Cerson	HMDB
Novartis brand OF flumethasone pivalate	HMDB
Flumethasone dimethylpropionate	HMDB

Chemical Formula

C₂₇H₃₆F₂O₆

Average Molecular Weight

494.576

Monoisotopic Molecular Weight

494.247995205

IUPAC Name

2-[(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2,2-dimethylpropanoate

Traditional Name

flumethasone pivalate

CAS Registry Number

2002-29-1

SMILES

[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1

InChI Key

JWRMHDSINXPDHB-OJAGFMMFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
9-halo-steroid
6-halo-steroid
Oxosteroid
Halo-steroid
Hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Ketone
Carboxylic acid ester
Fluorohydrin
Cyclic ketone
Secondary alcohol
Halohydrin
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Alkyl fluoride
Organooxygen compound
Alkyl halide
Organofluoride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

pivalate ester (CHEBI:31620 )
11beta-hydroxy steroid (CHEBI:31620 )
17alpha-hydroxy steroid (CHEBI:31620 )
glucocorticoid (CHEBI:31620 )
20-oxo steroid (CHEBI:31620 )
fluorinated steroid (CHEBI:31620 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:31620 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 °C (base only)	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.011 g/L	Not Available
LogP	2.1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.21	ALOGPS
logP	3.58	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.17 m³·mol⁻¹	ChemAxon
Polarizability	50.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M-2H]-	246.361	30932474
DeepCCS	[M+Na]+	221.559	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.9	32859911
AllCCS	[M+NH4]+	214.0	32859911
AllCCS	[M+Na]+	214.4	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	217.3	32859911
AllCCS	[M+HCOO]-	219.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flumethasone Pivalate	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	3608.6	Standard polar	33892256
Flumethasone Pivalate	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	3025.0	Standard non polar	33892256
Flumethasone Pivalate	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	3353.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flumethasone Pivalate,1TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)COC(=O)C(C)(C)C	3388.3	Semi standard non polar	33892256
Flumethasone Pivalate,1TMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	3303.4	Semi standard non polar	33892256
Flumethasone Pivalate,1TMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C	3376.3	Semi standard non polar	33892256
Flumethasone Pivalate,2TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=O)COC(=O)C(C)(C)C	3319.5	Semi standard non polar	33892256
Flumethasone Pivalate,2TMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C	3391.5	Semi standard non polar	33892256
Flumethasone Pivalate,2TMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C	3285.6	Semi standard non polar	33892256
Flumethasone Pivalate,3TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C	3299.3	Semi standard non polar	33892256
Flumethasone Pivalate,3TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C	3469.9	Standard non polar	33892256
Flumethasone Pivalate,3TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C	3515.2	Standard polar	33892256
Flumethasone Pivalate,1TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)COC(=O)C(C)(C)C	3621.2	Semi standard non polar	33892256
Flumethasone Pivalate,1TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	3536.5	Semi standard non polar	33892256
Flumethasone Pivalate,1TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3595.7	Semi standard non polar	33892256
Flumethasone Pivalate,2TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)COC(=O)C(C)(C)C	3785.7	Semi standard non polar	33892256
Flumethasone Pivalate,2TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3825.5	Semi standard non polar	33892256
Flumethasone Pivalate,2TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3703.0	Semi standard non polar	33892256
Flumethasone Pivalate,3TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3924.6	Semi standard non polar	33892256
Flumethasone Pivalate,3TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4058.0	Standard non polar	33892256
Flumethasone Pivalate,3TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3705.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone Pivalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7932300000-48271866eac1c53743d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone Pivalate GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-9505117000-b9ed12d7fc544c9ab467	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumethasone Pivalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumethasone Pivalate LC-ESI-qTof , Positive-QTOF	splash10-00e9-2910000000-cb6d60b43ae5d81a6ec0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumethasone Pivalate , positive-QTOF	splash10-0079-3981000000-a7816372cb91d16d14f5	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 10V, Positive-QTOF	splash10-004s-2005900000-e669e9b0760942ab885c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 20V, Positive-QTOF	splash10-0553-9218400000-0f2d1475e46d08298c92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 40V, Positive-QTOF	splash10-0a4r-9155000000-b64d9d89678304f8c196	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 10V, Negative-QTOF	splash10-0udl-0804900000-2730ad98092a6ba25d20	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 20V, Negative-QTOF	splash10-0udi-0904100000-34b315c433b24751d738	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 40V, Negative-QTOF	splash10-0udi-3903000000-8009bda3dd469bcf3942	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 10V, Positive-QTOF	splash10-004j-0009800000-0f60e835f7ea1d29e8e5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 20V, Positive-QTOF	splash10-0a6u-3019100000-b794e48dfc654e967312	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 40V, Positive-QTOF	splash10-0a4i-9346100000-d75ea76589cb775a0f90	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 10V, Negative-QTOF	splash10-0f6x-2509500000-fe4122533fac1ea8245b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 20V, Negative-QTOF	splash10-0ufr-2209000000-f37f98e423bf36608b7a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumethasone Pivalate 40V, Negative-QTOF	splash10-000j-7309000000-f34ea5ccc5e0085b3bba	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 DB00663	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00663	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBSALT001004

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

392021

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flumetasone

METLIN ID

Not Available

PubChem Compound

443980

PDB ID

Not Available

ChEBI ID

31620

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

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.

Showing metabocard for Flumethasone Pivalate (HMDB0014801)

MOL for HMDB0014801 (Flumethasone Pivalate)

3D MOL for HMDB0014801 (Flumethasone Pivalate)

3D SDF for HMDB0014801 (Flumethasone Pivalate)

3D-SDF for HMDB0014801 (Flumethasone Pivalate)

PDB for HMDB0014801 (Flumethasone Pivalate)

3D PDB for HMDB0014801 (Flumethasone Pivalate)

SMILES for HMDB0014801 (Flumethasone Pivalate)

INCHI for HMDB0014801 (Flumethasone Pivalate)

Structure for HMDB0014801 (Flumethasone Pivalate)

3D Structure for HMDB0014801 (Flumethasone Pivalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra