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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:51:05 UTC

Update Date

2021-09-14 15:40:03 UTC

HMDB ID

HMDB0061149

Secondary Accession Numbers

HMDB61149

Metabolite Identification

Common Name

Hydroxyfluoroprednisolone butyrate

Description

Hydroxyfluoroprednisolone butyrate, also known as HFB, belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Hydroxyfluoroprednisolone butyrate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652307241918182D          

 35 38  0  0  0  0            999 V2000
 9999.995810001.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.854110000.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5694 9998.7669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 9997.856110000.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5694 9997.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7123 9997.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.282610000.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9958 9998.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1422 9999.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4277 9999.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4277 9998.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1422 9997.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8551 9999.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8551 9998.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5696 9997.9358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2841 9998.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.282910000.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.568410000.4210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5684 9999.5959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2829 9999.1835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.997410000.4209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9974 9999.5960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7820 9999.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.266910000.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.782010001.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.496210001.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.212610001.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.065710001.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.782010000.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.496210001.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.212610000.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.926810001.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.645210000.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.359510001.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2126 9999.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11  6  2  0  0  0  0
 12 14  2  0  0  0  0
  9 13  1  0  0  0  0
 13  4  1  1  0  0  0
 18  2  1  1  0  0  0
 19 13  1  0  0  0  0
 19  3  1  6  0  0  0
 16 20  1  0  0  0  0
 20  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22  8  1  6  0  0  0
 17 21  1  0  0  0  0
 21  1  1  1  0  0  0
 31 30  1  0  0  0  0
 15  5  1  6  0  0  0
M  END

HMDB0061149
     RDKit          3D
Hydroxyfluoroprednisolone butyrate
 66 69  0  0  0  0  0  0  0  0999 V2000
    5.4399    3.2931   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    1.8745   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.8152   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.4216   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -0.4540   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    0.1141    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -1.2542    0.5357 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7670   -1.6705    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.8196    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -2.9792    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -3.0036    3.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -2.0090   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -2.0328   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.9178   -0.5217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6246   -0.7400   -0.5848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0159   -0.4681   -1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    0.2711   -2.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3946    0.8508   -3.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    1.2772   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    2.4885   -1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    3.5030   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    4.6639   -0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    3.1659    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    1.9341    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.8512    0.2967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3709   -0.2367    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.3644    0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1075    1.4560    0.2134 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -0.1730    1.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1979   -1.3926    2.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -0.2665    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -1.2935    0.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0571   -2.6619    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    3.4687   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    3.5518   -2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    4.0002   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345    1.2245   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    1.5725   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    2.1437   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.5027    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -3.8531    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -3.1001    2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -2.8901    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -3.0193   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -1.4917   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.9922   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.9015   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.0228   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -1.6689   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -1.4604   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    0.0618   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.4952   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    1.0228   -3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166    2.7834   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    3.9000    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104    1.7317    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -1.2479    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -0.2066   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -0.0957    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.5655    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -1.2667    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.4124    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    0.7405    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -2.9869    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -2.7045    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -3.4709    1.0270 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  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  1
 32  7  1  0
 32 14  1  0
 27 15  1  0
 25 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  6
 15 49  1  1
 16 50  1  0
 16 51  1  0
 17 52  1  6
 18 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
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 26 59  1  0
 29 60  1  1
 30 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
M  END


  Mrv1652307241918182D          

 35 38  0  0  0  0            999 V2000
 9999.995810001.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.854110000.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5694 9998.7669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 9997.856110000.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5694 9997.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7123 9997.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.282610000.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9958 9998.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1422 9999.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4277 9999.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4277 9998.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1422 9997.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8551 9999.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8551 9998.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5696 9997.9358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2841 9998.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.282910000.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.568410000.4210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5684 9999.5959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2829 9999.1835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.997410000.4209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9974 9999.5960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7820 9999.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.266910000.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.782010001.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.496210001.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.212610001.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.065710001.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.782010000.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.496210001.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.212610000.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.926810001.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.645210000.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.359510001.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2126 9999.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11  6  2  0  0  0  0
 12 14  2  0  0  0  0
  9 13  1  0  0  0  0
 13  4  1  1  0  0  0
 18  2  1  1  0  0  0
 19 13  1  0  0  0  0
 19  3  1  6  0  0  0
 16 20  1  0  0  0  0
 20  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22  8  1  6  0  0  0
 17 21  1  0  0  0  0
 21  1  1  1  0  0  0
 31 30  1  0  0  0  0
 15  5  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061149

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H33FO7/c1-4-5-21(32)33-24(20(31)13-27)9-7-15-16-11-18(29)17-10-14(28)6-8-22(17,2)25(16,26)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,27,29-30H,4-5,7,9,11-13H2,1-3H3/t15-,16-,18-,19-,22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
KODYJDILUXBYNG-MXHGPKCJSA-N

> <FORMULA>
C25H33FO7

> <MOLECULAR_WEIGHT>
464.53

> <EXACT_MASS>
464.221031566

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.94134284620519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,14R,15S,17S)-1-fluoro-8,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.672015708666666

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.931453693873259

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.372183262363698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006628435850029

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
117.91619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,8S,10S,11S,14R,15S,17S)-1-fluoro-8,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061149
     RDKit          3D
Hydroxyfluoroprednisolone butyrate
 66 69  0  0  0  0  0  0  0  0999 V2000
    5.4399    3.2931   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    1.8745   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.8152   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.4216   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -0.4540   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    0.1141    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -1.2542    0.5357 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7670   -1.6705    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.8196    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -2.9792    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -3.0036    3.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -2.0090   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -2.0328   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.9178   -0.5217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6246   -0.7400   -0.5848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0159   -0.4681   -1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    0.2711   -2.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3946    0.8508   -3.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    1.2772   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    2.4885   -1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    3.5030   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    4.6639   -0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    3.1659    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    1.9341    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.8512    0.2967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3709   -0.2367    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.3644    0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1075    1.4560    0.2134 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -0.1730    1.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1979   -1.3926    2.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -0.2665    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -1.2935    0.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0571   -2.6619    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    3.4687   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    3.5518   -2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    4.0002   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345    1.2245   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    1.5725   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    2.1437   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.5027    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -3.8531    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -3.1001    2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -2.8901    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -3.0193   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -1.4917   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.9922   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.9015   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.0228   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -1.6689   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -1.4604   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    0.0618   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.4952   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    1.0228   -3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166    2.7834   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    3.9000    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104    1.7317    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -1.2479    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -0.2066   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -0.0957    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.5655    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -1.2667    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.4124    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    0.7405    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -2.9869    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -2.7045    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -3.4709    1.0270 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  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  1
 32  7  1  0
 32 14  1  0
 27 15  1  0
 25 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  6
 15 49  1  1
 16 50  1  0
 16 51  1  0
 17 52  1  6
 18 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 29 60  1  1
 30 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
M  END

HEADER    PROTEIN                                 24-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUL-19         0                                  
HETATM    1  C   UNK     0    8666.6598669.007   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8662.6618668.232   0.000  0.00  0.00           O+0
HETATM    3  F   UNK     0    8663.9968664.365   0.000  0.00  0.00           F+0
HETATM    4  C   UNK     0    8662.6658666.672   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8663.9968661.258   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8658.6638662.808   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0    8665.3288666.672   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0    8666.6598664.365   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0    8661.3328665.893   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8659.9988665.123   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.9988663.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.3328662.813   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.6638665.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.6638663.583   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.9978662.813   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.3308663.583   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.3288668.223   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.9948667.453   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8663.9948665.912   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8665.3288665.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.6628667.452   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8666.6628665.913   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.1268665.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8669.0328666.683   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.1268669.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8669.4608670.241   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8670.7978669.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8666.7898670.241   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8668.1268667.929   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8669.4608668.699   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    8670.7978667.929   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8672.1308668.699   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8673.4718667.929   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8674.8048668.699   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0    8670.7978666.387   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   13                                                            
CONECT    5   15                                                            
CONECT    6   11                                                            
CONECT    7   20                                                            
CONECT    8   22                                                            
CONECT    9   10   13                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    6                                                  
CONECT   12   11   14                                                       
CONECT   13   14    9    4   19                                             
CONECT   14   13   15   12                                                  
CONECT   15   14   16    5                                                  
CONECT   16   15   20                                                       
CONECT   17   18   21                                                       
CONECT   18   17   19    2                                                  
CONECT   19   18   20   13    3                                             
CONECT   20   19   16    7   22                                             
CONECT   21   22   29   17    1                                             
CONECT   22   21   23   20    8                                             
CONECT   23   22   24                                                       
CONECT   24   23   29                                                       
CONECT   25   26   28   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   25   30   21   24                                             
CONECT   30   29   31                                                       
CONECT   31   32   35   30                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   31                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0061149
HETATM    1  C1  UNL     1       5.440   3.293  -1.681  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.104   1.875  -1.289  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.707   1.815  -0.750  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.373   0.422  -0.362  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.258  -0.454  -0.533  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.108   0.114   0.173  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.835  -1.254   0.536  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.767  -1.670   1.547  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.591  -0.820   1.955  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.921  -2.979   2.205  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.024  -3.004   3.073  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.857  -2.009  -0.779  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.431  -2.033  -1.300  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.150  -0.918  -0.522  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.625  -0.740  -0.585  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.016  -0.468  -1.991  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.294   0.271  -2.200  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.395   0.851  -3.455  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.531   1.277  -1.123  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.888   2.488  -1.488  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.129   3.503  -0.470  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.471   4.664  -0.812  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.972   3.166   0.917  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.612   1.934   1.240  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.349   0.851   0.297  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.371  -0.237   0.547  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.935   0.364   0.403  1.00  0.00           C  
HETATM   28  F1  UNL     1      -1.108   1.456   0.213  1.00  0.00           F  
HETATM   29  C22 UNL     1      -1.593  -0.173   1.776  1.00  0.00           C  
HETATM   30  O7  UNL     1      -2.198  -1.393   2.039  1.00  0.00           O  
HETATM   31  C23 UNL     1      -0.080  -0.266   1.843  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.361  -1.293   0.885  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.057  -2.662   1.269  1.00  0.00           C  
HETATM   34  H1  UNL     1       6.537   3.469  -1.716  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.030   3.552  -2.686  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.009   4.000  -0.940  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.235   1.225  -2.181  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.806   1.573  -0.477  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.018   2.144  -1.576  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.636   2.503   0.114  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.948  -3.853   1.570  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.040  -3.100   2.903  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.866  -2.890   2.575  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.284  -3.019  -0.685  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.448  -1.492  -1.565  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.006  -2.992  -0.967  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.391  -1.902  -2.398  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.368   0.023  -0.781  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.129  -1.669  -0.245  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.124  -1.460  -2.521  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.225   0.062  -2.562  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.125  -0.495  -2.159  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.514   1.023  -3.868  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.017   2.783  -2.526  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.145   3.900   1.679  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.510   1.732   2.295  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.969  -1.248   0.521  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.198  -0.207  -0.221  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.887  -0.096   1.521  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.878   0.565   2.539  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.877  -1.267   2.734  1.00  0.00           H  
HETATM   62  H29 UNL     1       0.280  -0.412   2.864  1.00  0.00           H  
HETATM   63  H30 UNL     1       0.291   0.740   1.492  1.00  0.00           H  
HETATM   64  H31 UNL     1      -1.018  -2.987   0.804  1.00  0.00           H  
HETATM   65  H32 UNL     1      -0.225  -2.705   2.377  1.00  0.00           H  
HETATM   66  H33 UNL     1       0.655  -3.471   1.027  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   12   32
CONECT    8    9    9   10
CONECT   10   11   41   42
CONECT   11   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   32   48
CONECT   15   16   27   49
CONECT   16   17   50   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   20   25
CONECT   20   21   54
CONECT   21   22   22   23
CONECT   23   24   24   55
CONECT   24   25   56
CONECT   25   26   27
CONECT   26   57   58   59
CONECT   27   28   29
CONECT   29   30   31   60
CONECT   30   61
CONECT   31   32   62   63
CONECT   32   33
CONECT   33   64   65   66
END

HMDB0061149
     RDKit          3D
Hydroxyfluoroprednisolone butyrate
 66 69  0  0  0  0  0  0  0  0999 V2000
    5.4399    3.2931   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    1.8745   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.8152   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.4216   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -0.4540   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    0.1141    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -1.2542    0.5357 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7670   -1.6705    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.8196    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -2.9792    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -3.0036    3.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -2.0090   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -2.0328   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.9178   -0.5217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6246   -0.7400   -0.5848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0159   -0.4681   -1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    0.2711   -2.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3946    0.8508   -3.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    1.2772   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    2.4885   -1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    3.5030   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    4.6639   -0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    3.1659    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    1.9341    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.8512    0.2967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3709   -0.2367    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.3644    0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1075    1.4560    0.2134 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -0.1730    1.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1979   -1.3926    2.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -0.2665    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -1.2935    0.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0571   -2.6619    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    3.4687   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    3.5518   -2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    4.0002   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345    1.2245   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    1.5725   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    2.1437   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.5027    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -3.8531    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -3.1001    2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -2.8901    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -3.0193   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -1.4917   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.9922   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.9015   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.0228   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -1.6689   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -1.4604   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    0.0618   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.4952   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    1.0228   -3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166    2.7834   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    3.9000    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104    1.7317    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -1.2479    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -0.2066   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -0.0957    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.5655    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769   -1.2667    2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.4124    2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    0.7405    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -2.9869    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -2.7045    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -3.4709    1.0270 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  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  1
 32  7  1  0
 32 14  1  0
 27 15  1  0
 25 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  6
 15 49  1  1
 16 50  1  0
 16 51  1  0
 17 52  1  6
 18 53  1  0
 20 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 29 60  1  1
 30 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydroxyfluoroprednisolone butyric acid	Generator
HFB	HMDB
Hydroxyfluoroprednisolone butyrate	HMDB

Chemical Formula

C₂₅H₃₃FO₇

Average Molecular Weight

464.53

Monoisotopic Molecular Weight

464.221031566

IUPAC Name

(1R,2S,8S,10S,11S,14R,15S,17S)-1-fluoro-8,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate

Traditional Name

(1R,2S,8S,10S,11S,14R,15S,17S)-1-fluoro-8,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate

CAS Registry Number

1296177-38-2

SMILES

[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C25H33FO7/c1-4-5-21(32)33-24(20(31)13-27)9-7-15-16-11-18(29)17-10-14(28)6-8-22(17,2)25(16,26)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,27,29-30H,4-5,7,9,11-13H2,1-3H3/t15-,16-,18-,19-,22-,23-,24-,25-/m0/s1

InChI Key

KODYJDILUXBYNG-MXHGPKCJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0061149)
Kidney (HMDB: HMDB0061149)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061149)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061149)

Cellular substructure

Cytoplasm (HMDB: HMDB0061149)
Membrane (HMDB: HMDB0061149)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0097 g/L	ALOGPS
logP	2.08	ALOGPS
logP	1.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.92 m³·mol⁻¹	ChemAxon
Polarizability	47.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	239.003	30932474
DeepCCS	[M+Na]+	213.816	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyfluoroprednisolone butyrate	[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C	4135.9	Standard polar	33892256
Hydroxyfluoroprednisolone butyrate	[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C	3200.9	Standard non polar	33892256
Hydroxyfluoroprednisolone butyrate	[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C	3524.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyfluoroprednisolone butyrate,1TMS,isomer #1	CCCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3576.6	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,1TMS,isomer #2	CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]21C	3510.7	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,1TMS,isomer #3	CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3525.3	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,1TMS,isomer #4	CCCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3567.9	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TMS,isomer #1	CCCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3488.9	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TMS,isomer #2	CCCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]21C	3478.8	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TMS,isomer #3	CCCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3525.0	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TMS,isomer #4	CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]21C	3440.8	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TMS,isomer #5	CCCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]21C	3475.0	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TMS,isomer #6	CCCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3466.2	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,3TMS,isomer #1	CCCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]21C	3400.2	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,3TMS,isomer #2	CCCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3409.7	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,3TMS,isomer #3	CCCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]21C	3412.1	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,3TMS,isomer #4	CCCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]21C	3387.9	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,4TMS,isomer #1	CCCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]21C	3343.1	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,4TMS,isomer #1	CCCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]21C	3479.7	Standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,4TMS,isomer #1	CCCC(=O)O[C@]1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]21C	3878.3	Standard polar	33892256
Hydroxyfluoroprednisolone butyrate,1TBDMS,isomer #1	CCCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3829.9	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,1TBDMS,isomer #2	CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3724.6	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,1TBDMS,isomer #3	CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3739.7	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,1TBDMS,isomer #4	CCCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3787.2	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TBDMS,isomer #1	CCCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3955.2	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TBDMS,isomer #2	CCCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3962.9	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TBDMS,isomer #3	CCCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3976.7	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TBDMS,isomer #4	CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3899.5	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TBDMS,isomer #5	CCCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3918.5	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,2TBDMS,isomer #6	CCCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3903.4	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,3TBDMS,isomer #1	CCCC(=O)O[C@]1(C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4098.9	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,3TBDMS,isomer #2	CCCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4093.1	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,3TBDMS,isomer #3	CCCC(=O)O[C@]1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4107.5	Semi standard non polar	33892256
Hydroxyfluoroprednisolone butyrate,3TBDMS,isomer #4	CCCC(=O)O[C@]1(C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4066.0	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 - Hydroxyfluoroprednisolone butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyfluoroprednisolone butyrate 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyfluoroprednisolone butyrate 10V, Negative-QTOF	splash10-03di-5002900000-daa0bdb997f422c9d687	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyfluoroprednisolone butyrate 20V, Negative-QTOF	splash10-07bk-8009200000-03ac1defadd37ddc8bd2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyfluoroprednisolone butyrate 40V, Negative-QTOF	splash10-0fr6-9006000000-45217a95b347b286bde4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyfluoroprednisolone butyrate 10V, Positive-QTOF	splash10-016s-1004900000-b7887c505cfff9956316	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyfluoroprednisolone butyrate 20V, Positive-QTOF	splash10-016s-1029500000-cc1d1fabc5a870a74d15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyfluoroprednisolone butyrate 40V, Positive-QTOF	splash10-0006-5379000000-6ea04954c019b77ab6b0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Jamal KN, Callanan DG: The role of difluprednate ophthalmic emulsion in clinical practice. Clin Ophthalmol. 2009;3:381-90. Epub 2009 Jun 29. [PubMed:19668594 ]
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 Hydroxyfluoroprednisolone butyrate (HMDB0061149)

MOL for HMDB0061149 (Hydroxyfluoroprednisolone butyrate)

3D MOL for HMDB0061149 (Hydroxyfluoroprednisolone butyrate)

3D SDF for HMDB0061149 (Hydroxyfluoroprednisolone butyrate)

3D-SDF for HMDB0061149 (Hydroxyfluoroprednisolone butyrate)

PDB for HMDB0061149 (Hydroxyfluoroprednisolone butyrate)

3D PDB for HMDB0061149 (Hydroxyfluoroprednisolone butyrate)

SMILES for HMDB0061149 (Hydroxyfluoroprednisolone butyrate)

INCHI for HMDB0061149 (Hydroxyfluoroprednisolone butyrate)

Structure for HMDB0061149 (Hydroxyfluoroprednisolone butyrate)

3D Structure for HMDB0061149 (Hydroxyfluoroprednisolone butyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra