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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:34 UTC

HMDB ID

HMDB0014326

Secondary Accession Numbers

HMDB14326

Metabolite Identification

Common Name

Flunisolide

Description

Flunisolide is only found in individuals that have used or taken this drug. It is a corticosteroid often prescribed as treatment for allergic rhinitis.Flunisolide is a glucocorticoid receptor agonist. The antiinflammatory actions of corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory proteins which, through inhibition arachidonic acid, control the biosynthesis of prostaglandins and leukotrienes. The immune system is suppressed by corticosteroids due to a decrease in the function of the lymphatic system, a reduction in immunoglobulin and complement concentrations, the precipitation of lymphocytopenia, and interference with antigen-antibody binding. Flunisolide binds to plasma transcortin, and it becomes active when it is not bound to transcortin.

Structure

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

82153
  Mrv0541 02231214302D          

 35 39  0  0  1  0            999 V2000
    2.4287   -0.6672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -2.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3411   -0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6266   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6637   -0.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3294   -1.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5137   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8891    1.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8891   -0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6423   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -0.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -2.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
 16  4  1  1  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  1  0  0  0
 11 13  1  0  0  0  0
 11 22  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 13 35  1  1  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0014326
     RDKit          3D
Flunisolide
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.9084   -1.1105    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605   -1.2438    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.5864    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -1.3399   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -0.3478   -0.9349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3335   -1.0318   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -0.6282   -0.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0473   -0.6861   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4656   -2.1399   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -2.2924   -0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3535   -3.5224   -0.3565 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -1.2453   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.6368    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -0.7136    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596   -1.1221    1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    0.6736    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    1.0519    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.1547   -0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2984    0.6389   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.1018    0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3205    1.4095    0.8733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5516    2.4757    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.3142    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.8247    0.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6615    1.6394   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    0.5870    0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1648    1.8082    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    2.5383   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    2.3086    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593    3.5673    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -0.1904    1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -0.4966    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -0.6367    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -2.1090    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -3.2092    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -2.4051    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -3.0634    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    0.1661   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -2.1169   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.6270   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -1.1694    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.4104   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -2.4094    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -2.8034   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -2.1835   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -2.6889    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    1.3904    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.1413    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    0.9274   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.5060   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -0.1814   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.5209    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    1.6805    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    3.3295    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.5496    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    2.3224    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    1.3803   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    1.4326   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    2.7113   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    1.6861    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    2.5020    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    4.0496    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  2  1  0
 26  5  1  0
 24  7  1  0
 20  8  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  6
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  6
  9 43  1  0
  9 44  1  0
 10 45  1  6
 13 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  1
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
M  END

82153
  Mrv0541 02231214302D          

 35 39  0  0  1  0            999 V2000
    2.4287   -0.6672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -2.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3411   -0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6266   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6637   -0.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3294   -1.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5137   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8891    1.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8891   -0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6423   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -0.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -2.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
 16  4  1  1  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  1  0  0  0
 11 13  1  0  0  0  0
 11 22  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 13 35  1  1  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014326

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1

> <INCHI_KEY>
XSFJVAJPIHIPKU-XWCQMRHXSA-N

> <FORMULA>
C24H31FO6

> <MOLECULAR_WEIGHT>
434.4977

> <EXACT_MASS>
434.210466929

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8827770842984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5607916399999988

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.735839924715098

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.72674558190128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8515426282134735

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
111.8852

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
soluzione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014326
     RDKit          3D
Flunisolide
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.9084   -1.1105    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605   -1.2438    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.5864    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -1.3399   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -0.3478   -0.9349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3335   -1.0318   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -0.6282   -0.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0473   -0.6861   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4656   -2.1399   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -2.2924   -0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3535   -3.5224   -0.3565 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -1.2453   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.6368    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -0.7136    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596   -1.1221    1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    0.6736    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    1.0519    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.1547   -0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2984    0.6389   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.1018    0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3205    1.4095    0.8733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5516    2.4757    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.3142    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.8247    0.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6615    1.6394   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    0.5870    0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1648    1.8082    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    2.5383   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    2.3086    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593    3.5673    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -0.1904    1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -0.4966    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -0.6367    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -2.1090    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -3.2092    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -2.4051    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -3.0634    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    0.1661   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -2.1169   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.6270   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -1.1694    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.4104   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -2.4094    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -2.8034   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -2.1835   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -2.6889    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    1.3904    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.1413    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    0.9274   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.5060   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -0.1814   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.5209    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    1.6805    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    3.3295    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.5496    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    2.3224    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    1.3803   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    1.4326   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    2.7113   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    1.6861    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    2.5020    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    4.0496    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  2  1  0
 26  5  1  0
 24  7  1  0
 20  8  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  6
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  6
  9 43  1  0
  9 44  1  0
 10 45  1  6
 13 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  1
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 82153                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       4.534  -1.245   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      13.952  -1.630   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      12.948  -3.880   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.970   3.412   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      13.526   0.970   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      16.339  -0.285   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.080   4.404   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.304  -0.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.970  -1.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.636  -0.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.439  -1.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.636   1.102   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.815  -2.863   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.292  -2.705   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.304   1.102   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.970   1.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.260   1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.260  -1.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.638   0.332   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.864  -0.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.266  -3.119   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.685  -0.561   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.864   1.134   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.599   2.685   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.298   3.596   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.092  -1.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.035  -4.453   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.772  -2.800   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.411   1.958   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.864   4.453   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.411   3.629   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       8.912  -1.979   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.646  -1.747   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       9.770   0.447   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      11.284  -4.060   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   11   21                                                       
CONECT    3   13   21                                                       
CONECT    4   16                                                            
CONECT    5   22                                                            
CONECT    6   26                                                            
CONECT    7   31                                                            
CONECT    8    9   11   15   19                                             
CONECT    9    8   10   14   32                                             
CONECT   10    9   12   18   33                                             
CONECT   11    2    8   13   22                                             
CONECT   12   10   16   17   34                                             
CONECT   13    3   11   14   35                                             
CONECT   14    9   13                                                       
CONECT   15    8   16                                                       
CONECT   16    4   12   15                                                  
CONECT   17   12   23   24   25                                             
CONECT   18   10   20                                                       
CONECT   19    8                                                            
CONECT   20    1   18   23                                                  
CONECT   21    2    3   27   28                                             
CONECT   22    5   11   26                                                  
CONECT   23   17   20   29                                                  
CONECT   24   17                                                            
CONECT   25   17   30                                                       
CONECT   26    6   22                                                       
CONECT   27   21                                                            
CONECT   28   21                                                            
CONECT   29   23   31                                                       
CONECT   30   25   31                                                       
CONECT   31    7   29   30                                                  
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0014326
HETATM    1  C1  UNL     1      -4.908  -1.111   1.395  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.460  -1.244   0.948  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.943  -2.586   1.476  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.483  -1.340  -0.435  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.642  -0.348  -0.935  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.334  -1.032  -1.283  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.432  -0.628  -0.178  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.047  -0.686  -0.497  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.466  -2.140  -0.414  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.919  -2.292  -0.783  1.00  0.00           C  
HETATM   11  F1  UNL     1       3.354  -3.522  -0.357  1.00  0.00           F  
HETATM   12  C10 UNL     1       3.741  -1.245  -0.084  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.838  -1.637   0.484  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.714  -0.714   1.198  1.00  0.00           C  
HETATM   15  O2  UNL     1       6.760  -1.122   1.730  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.275   0.674   1.230  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.171   1.052   0.653  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.275   0.155  -0.077  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.298   0.639  -1.525  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.865   0.102   0.459  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.321   1.410   0.873  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.552   2.476   0.039  1.00  0.00           O  
HETATM   23  C19 UNL     1      -0.165   1.314   1.235  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.884   0.825   0.040  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.662   1.639  -1.197  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.365   0.587   0.214  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.165   1.808   0.095  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.050   2.538  -0.904  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.155   2.309   1.088  1.00  0.00           C  
HETATM   30  O5  UNL     1      -4.659   3.567   0.682  1.00  0.00           O  
HETATM   31  O6  UNL     1      -2.662  -0.190   1.315  1.00  0.00           O  
HETATM   32  H1  UNL     1      -5.004  -0.497   2.302  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.541  -0.637   0.614  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.358  -2.109   1.578  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.813  -3.209   1.695  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.269  -2.405   2.323  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.327  -3.063   0.683  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.036   0.166  -1.811  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.476  -2.117  -1.412  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.942  -0.627  -2.260  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.646  -1.169   0.740  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.142  -0.410  -1.563  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.401  -2.409   0.680  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.847  -2.803  -1.019  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.033  -2.184  -1.854  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.166  -2.689   0.457  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.918   1.390   1.766  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.915   2.141   0.735  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.357   0.927  -1.796  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.695   1.506  -1.732  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.032  -0.181  -2.203  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.951  -0.521   1.405  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.817   1.680   1.854  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.705   3.329   0.517  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.227   0.550   2.035  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.452   2.322   1.574  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.409   1.380  -1.974  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.335   1.433  -1.658  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.772   2.711  -0.946  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.033   1.686   1.224  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.588   2.502   2.022  1.00  0.00           H  
HETATM   62  H31 UNL     1      -5.047   4.050   1.448  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   31
CONECT    3   35   36   37
CONECT    4    5
CONECT    5    6   26   38
CONECT    6    7   39   40
CONECT    7    8   24   41
CONECT    8    9   20   42
CONECT    9   10   43   44
CONECT   10   11   12   45
CONECT   12   13   13   18
CONECT   13   14   46
CONECT   14   15   15   16
CONECT   16   17   17   47
CONECT   17   18   48
CONECT   18   19   20
CONECT   19   49   50   51
CONECT   20   21   52
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   55   56
CONECT   24   25   26
CONECT   25   57   58   59
CONECT   26   27   31
CONECT   27   28   28   29
CONECT   29   30   60   61
CONECT   30   62
END

HMDB0014326
     RDKit          3D
Flunisolide
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.9084   -1.1105    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605   -1.2438    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.5864    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -1.3399   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -0.3478   -0.9349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3335   -1.0318   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -0.6282   -0.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0473   -0.6861   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4656   -2.1399   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -2.2924   -0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3535   -3.5224   -0.3565 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -1.2453   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -1.6368    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -0.7136    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596   -1.1221    1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    0.6736    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    1.0519    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.1547   -0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2984    0.6389   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.1018    0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3205    1.4095    0.8733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5516    2.4757    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    1.3142    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.8247    0.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6615    1.6394   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    0.5870    0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1648    1.8082    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    2.5383   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    2.3086    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593    3.5673    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -0.1904    1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -0.4966    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410   -0.6367    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -2.1090    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -3.2092    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -2.4051    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -3.0634    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    0.1661   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -2.1169   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.6270   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -1.1694    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.4104   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -2.4094    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -2.8034   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -2.1835   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -2.6889    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    1.3904    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.1413    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    0.9274   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.5060   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -0.1814   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.5209    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    1.6805    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    3.3295    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.5496    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    2.3224    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    1.3803   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    1.4326   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    2.7113   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    1.6861    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    2.5020    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    4.0496    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  2  1  0
 26  5  1  0
 24  7  1  0
 20  8  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  6
  6 39  1  0
  6 40  1  0
  7 41  1  1
  8 42  1  6
  9 43  1  0
  9 44  1  0
 10 45  1  6
 13 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  1
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Flunisolida	ChEBI
Flunisolide anhydrous	ChEBI
Flunisolidum	ChEBI
Elan brand 2 OF flunisolide	HMDB
Nasalide	HMDB
Nasarel	HMDB
Flunisolide hemihydrate, (6alpha,11beta,16alpha)-isomer	HMDB
Flunisolide hydrofluoroalkane	HMDB
AeroBid	HMDB
Inhacort	HMDB
Flunisolide hfa	HMDB
Flunisolide, (6beta,11beta,16alpha)-isomer	HMDB
Ratio-flunisolide	HMDB
Apo-flunisolide	HMDB
Rhinalar	HMDB
6 alpha-Fluorodihydroxy-16 alpha,17 alpha-isopropylidenedioxy-1,4-pregnadiene-3,20- dione	HMDB
Elan brand 1 OF flunisolide	HMDB
Syntaris	HMDB

Chemical Formula

C₂₄H₃₁FO₆

Average Molecular Weight

434.4977

Monoisotopic Molecular Weight

434.210466929

IUPAC Name

(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one

Traditional Name

soluzione

CAS Registry Number

3385-03-3

SMILES

[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

InChI Identifier

InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1

InChI Key

XSFJVAJPIHIPKU-XWCQMRHXSA-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

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
6-halo-steroid
Halo-steroid
11-hydroxysteroid
11-beta-hydroxysteroid
Oxosteroid
Delta-1,4-steroid
Ketal
Meta-dioxolane
Alpha-hydroxy ketone
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Alcohol
Organohalogen compound
Organofluoride
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

11beta-hydroxy steroid (CHEBI:5106 )
cyclic ketal (CHEBI:5106 )
20-oxo steroid (CHEBI:5106 )
fluorinated steroid (CHEBI:5106 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:5106 )
21-hydroxy steroid (CHEBI:5106 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014326)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	245 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.037 g/L	Not Available
LogP	1.1	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	199.81	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001170

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	2.2	ALOGPS
logP	1.56	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.89 m³·mol⁻¹	ChemAxon
Polarizability	44.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	241.631	30932474
DeepCCS	[M+Na]+	216.098	30932474
AllCCS	[M+H]+	202.2	32859911
AllCCS	[M+H-H2O]+	200.1	32859911
AllCCS	[M+NH4]+	204.1	32859911
AllCCS	[M+Na]+	204.6	32859911
AllCCS	[M-H]-	205.0	32859911
AllCCS	[M+Na-2H]-	205.9	32859911
AllCCS	[M+HCOO]-	206.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.6 minutes	32390414
Predicted by Siyang on May 30, 2022	14.0125 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2924.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	128.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	659.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	565.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1133.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	500.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1734.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	437.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	241.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	232.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flunisolide	[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO	3318.2	Standard polar	33892256
Flunisolide	[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO	2906.5	Standard non polar	33892256
Flunisolide	[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO	3700.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flunisolide,1TMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=O)CO)O1	3099.7	Semi standard non polar	33892256
Flunisolide,1TMS,isomer #2	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO[Si](C)(C)C)O1	3184.9	Semi standard non polar	33892256
Flunisolide,1TMS,isomer #3	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=CO)O[Si](C)(C)C)O1	3203.9	Semi standard non polar	33892256
Flunisolide,2TMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=O)CO[Si](C)(C)C)O1	3088.0	Semi standard non polar	33892256
Flunisolide,2TMS,isomer #2	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=CO)O[Si](C)(C)C)O1	3121.9	Semi standard non polar	33892256
Flunisolide,2TMS,isomer #3	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3179.6	Semi standard non polar	33892256
Flunisolide,3TMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3075.3	Semi standard non polar	33892256
Flunisolide,3TMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3256.2	Standard non polar	33892256
Flunisolide,3TMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3553.5	Standard polar	33892256
Flunisolide,1TBDMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]3(C)[C@]2(C(=O)CO)O1	3339.5	Semi standard non polar	33892256
Flunisolide,1TBDMS,isomer #2	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO[Si](C)(C)C(C)(C)C)O1	3447.8	Semi standard non polar	33892256
Flunisolide,1TBDMS,isomer #3	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3423.6	Semi standard non polar	33892256
Flunisolide,2TBDMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]3(C)[C@]2(C(=O)CO[Si](C)(C)C(C)(C)C)O1	3571.4	Semi standard non polar	33892256
Flunisolide,2TBDMS,isomer #2	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]3(C)[C@]2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3554.5	Semi standard non polar	33892256
Flunisolide,2TBDMS,isomer #3	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	3626.8	Semi standard non polar	33892256
Flunisolide,3TBDMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	3722.8	Semi standard non polar	33892256
Flunisolide,3TBDMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	3877.0	Standard non polar	33892256
Flunisolide,3TBDMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	3739.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flunisolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0699-1692600000-5bf41a0d7e86f018bde8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunisolide GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1312290000-691d99d3230d2fcbb4ce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunisolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunisolide 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 - Flunisolide LC-ESI-qTof , Positive-QTOF	splash10-00di-3980000000-62e8761f1d0a95a28586	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunisolide , positive-QTOF	splash10-00di-3980000000-62e8761f1d0a95a28586	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunisolide 20V, Positive-QTOF	splash10-00dr-0297000000-5310e5a45c3b6a0d25dd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunisolide 50V, Positive-QTOF	splash10-00di-0790000000-1d72d67e8d1e9d18fefe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunisolide 30V, Positive-QTOF	splash10-00fr-0391000000-e999693e3a714623636e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunisolide 50V, Positive-QTOF	splash10-00di-0790000000-1739e111ef03a4fbb5c2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunisolide 10V, Positive-QTOF	splash10-000i-0003900000-0bdfa320c4c1793d3607	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunisolide 20V, Positive-QTOF	splash10-00dr-0296000000-4b5d404d53f52e9970c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunisolide 40V, Positive-QTOF	splash10-00di-0590000000-5a49cee31bc997a1db4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunisolide 30V, Positive-QTOF	splash10-00fr-0391000000-5d109584ef666da7e9d7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 10V, Positive-QTOF	splash10-014r-0003900000-71506f8c572d84c07363	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 20V, Positive-QTOF	splash10-0aor-2169700000-d86dad348d03690ecbfe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 40V, Positive-QTOF	splash10-0bta-3593000000-75e1decc7d671ba32c7e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 10V, Negative-QTOF	splash10-001i-1005900000-0ba39cb4bdadad42e3db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 20V, Negative-QTOF	splash10-067i-2006900000-705c2f26bd552289a440	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 40V, Negative-QTOF	splash10-0a4i-7219000000-1a0dfb53cc12306c5e25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 10V, Negative-QTOF	splash10-001i-0000900000-d0f761741da9060a5a20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 20V, Negative-QTOF	splash10-057i-0009500000-8c84639fcc69d0d57881	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 40V, Negative-QTOF	splash10-0bt9-9061500000-3b10da1e96cc515df48f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 10V, Positive-QTOF	splash10-000i-0003900000-10e3925ec1df0c5c40ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 20V, Positive-QTOF	splash10-0170-0257900000-227476bbdc9ddbcae667	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flunisolide 40V, Positive-QTOF	splash10-01r6-2390000000-43e0ca20dad3c34c96da	2021-09-22	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 DB00180	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00180	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00180

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74144

KEGG Compound ID

C07005

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flunisolide

METLIN ID

Not Available

PubChem Compound

82153

PDB ID

Not Available

ChEBI ID

5106

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.

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

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

Showing metabocard for Flunisolide (HMDB0014326)

MOL for HMDB0014326 (Flunisolide)

3D MOL for HMDB0014326 (Flunisolide)

3D SDF for HMDB0014326 (Flunisolide)

3D-SDF for HMDB0014326 (Flunisolide)

PDB for HMDB0014326 (Flunisolide)

3D PDB for HMDB0014326 (Flunisolide)

SMILES for HMDB0014326 (Flunisolide)

INCHI for HMDB0014326 (Flunisolide)

Structure for HMDB0014326 (Flunisolide)

3D Structure for HMDB0014326 (Flunisolide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes