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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015389

Secondary Accession Numbers

HMDB15389

Metabolite Identification

Common Name

Desonide

Description

Desonide is only found in individuals that have used or taken this drug. It is a nonfluorinated corticosteroid anti-inflammatory agent used topically for dermatoses. [PubChem]Like other topical corticosteroids, desonide has anti-inflammatory, antipruritic and vasoconstrictive properties. The drug binds to cytosolic glucocorticoid receptors. This complex migrates to the nucleus and binds to genetic elements on the DNA. This activates and represses various genes. However corticosteroids are thought to act by the induction of phospholipase A2 inhibitory proteins, collectively called lipocortins. It is postulated that these proteins control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes by inhibiting the release of their common precursor arachidonic acid. Arachidonic acid is released from membrane phospholipids by phospholipase A2.

Structure

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

1260
  Mrv0541 02231215212D          

 34 38  0  0  1  0            999 V2000
    7.4742   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.8278    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
    6.0555   -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
    6.0555    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8890    1.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8890   -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  0  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    1.9262    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
    8.4494   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541   -2.3857    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
    4.8076   -1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    0.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -2.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
 15  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  1  0  0  0
 10 12  1  0  0  0  0
 10 21  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  6  0  0  0
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 12 34  1  1  0  0  0
 14 15  1  0  0  0  0
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 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0015389
     RDKit          3D
Desonide
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.7975    0.2084   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -0.1957   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -1.1927   -2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    0.9356   -1.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.4306   -0.3255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1223    2.0758   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    0.8790   -0.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1628    0.9659    0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862    2.0856   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    2.2086   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    0.8453   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    0.7959   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.4602   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247   -0.5612   -2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -1.6321   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -1.5517   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -0.3093    0.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3397   -0.0161    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -0.3538   -0.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0432   -1.5654    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440   -2.2693    1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -1.4523    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.1059    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710    0.0904    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.1464    0.4708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1424    0.3055    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    1.1752    2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -0.4946    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -1.4754    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.8319   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    1.1148   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -0.6292   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    0.4784   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -2.1889   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -1.1654   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -1.0092   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    2.0663   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    2.8458   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    2.4573    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.5449   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.1414    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    3.0475   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.8400   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    2.9341   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    2.5121    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    1.7262   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -2.6327   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -2.4937    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -0.1121    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.9939    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.8366    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -0.2871   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -2.3239   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -3.2413    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.2207    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.6058   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -0.4064    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    1.1250    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1567    0.2170    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -0.9538    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -2.1397    1.7309 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
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  1
 26 27  2  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 30  2  1  0
 25  5  1  0
 23  7  1  0
 19  8  1  0
 17 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  1
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  1
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  6
 20 53  1  6
 21 54  1  0
 22 55  1  0
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 24 57  1  0
 24 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
M  END

1260
  Mrv0541 02231215212D          

 34 38  0  0  1  0            999 V2000
    7.4742   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.8278    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
    6.0555   -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
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    6.0555    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8890    1.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8890   -0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1416   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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    1.9262    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
    8.4494   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541   -2.3857    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
    4.8076   -1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    0.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -2.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
 15  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
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  9 32  1  1  0  0  0
 10 12  1  0  0  0  0
 10 21  1  1  0  0  0
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 14 15  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015389

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=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/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1

> <INCHI_KEY>
WBGKWQHBNHJJPZ-LECWWXJVSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.5073

> <EXACT_MASS>
416.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.76871637996507

> <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)-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>
2.31

> <JCHEM_LOGP>
1.9005109329999987

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.912602213496754

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.743100542336453

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514154595284635

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
112.06179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desonide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015389
     RDKit          3D
Desonide
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.7975    0.2084   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -0.1957   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -1.1927   -2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    0.9356   -1.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.4306   -0.3255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1223    2.0758   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    0.8790   -0.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1628    0.9659    0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862    2.0856   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    2.2086   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    0.8453   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    0.7959   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.4602   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247   -0.5612   -2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -1.6321   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -1.5517   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -0.3093    0.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3397   -0.0161    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -0.3538   -0.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0432   -1.5654    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440   -2.2693    1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -1.4523    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.1059    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710    0.0904    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.1464    0.4708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1424    0.3055    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    1.1752    2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -0.4946    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -1.4754    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.8319   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    1.1148   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -0.6292   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    0.4784   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -2.1889   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -1.1654   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -1.0092   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    2.0663   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    2.8458   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    2.4573    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.5449   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.1414    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    3.0475   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.8400   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    2.9341   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    2.5121    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    1.7262   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -2.6327   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -2.4937    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -0.1121    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.9939    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.8366    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -0.2871   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -2.3239   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -3.2413    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.2207    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.6058   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -0.4064    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    1.1250    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.4788    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    0.2170    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -0.9538    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -2.1397    1.7309 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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  1
 26 27  2  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 30  2  1  0
 25  5  1  0
 23  7  1  0
 19  8  1  0
 17 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  1
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  1
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  6
 20 53  1  6
 21 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1260                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      13.952  -1.630   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.948  -3.880   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.970   3.412   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.526   0.970   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      16.339  -0.285   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080   4.404   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.304  -0.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.970  -1.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.636  -0.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.439  -1.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.636   1.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.815  -2.863   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.292  -2.705   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.304   1.102   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.970   1.872   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.259   1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.259  -1.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.638   0.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.864  -0.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.266  -3.119   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.685  -0.561   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.864   1.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.599   2.685   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.298   3.596   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.092  -1.189   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.772  -2.800   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.034  -4.453   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.411   1.958   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.864   4.453   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.411   3.629   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       8.974  -1.934   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.646  -1.670   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.703   0.486   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      11.315  -3.990   0.000  0.00  0.00           H+0
CONECT    1   10   20                                                       
CONECT    2   12   20                                                       
CONECT    3   15                                                            
CONECT    4   21                                                            
CONECT    5   25                                                            
CONECT    6   30                                                            
CONECT    7    8   10   14   18                                             
CONECT    8    7    9   13   31                                             
CONECT    9    8   11   17   32                                             
CONECT   10    1    7   12   21                                             
CONECT   11    9   15   16   33                                             
CONECT   12    2   10   13   34                                             
CONECT   13    8   12                                                       
CONECT   14    7   15                                                       
CONECT   15    3   11   14                                                  
CONECT   16   11   22   23   24                                             
CONECT   17    9   19                                                       
CONECT   18    7                                                            
CONECT   19   17   22                                                       
CONECT   20    1    2   26   27                                             
CONECT   21    4   10   25                                                  
CONECT   22   16   19   28                                                  
CONECT   23   16                                                            
CONECT   24   16   29                                                       
CONECT   25    5   21                                                       
CONECT   26   20                                                            
CONECT   27   20                                                            
CONECT   28   22   30                                                       
CONECT   29   24   30                                                       
CONECT   30    6   28   29                                                  
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0015389
HETATM    1  C1  UNL     1      -4.798   0.208  -1.528  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.338  -0.196  -1.474  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.143  -1.193  -2.619  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.568   0.936  -1.626  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.501   1.431  -0.326  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.122   2.076  -0.078  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.286   0.879  -0.280  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.163   0.966   0.115  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.786   2.086  -0.675  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.239   2.209  -0.295  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.884   0.845  -0.451  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.973   0.796  -1.139  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.671  -0.460  -1.363  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.725  -0.561  -2.018  1.00  0.00           O  
HETATM   15  C13 UNL     1       5.048  -1.632  -0.758  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.947  -1.552  -0.062  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.243  -0.309   0.186  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.340  -0.016   1.698  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.776  -0.354  -0.257  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.043  -1.565   0.077  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.444  -2.269   1.211  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.454  -1.452   0.182  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.908  -0.106   0.687  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.471   0.090   2.097  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.368   0.146   0.471  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.142   0.306   1.730  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.789   1.175   2.525  1.00  0.00           O  
HETATM   28  C24 UNL     1      -4.313  -0.495   2.121  1.00  0.00           C  
HETATM   29  O5  UNL     1      -4.676  -1.475   1.232  1.00  0.00           O  
HETATM   30  O6  UNL     1      -2.974  -0.832  -0.310  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.970   1.115  -0.911  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.479  -0.629  -1.257  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.058   0.478  -2.572  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.394  -2.189  -2.201  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.128  -1.165  -3.016  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.902  -1.009  -3.421  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.324   2.066  -0.028  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.923   2.846  -0.840  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.152   2.457   0.950  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.347   0.545  -1.314  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.286   1.141   1.179  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.280   3.047  -0.537  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.781   1.840  -1.778  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.759   2.934  -0.941  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.341   2.512   0.742  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.414   1.726  -1.588  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.506  -2.633  -0.881  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.555  -2.494   0.349  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.438  -0.112   1.974  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.079   0.994   1.973  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.868  -0.837   2.260  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.876  -0.287  -1.392  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.209  -2.324  -0.754  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.263  -3.241   1.133  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.891  -2.221   0.849  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.923  -1.606  -0.812  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.524  -0.406   2.248  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.469   1.125   2.459  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.191  -0.479   2.751  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.157   0.217   2.299  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.076  -0.954   3.122  1.00  0.00           H  
HETATM   62  H32 UNL     1      -5.224  -2.140   1.731  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   30
CONECT    3   34   35   36
CONECT    4    5
CONECT    5    6   25   37
CONECT    6    7   38   39
CONECT    7    8   23   40
CONECT    8    9   19   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   12   17
CONECT   12   13   46
CONECT   13   14   14   15
CONECT   15   16   16   47
CONECT   16   17   48
CONECT   17   18   19
CONECT   18   49   50   51
CONECT   19   20   52
CONECT   20   21   22   53
CONECT   21   54
CONECT   22   23   55   56
CONECT   23   24   25
CONECT   24   57   58   59
CONECT   25   26   30
CONECT   26   27   27   28
CONECT   28   29   60   61
CONECT   29   62
END

HMDB0015389
     RDKit          3D
Desonide
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.7975    0.2084   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -0.1957   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -1.1927   -2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    0.9356   -1.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.4306   -0.3255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1223    2.0758   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    0.8790   -0.2801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1628    0.9659    0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862    2.0856   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    2.2086   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    0.8453   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    0.7959   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.4602   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247   -0.5612   -2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -1.6321   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -1.5517   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -0.3093    0.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3397   -0.0161    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -0.3538   -0.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0432   -1.5654    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440   -2.2693    1.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -1.4523    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.1059    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710    0.0904    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.1464    0.4708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1424    0.3055    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    1.1752    2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -0.4946    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -1.4754    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.8319   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    1.1148   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -0.6292   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    0.4784   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -2.1889   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -1.1654   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -1.0092   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    2.0663   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    2.8458   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    2.4573    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.5449   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    1.1414    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    3.0475   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.8400   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    2.9341   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    2.5121    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    1.7262   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -2.6327   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -2.4937    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -0.1121    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.9939    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.8366    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -0.2871   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -2.3239   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -3.2413    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.2207    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.6058   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -0.4064    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    1.1250    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.4788    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    0.2170    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -0.9538    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -2.1397    1.7309 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
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  1
 26 27  2  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 30  2  1  0
 25  5  1  0
 23  7  1  0
 19  8  1  0
 17 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  1
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  1
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  6
 20 53  1  6
 21 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11beta,21-Dihydroxy-16alpha,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione	ChEBI
11beta,21-Dihydroxy-16alpha,17-isopropylidenedioxypregna-1,4-diene-3,20-dione	ChEBI
11beta,21-Dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione	ChEBI
16alpha,17alpha-Isopropylidenedioxyprednisolone	ChEBI
16alpha-Hydroxyprednisole-16,17-acetonide	ChEBI
16alpha-Hydroxyprednisolone-16alpha,17-acetonide	ChEBI
Desfluorotriamcinolone acetonide	ChEBI
Desonida	ChEBI
Desonidum	ChEBI
Desowen	Kegg
Verdeso	Kegg
11b,21-Dihydroxy-16a,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione	Generator
11Β,21-dihydroxy-16α,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione	Generator
11b,21-Dihydroxy-16a,17-isopropylidenedioxypregna-1,4-diene-3,20-dione	Generator
11Β,21-dihydroxy-16α,17-isopropylidenedioxypregna-1,4-diene-3,20-dione	Generator
11b,21-Dihydroxy-16a,17a-isopropylidenedioxypregna-1,4-diene-3,20-dione	Generator
11Β,21-dihydroxy-16α,17α-isopropylidenedioxypregna-1,4-diene-3,20-dione	Generator
16a,17a-Isopropylidenedioxyprednisolone	Generator
16Α,17α-isopropylidenedioxyprednisolone	Generator
16a-Hydroxyprednisole-16,17-acetonide	Generator
16Α-hydroxyprednisole-16,17-acetonide	Generator
16a-Hydroxyprednisolone-16a,17-acetonide	Generator
16Α-hydroxyprednisolone-16α,17-acetonide	Generator
CS Brand OF desonide	HMDB
Clay park brand OF desonide	HMDB
Clay-park brand OF desonide	HMDB
Desone	HMDB
Owen brand OF desonide	HMDB
Pierre fabre brand OF desonide	HMDB
Prednacinolone	HMDB
Locapred	HMDB
Bayer brand OF desonide	HMDB
Desocort	HMDB
Galderma brand OF desonide	HMDB
Tridesilon	HMDB
Alcon brand OF desonide	HMDB
Locatop	HMDB
Tridésonit	HMDB

Chemical Formula

C₂₄H₃₂O₆

Average Molecular Weight

416.5073

Monoisotopic Molecular Weight

416.219888756

IUPAC Name

(1S,2S,4R,8S,9S,11S,12S,13R)-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

desonide

CAS Registry Number

638-94-8

SMILES

[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=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/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1

InChI Key

WBGKWQHBNHJJPZ-LECWWXJVSA-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
20-oxosteroid
Pregnane-skeleton
3-oxosteroid
3-oxo-delta-1,4-steroid
11-hydroxysteroid
11-beta-hydroxysteroid
Oxosteroid
Delta-1,4-steroid
Ketal
Alpha-hydroxy ketone
Cyclic alcohol
Meta-dioxolane
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

11beta-hydroxy steroid (CHEBI:204734 )
cyclic ketal (CHEBI:204734 )
20-oxo steroid (CHEBI:204734 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:204734 )
corticosteroid (CHEBI:204734 )
21-hydroxy steroid (CHEBI:204734 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	274 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.059 g/L	Not Available
LogP	1.4	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	198.541	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001215

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.059 g/L	ALOGPS
logP	2.31	ALOGPS
logP	1.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.74	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	112.06 m³·mol⁻¹	ChemAxon
Polarizability	44.77 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
DarkChem	[M+H]+	197.482	31661259
DarkChem	[M-H]-	189.477	31661259
DeepCCS	[M-2H]-	244.323	30932474
DeepCCS	[M+Na]+	218.49	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.9	32859911
AllCCS	[M+NH4]+	202.1	32859911
AllCCS	[M+Na]+	202.7	32859911
AllCCS	[M-H]-	203.2	32859911
AllCCS	[M+Na-2H]-	204.0	32859911
AllCCS	[M+HCOO]-	205.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desonide	[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=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	3180.4	Standard polar	33892256
Desonide	[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=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	2945.8	Standard non polar	33892256
Desonide	[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=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	3724.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desonide,1TMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3240.0	Semi standard non polar	33892256
Desonide,1TMS,isomer #2	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3334.4	Semi standard non polar	33892256
Desonide,1TMS,isomer #3	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3295.2	Semi standard non polar	33892256
Desonide,2TMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3257.3	Semi standard non polar	33892256
Desonide,2TMS,isomer #2	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3222.1	Semi standard non polar	33892256
Desonide,2TMS,isomer #3	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3318.1	Semi standard non polar	33892256
Desonide,3TMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3210.4	Semi standard non polar	33892256
Desonide,3TMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3276.9	Standard non polar	33892256
Desonide,3TMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3724.2	Standard polar	33892256
Desonide,1TBDMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3492.0	Semi standard non polar	33892256
Desonide,1TBDMS,isomer #2	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3612.1	Semi standard non polar	33892256
Desonide,1TBDMS,isomer #3	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3542.3	Semi standard non polar	33892256
Desonide,2TBDMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3753.6	Semi standard non polar	33892256
Desonide,2TBDMS,isomer #2	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3694.6	Semi standard non polar	33892256
Desonide,2TBDMS,isomer #3	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3809.9	Semi standard non polar	33892256
Desonide,3TBDMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3881.8	Semi standard non polar	33892256
Desonide,3TBDMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3908.8	Standard non polar	33892256
Desonide,3TBDMS,isomer #1	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	3928.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Desonide GC-MS (Non-derivatized) - 70eV, Positive	splash10-1010-3976200000-f6fe91c3f6e1365460e0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desonide GC-MS (2 TMS) - 70eV, Positive	splash10-0002-1322290000-ed65da94a16ea8d282b8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desonide 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 - Desonide 20V, Positive-QTOF	splash10-0002-0379100000-ee5f1aa232b895cc8a74	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desonide 10V, Positive-QTOF	splash10-014j-0019700000-4b90165d1720da2dcb13	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desonide 30V, Positive-QTOF	splash10-00ba-0691000000-a291a5e5b48f70b21484	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desonide 40V, Positive-QTOF	splash10-00fs-0980000000-ce0f5020a7383964602c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desonide 40V, Positive-QTOF	splash10-00fs-0980000000-d5fc2b90862fc768b7a3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desonide 50V, Positive-QTOF	splash10-022a-0950000000-d107ce3ea012b63f1e9d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desonide 30V, Positive-QTOF	splash10-00ba-0691000000-9d1cb8293555267de276	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desonide 10V, Positive-QTOF	splash10-014j-0009700000-2ff3022b6d9757fe6d2e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desonide 50V, Positive-QTOF	splash10-022a-0950000000-567e7222d689a6ba4f2a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 10V, Positive-QTOF	splash10-00kb-0009300000-381266819e0718da2c65	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 20V, Positive-QTOF	splash10-0012-1239100000-2848d31b541eb54c528e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 40V, Positive-QTOF	splash10-003u-3695000000-6a5d18e6ff0bf2660ce0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 10V, Negative-QTOF	splash10-066r-1009500000-33a21037e1c48d759b5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 20V, Negative-QTOF	splash10-0ap1-2009100000-dc7e51ab40c954183d93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 40V, Negative-QTOF	splash10-0a4i-6019000000-4eeec2b74341fe6b899d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 10V, Positive-QTOF	splash10-014i-0007900000-3a3d635b906401470501	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 20V, Positive-QTOF	splash10-0a4j-0549200000-c7c28b789f234010289a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 40V, Positive-QTOF	splash10-05fr-1892000000-2a236ee665b2a3ab0e0a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 10V, Negative-QTOF	splash10-014i-0000900000-9a890c6be382e03ff0e6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 20V, Negative-QTOF	splash10-0a4i-0009300000-b03e8f7ec259d57e6dcc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desonide 40V, Negative-QTOF	splash10-052f-9375100000-3d5b56df2fa285f82123	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01260	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01260	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01260

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4470603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Desonide

METLIN ID

Not Available

PubChem Compound

5311066

PDB ID

Not Available

ChEBI ID

204734

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Desonide (HMDB0015389)

MOL for HMDB0015389 (Desonide)

3D MOL for HMDB0015389 (Desonide)

3D SDF for HMDB0015389 (Desonide)

3D-SDF for HMDB0015389 (Desonide)

PDB for HMDB0015389 (Desonide)

3D PDB for HMDB0015389 (Desonide)

SMILES for HMDB0015389 (Desonide)

INCHI for HMDB0015389 (Desonide)

Structure for HMDB0015389 (Desonide)

3D Structure for HMDB0015389 (Desonide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra