Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:39 UTC

HMDB ID

HMDB0014538

Secondary Accession Numbers

HMDB14538

Metabolite Identification

Common Name

Beclometasone dipropionate

Description

Beclometasone dipropionate is a prodrug of the free form, beclometasone. An anti-inflammatory, synthetic glucocorticoid, it is used topically as an anti-inflammatory agent and in aerosol form for the treatment of asthma. Beclometasone dipropionate is also being investigated for oral treatment in mild-to-moderate Crohn's disease of ileal or ileal-right colonic localisation and for 'topical' use mild-to-moderate graft versus host disease.

Structure

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

[NO NAME]
  Mrv0541 04211220072D          
Created with ChemWriter - http://chemwriter.com
 38 41  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6985    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2135    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    1.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2135    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  1  0  0  0
  1  2  1  0  0  0  0
  2 13  2  0  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6  5  1  0  0  0  0
  6  3  1  0  0  0  0
 21  6  1  0  0  0  0
  6 18  1  1  0  0  0
 34  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
 21  8  1  0  0  0  0
 10 23  1  0  0  0  0
 10 11  1  1  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 34  1  0  0  0  0
 21 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  1  0  0  0
 21 24  1  6  0  0  0
 34 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  2  0  0  0  0
 32 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 35  1  6  0  0  0
 36 37  2  0  0  0  0
M  END

HMDB0014538
     RDKit          3D
Beclometasone dipropionate
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.1833   -2.6025   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -3.1749   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -2.0996   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898   -0.9589   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -2.3624    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.3361    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.8847   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.4372   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.1301   -0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    0.8567    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    1.7045    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.9044    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    2.4145    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    3.8587    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    1.1190   -1.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    0.9327   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    1.2195   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.8312   -0.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1876    0.6230   -0.8968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9127    1.9005   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    2.0740   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    1.0733    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173    1.3761    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    0.3846    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696    0.6597    3.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2396   -0.9773    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -1.2515    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3083    0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7042   -0.7707   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.1575    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2211    0.8617    1.7335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.4400    0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1670   -2.4465   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -1.1372    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -0.4721   -0.5211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0599   -1.4458   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891   -3.2334   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -2.6042   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   -1.5287   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -4.0409   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959   -3.5347    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -0.5694    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -1.8749    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    1.9568    3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.3833    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    3.9379    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2231    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    4.5113    3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    2.1547   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    1.9006   -3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.6510   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    0.2361   -3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    0.4302   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    2.2327   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    1.5091    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.0607   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    2.2088   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    2.7049   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    2.0094   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    3.1329   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687    2.3877    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -1.7708    3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054   -2.2848    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    0.0070   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -1.1482   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281   -1.6258   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.7903    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -3.3138    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -2.1007    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.5378    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -1.4819   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.4828   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.3762   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  6
 35  9  1  0
 35 18  1  0
 30 19  1  0
 28 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  6 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  1
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  6
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
M  END

[NO NAME]
  Mrv0541 04211220072D          
Created with ChemWriter - http://chemwriter.com
 38 41  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6985    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2135    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    1.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2135    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  1  0  0  0
  1  2  1  0  0  0  0
  2 13  2  0  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6  5  1  0  0  0  0
  6  3  1  0  0  0  0
 21  6  1  0  0  0  0
  6 18  1  1  0  0  0
 34  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
 21  8  1  0  0  0  0
 10 23  1  0  0  0  0
 10 11  1  1  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 34  1  0  0  0  0
 21 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  1  0  0  0
 21 24  1  6  0  0  0
 34 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  2  0  0  0  0
 32 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 35  1  6  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014538

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
KUVIULQEHSCUHY-XYWKZLDCSA-N

> <FORMULA>
C28H37ClO7

> <MOLECULAR_WEIGHT>
521.042

> <EXACT_MASS>
520.222781245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40789827744911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.428392276333331

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.57736129465082

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.850513231299441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2979028064914715

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
134.7928

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
beconase

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014538
     RDKit          3D
Beclometasone dipropionate
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.1833   -2.6025   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -3.1749   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -2.0996   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898   -0.9589   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -2.3624    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.3361    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.8847   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.4372   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.1301   -0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    0.8567    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    1.7045    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.9044    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    2.4145    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    3.8587    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    1.1190   -1.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    0.9327   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    1.2195   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.8312   -0.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1876    0.6230   -0.8968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9127    1.9005   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    2.0740   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    1.0733    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173    1.3761    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    0.3846    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696    0.6597    3.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2396   -0.9773    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -1.2515    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3083    0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7042   -0.7707   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.1575    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2211    0.8617    1.7335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.4400    0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1670   -2.4465   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -1.1372    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -0.4721   -0.5211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0599   -1.4458   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891   -3.2334   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -2.6042   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   -1.5287   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -4.0409   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959   -3.5347    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -0.5694    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -1.8749    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    1.9568    3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.3833    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    3.9379    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2231    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    4.5113    3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    2.1547   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    1.9006   -3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.6510   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    0.2361   -3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    0.4302   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    2.2327   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    1.5091    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.0607   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    2.2088   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    2.7049   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    2.0094   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    3.1329   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687    2.3877    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -1.7708    3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054   -2.2848    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    0.0070   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -1.1482   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281   -1.6258   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.7903    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -3.3138    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -2.1007    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.5378    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -1.4819   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.4828   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.3762   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  6
 35  9  1  0
 35 18  1  0
 30 19  1  0
 28 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  6 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  1
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  6
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
M  END

HEADER    PROTEIN                                 21-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-APR-12         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.037   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.132   1.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.577   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   17 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   18  H   UNK     0       1.334   2.310   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       2.667   0.000   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       6.799   3.556   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.466   4.326   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.466   5.866   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.467   3.556   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.800   4.326   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.467   2.016   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.134   3.556   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.133   4.326   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.132   3.556   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.132   5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
CONECT    1   12   22    2    5                                             
CONECT    2    1   13    4                                                  
CONECT    3    4    6                                                       
CONECT    4    2    3                                                       
CONECT    5    1   10   17    6                                             
CONECT    6    5    3   21   18                                             
CONECT    7   34    8    9                                                  
CONECT    8    7   21                                                       
CONECT    9    7                                                            
CONECT   10    5   23   11                                                  
CONECT   11   10                                                            
CONECT   12    1   14                                                       
CONECT   13    2   15                                                       
CONECT   14   12   15                                                       
CONECT   15   13   14   16                                                  
CONECT   16   15                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19   34   21   23   20                                             
CONECT   20   19                                                            
CONECT   21    6    8   19   24                                             
CONECT   22    1                                                            
CONECT   23   10   19                                                       
CONECT   24   21                                                            
CONECT   25   26   32                                                       
CONECT   26   34   25   27                                                  
CONECT   27   26                                                            
CONECT   28   32   29   30                                                  
CONECT   29   28   31                                                       
CONECT   30   28                                                            
CONECT   31   29                                                            
CONECT   32   25   28                                                       
CONECT   33   38                                                            
CONECT   34    7   19   26   35                                             
CONECT   35   36   34                                                       
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0014538
HETATM    1  C1  UNL     1       7.183  -2.603  -1.732  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.185  -3.175  -0.752  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.199  -2.100  -0.428  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.290  -0.959  -0.943  1.00  0.00           O  
HETATM    5  O2  UNL     1       4.173  -2.362   0.451  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.210  -1.336   0.773  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.468  -0.885  -0.421  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.776  -1.437  -1.481  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.439   0.130  -0.369  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.352   0.857   0.842  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.290   1.705   1.354  1.00  0.00           C  
HETATM   12  O5  UNL     1       3.349   1.904   0.701  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.114   2.415   2.671  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.772   3.859   2.329  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.445   1.119  -1.506  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.466   0.933  -2.553  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.015   1.219  -2.029  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.708   0.831  -0.762  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.188   0.623  -0.897  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.913   1.900  -1.059  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.243   2.074  -0.440  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.606   1.073   0.557  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.317   1.376   1.610  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.687   0.385   2.620  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.370   0.660   3.634  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.240  -0.977   2.431  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.522  -1.251   1.356  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.130  -0.308   0.322  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.704  -0.771  -0.988  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.629  -0.158   0.295  1.00  0.00           C  
HETATM   31 CL1  UNL     1      -2.221   0.862   1.733  1.00  0.00          CL  
HETATM   32  C25 UNL     1      -1.910  -1.440   0.548  1.00  0.00           C  
HETATM   33  O7  UNL     1      -2.167  -2.446  -0.349  1.00  0.00           O  
HETATM   34  C26 UNL     1      -0.443  -1.137   0.745  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.025  -0.472  -0.521  1.00  0.00           C  
HETATM   36  C28 UNL     1      -0.060  -1.446  -1.632  1.00  0.00           C  
HETATM   37  H1  UNL     1       8.089  -3.233  -1.738  1.00  0.00           H  
HETATM   38  H2  UNL     1       6.673  -2.604  -2.732  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.396  -1.529  -1.513  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.645  -4.041  -1.183  1.00  0.00           H  
HETATM   41  H5  UNL     1       6.696  -3.535   0.160  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.700  -0.569   1.368  1.00  0.00           H  
HETATM   43  H7  UNL     1       2.527  -1.875   1.498  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.227   1.957   3.155  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.025   2.383   3.274  1.00  0.00           H  
HETATM   46  H10 UNL     1       0.731   3.938   1.938  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.430   4.223   1.515  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.888   4.511   3.216  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.620   2.155  -1.071  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.641   1.901  -3.121  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.461   0.651  -2.204  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.148   0.236  -3.355  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.193   0.430  -2.778  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.228   2.233  -2.381  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.432   1.509   0.057  1.00  0.00           H  
HETATM   56  H20 UNL     1      -2.330   0.061  -1.860  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.976   2.209  -2.147  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.241   2.705  -0.629  1.00  0.00           H  
HETATM   59  H23 UNL     1      -5.025   2.009  -1.256  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.373   3.133  -0.063  1.00  0.00           H  
HETATM   61  H25 UNL     1      -5.669   2.388   1.782  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.474  -1.771   3.140  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.205  -2.285   1.246  1.00  0.00           H  
HETATM   64  H28 UNL     1      -5.300   0.007  -1.507  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.961  -1.148  -1.703  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.428  -1.626  -0.838  1.00  0.00           H  
HETATM   67  H31 UNL     1      -2.267  -1.790   1.559  1.00  0.00           H  
HETATM   68  H32 UNL     1      -1.966  -3.314   0.059  1.00  0.00           H  
HETATM   69  H33 UNL     1       0.094  -2.101   0.831  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.314  -0.538   1.648  1.00  0.00           H  
HETATM   71  H35 UNL     1      -1.045  -1.482  -2.142  1.00  0.00           H  
HETATM   72  H36 UNL     1       0.064  -2.483  -1.197  1.00  0.00           H  
HETATM   73  H37 UNL     1       0.677  -1.376  -2.428  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   42   43
CONECT    7    8    8    9
CONECT    9   10   15   35
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   44   45
CONECT   14   46   47   48
CONECT   15   16   17   49
CONECT   16   50   51   52
CONECT   17   18   53   54
CONECT   18   19   35   55
CONECT   19   20   30   56
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   23   28
CONECT   23   24   61
CONECT   24   25   25   26
CONECT   26   27   27   62
CONECT   27   28   63
CONECT   28   29   30
CONECT   29   64   65   66
CONECT   30   31   32
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   69   70
CONECT   35   36
CONECT   36   71   72   73
END

HMDB0014538
     RDKit          3D
Beclometasone dipropionate
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.1833   -2.6025   -1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -3.1749   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -2.0996   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898   -0.9589   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -2.3624    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.3361    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.8847   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.4372   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.1301   -0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    0.8567    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    1.7045    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.9044    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    2.4145    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    3.8587    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    1.1190   -1.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    0.9327   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    1.2195   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.8312   -0.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1876    0.6230   -0.8968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9127    1.9005   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    2.0740   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    1.0733    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173    1.3761    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    0.3846    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696    0.6597    3.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2396   -0.9773    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -1.2515    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -0.3083    0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7042   -0.7707   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.1575    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2211    0.8617    1.7335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.4400    0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1670   -2.4465   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -1.1372    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -0.4721   -0.5211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0599   -1.4458   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891   -3.2334   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -2.6042   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   -1.5287   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -4.0409   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959   -3.5347    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -0.5694    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -1.8749    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    1.9568    3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.3833    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    3.9379    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2231    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    4.5113    3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    2.1547   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    1.9006   -3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.6510   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    0.2361   -3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    0.4302   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    2.2327   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    1.5091    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.0607   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    2.2088   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    2.7049   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    2.0094   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    3.1329   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687    2.3877    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -1.7708    3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054   -2.2848    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    0.0070   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -1.1482   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281   -1.6258   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.7903    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -3.3138    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -2.1007    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.5378    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -1.4819   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.4828   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.3762   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  6
 35  9  1  0
 35 18  1  0
 30 19  1  0
 28 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  6 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  1
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  6
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione	ChEBI
9-Chloro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate	ChEBI
9-Chloro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate	ChEBI
Aerobec	ChEBI
Aldecin	ChEBI
Anceron	ChEBI
Andion	ChEBI
Beclacin	ChEBI
Becloforte	ChEBI
Beclomet	ChEBI
Beclometasone 17,21-dipropionate	ChEBI
Beclorhinol	ChEBI
Becloval	ChEBI
Beclovent	ChEBI
Becodisks	ChEBI
Beconase	ChEBI
Beconasol	ChEBI
Becotide	ChEBI
Clenil-a	ChEBI
Entyderma	ChEBI
Inalone	ChEBI
Korbutone	ChEBI
Propaderm	ChEBI
Rino-clenil	ChEBI
Sanasthmax	ChEBI
Sanasthmyl	ChEBI
Vancenase	ChEBI
Vanceril	ChEBI
Viarex	ChEBI
Viarox	ChEBI
Qnasl	Kegg
(11b,16b)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione	Generator
(11Β,16β)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione	Generator
9-Chloro-11b-hydroxy-16b-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate	Generator
9-Chloro-11b-hydroxy-16b-methylpregna-1,4-diene-3,20-dione 17,21-dipropionic acid	Generator
9-Chloro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionic acid	Generator
9-Chloro-11β-hydroxy-16β-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate	Generator
9-Chloro-11β-hydroxy-16β-methylpregna-1,4-diene-3,20-dione 17,21-dipropionic acid	Generator
9-Chloro-16b-methyl-11b,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate	Generator
9-Chloro-16b-methyl-11b,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionic acid	Generator
9-Chloro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionic acid	Generator
9-Chloro-16β-methyl-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate	Generator
9-Chloro-16β-methyl-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionic acid	Generator
Beclometasone 17,21-dipropionic acid	Generator
Beclometasone dipropionic acid	Generator
Beclomethasone dipropionate	HMDB
3m Brand OF beclomethasone dipropionate	HMDB
Asche brand OF beclomethasone dipropionate	HMDB
Asmabec clickhaler	HMDB
Beclocort	HMDB
Medeva brand OF beclomethasone dipropionate	HMDB
Orion brand OF beclomethasone dipropionate	HMDB
AeroBec forte	HMDB
Allen and hanburys brand OF beclomethasone dipropionate	HMDB
Apotex brand OF beclomethasone dipropionate	HMDB
Ascocortonyl	HMDB
Beclamet	HMDB
Beclo azu	HMDB
Becloturmant	HMDB
Filair	HMDB
Norton brand OF beclomethasone dipropionate	HMDB
Prolair	HMDB
Schering-plough brand OF beclomethasone dipropionate	HMDB
Aldo brand OF beclomethasone dipropionate	HMDB
Azupharma brand OF beclomethasone dipropionate	HMDB
Beclo asma	HMDB
Beclometasone	HMDB
Beclomethasone	HMDB
Beconase aq	HMDB
Dipropionate, beclomethasone	HMDB
Filair forte	HMDB
Fujisawa brand OF beclomethasone dipropionate	HMDB
Glaxo wellcome brand OF beclomethasone dipropionate	HMDB
GlaxoSmithKline brand 1 OF beclomethasone dipropionate	HMDB
GlaxoSmithKline brand 3 OF beclomethasone dipropionate	HMDB
Junik	HMDB
Nasobec aqueous	HMDB
Respocort	HMDB
Shire brand OF beclomethasone dipropionate	HMDB
Becodisk	HMDB
Qvar	HMDB
Schering brand 1 OF beclomethasone dipropionate	HMDB
United drug brand OF beclomethasone dipropionate	HMDB
a And H brand OF beclomethasone dipropionate	HMDB
Apo-beclomethasone	HMDB
Beclazone	HMDB
Beclazone easy breathe	HMDB
Bemedrex easyhaler	HMDB
Bronchocort	HMDB
Celltech brand OF beclomethasone dipropionate	HMDB
Ecobec	HMDB
GlaxoSmithKline brand 2 OF beclomethasone dipropionate	HMDB
Ivax brand OF beclomethasone dipropionate	HMDB
Schering brand 2 OF beclomethasone dipropionate	HMDB
Ventolair	HMDB
Viarin	HMDB
Beclomethasone dipropionic acid	HMDB
Beclometasone dipropionate	ChEBI

Chemical Formula

C₂₈H₃₇ClO₇

Average Molecular Weight

521.042

Monoisotopic Molecular Weight

520.222781245

IUPAC Name

2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

Traditional Name

beconase

CAS Registry Number

5534-09-8

SMILES

[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

InChI Key

KUVIULQEHSCUHY-XYWKZLDCSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
Steroid ester
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Oxosteroid
9-halo-steroid
Halo-steroid
Hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Chlorohydrin
Cyclic ketone
Secondary alcohol
Halohydrin
Ketone
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl chloride
Alkyl halide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

propanoate ester (CHEBI:3002 )
enone (CHEBI:3002 )
11beta-hydroxy steroid (CHEBI:3002 )
glucocorticoid (CHEBI:3002 )
steroid ester (CHEBI:3002 )
20-oxo steroid (CHEBI:3002 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:3002 )
chlorinated steroid (CHEBI:3002 )
corticosteroid (CHEBI:3002 )

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: HMDB0014538)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	117 - 120 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0021 g/L	Not Available
LogP	1.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0021 g/L	ALOGPS
logP	3.69	ALOGPS
logP	4.43	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.79 m³·mol⁻¹	ChemAxon
Polarizability	54.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	240.311	30932474
DeepCCS	[M+Na]+	215.178	30932474
AllCCS	[M+H]+	218.3	32859911
AllCCS	[M+H-H2O]+	216.8	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	217.3	32859911
AllCCS	[M+Na-2H]-	219.4	32859911
AllCCS	[M+HCOO]-	221.9	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.	7.57 minutes	32390414
Predicted by Siyang on May 30, 2022	20.6262 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.09 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3425.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	395.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	249.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	945.8 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	839.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1686.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	664.5 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	1992.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	596.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	490.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	235.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	504.6 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Beclometasone dipropionate	[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	4938.7	Standard polar	33892256
Beclometasone dipropionate	[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	3340.5	Standard non polar	33892256
Beclometasone dipropionate	[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	3777.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Beclometasone dipropionate,1TMS,isomer #1	CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C)C[C@@]21C	3692.7	Semi standard non polar	33892256
Beclometasone dipropionate,1TMS,isomer #2	CCC(=O)OC=C(O[Si](C)(C)C)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	3746.4	Semi standard non polar	33892256
Beclometasone dipropionate,2TMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C)C[C@@]21C	3666.3	Semi standard non polar	33892256
Beclometasone dipropionate,2TMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C)C[C@@]21C	3585.1	Standard non polar	33892256
Beclometasone dipropionate,2TMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C)C[C@@]21C	4395.2	Standard polar	33892256
Beclometasone dipropionate,1TBDMS,isomer #1	CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3931.5	Semi standard non polar	33892256
Beclometasone dipropionate,1TBDMS,isomer #2	CCC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	3973.6	Semi standard non polar	33892256
Beclometasone dipropionate,2TBDMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4121.6	Semi standard non polar	33892256
Beclometasone dipropionate,2TBDMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3983.9	Standard non polar	33892256
Beclometasone dipropionate,2TBDMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4534.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Beclometasone dipropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00pi-7931200000-ebf9cfbf75bf09c67c7a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beclometasone dipropionate GC-MS (1 TMS) - 70eV, Positive	splash10-0bvi-9427050000-eb3614d4b3688b88c0c8	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beclometasone dipropionate LC-ESI-qTof , Positive-QTOF	splash10-000f-0930000000-081eac0a05abab8fc5fa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beclometasone dipropionate LC-ESI-qTof , Positive-QTOF	splash10-000f-0930000000-081eac0a05abab8fc5fa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beclometasone dipropionate LC-ESI-qTof , Positive-QTOF	splash10-0a4i-3920000000-d6e2b1ac89621299e6bb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beclometasone dipropionate , positive-QTOF	splash10-0536-0000390000-d1146b326a2bf27937e3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beclometasone dipropionate , positive-QTOF	splash10-0udi-0489240000-9581961e5dddfb7a403f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beclometasone dipropionate , positive-QTOF	splash10-0h71-3892000000-454fb634c4339a1ebfe0	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 10V, Positive-QTOF	splash10-0kmj-4001960000-2444d4d01b60622dc9da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 20V, Positive-QTOF	splash10-0a4i-9016710000-03228f1ad114124f50a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 40V, Positive-QTOF	splash10-0ab9-7259300000-8a403afc0efa6ee4f110	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 10V, Negative-QTOF	splash10-0600-9000440000-d5250fc13ae4ff60aa89	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 20V, Negative-QTOF	splash10-05fr-9001300000-fb71d87f62527dae4806	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 40V, Negative-QTOF	splash10-05fr-9002000000-182d2c80d6e083b565f0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 10V, Positive-QTOF	splash10-00di-0009730000-81e60ed81d61c6314c37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 20V, Positive-QTOF	splash10-01xx-0009200000-d06a88f89fcfe1e37e3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 40V, Positive-QTOF	splash10-000i-9627500000-178854364472c3c4dd81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 10V, Negative-QTOF	splash10-00di-9006200000-345f47155712cbf26442	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 20V, Negative-QTOF	splash10-05fr-9003000000-fa1ac5e3b880b5467f13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beclometasone dipropionate 40V, Negative-QTOF	splash10-0ab9-9000000000-89a0f1c5a6da8df63c3c	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 DB00394	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00394	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00394

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20396

KEGG Compound ID

C07813

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Beclometasone_dipropionate

METLIN ID

Not Available

PubChem Compound

21700

PDB ID

Not Available

ChEBI ID

3002

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

Willey RF, Milne LJ, Crompton GK, Grant IW: Beclomethasone dipropionate aerosol and oropharyngeal candidiasis. Br J Dis Chest. 1976 Jan;70(1):32-8. [PubMed:1259918 ]
Salzman GA, Pyszczynski DR: Oropharyngeal candidiasis in patients treated with beclomethasone dipropionate delivered by metered-dose inhaler alone and with Aerochamber. J Allergy Clin Immunol. 1988 Feb;81(2):424-8. [PubMed:3339197 ]
Fukushima C, Matsuse H, Tomari S, Obase Y, Miyazaki Y, Shimoda T, Kohno S: Oral candidiasis associated with inhaled corticosteroid use: comparison of fluticasone and beclomethasone. Ann Allergy Asthma Immunol. 2003 Jun;90(6):646-51. [PubMed:12839324 ]
Castilla C, Perez-Simon JA, Sanchez-Guijo FM, Diez-Campelo M, Ocio E, Perez-Persona E, Lopez-Villar O, Vazquez L, Caballero D, San Miguel JF: Oral beclomethasone dipropionate for the treatment of gastrointestinal acute graft-versus-host disease (GVHD). Biol Blood Marrow Transplant. 2006 Sep;12(9):936-41. [PubMed:16920559 ]
Hockenbery DM, Cruickshank S, Rodell TC, Gooley T, Schuening F, Rowley S, David D, Brunvand M, Berryman B, Abhyankar S, Bouvier M, McDonald GB: A randomized, placebo-controlled trial of oral beclomethasone dipropionate as a prednisone-sparing therapy for gastrointestinal graft-versus-host disease. Blood. 2007 May 15;109(10):4557-63. Epub 2007 Jan 23. [PubMed:17244684 ]
Astegiano M, Pagano N, Sapone N, Simondi D, Bertolusso L, Bresso F, Demarchi B, Pellicano R, Bonardi R, Marconi S, Rizzetto M: Efficacy and safety of oral beclomethasone dipropionate for ileal or ileal-right colon Crohn's disease of mild-to-moderate activity or in remission: Retrospective study. Biomed Pharmacother. 2007 Jul;61(6):370-6. Epub 2007 Mar 12. [PubMed:17399941 ]
McDonald GB: Oral beclomethasone dipropionate: a topically active corticosteroid for the treatment of gastrointestinal graft-versus-host disease following allogeneic hematopoietic cell transplantation. Expert Opin Investig Drugs. 2007 Oct;16(10):1709-24. [PubMed:17922633 ]
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 ]
(). FDA label.. .
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 3A5

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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

References

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

Showing metabocard for Beclometasone dipropionate (HMDB0014538)

MOL for HMDB0014538 (Beclometasone dipropionate)

3D MOL for HMDB0014538 (Beclometasone dipropionate)

3D SDF for HMDB0014538 (Beclometasone dipropionate)

3D-SDF for HMDB0014538 (Beclometasone dipropionate)

PDB for HMDB0014538 (Beclometasone dipropionate)

3D PDB for HMDB0014538 (Beclometasone dipropionate)

SMILES for HMDB0014538 (Beclometasone dipropionate)

INCHI for HMDB0014538 (Beclometasone dipropionate)

Structure for HMDB0014538 (Beclometasone dipropionate)

3D Structure for HMDB0014538 (Beclometasone dipropionate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References