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 15:16:51 UTC

Update Date

2022-03-07 02:51:57 UTC

HMDB ID

HMDB0015353

Secondary Accession Numbers

HMDB15353

Metabolite Identification

Common Name

Budesonide

Description

Budesonide is only found in individuals that have used or taken this drug. It is a glucocorticoid used in the management of asthma, the treatment of various skin disorders, and allergic rhinitis. [PubChem]The exact mechanism of action of budesonide in the treatment of Crohn's disease is not fully understood. However, being a glucocorticosteroid, budesonide has a high local anti-inflammatory effect.

Structure

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


  Mrv0541 04191212172D          

 34 38  0  0  1  0            999 V2000
   13.5340   -5.1807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7464   -5.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0121   -5.8531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0228   -4.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626   -4.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7392   -6.2485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0418   -5.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -4.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5194   -6.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7923   -5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8031   -4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464   -3.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274   -6.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3262   -5.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5293   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7318   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190   -6.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0274   -7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4669   -4.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1946   -4.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -6.6477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3118   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9063   -4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928   -7.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843   -6.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5891   -5.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -6.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -7.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4498   -7.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -7.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0129   -5.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3046   -7.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2771   -3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
  6 31  1  6  0  0  0
 13 32  1  1  0  0  0
 17 33  1  6  0  0  0
  5 34  2  0  0  0  0
M  END

HMDB0015353
     RDKit          3D
Budesonide
 65 69  0  0  0  0  0  0  0  0999 V2000
    4.8144    3.1841    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    1.9236   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    0.7263    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    0.8825    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.9865   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.2909   -1.3012 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7916   -0.3642   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.0652   -0.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4645   -0.2328   -0.7531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1360    0.4093   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.1869   -1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.9716   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    2.0204   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937    2.7433    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    3.7622    0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    2.2786    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.2210    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    0.4176    0.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9978   -0.9728    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.4499    0.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2210    0.0152    1.7539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8820   -1.0079    2.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.3788    1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.0687    0.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1039   -2.4046    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -1.0713    0.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6686   -2.3633   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -2.6394    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -3.3761   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -4.4793   -0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -0.2606    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    3.4393    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    4.0234   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    3.0960    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.9980   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    1.7987   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    0.6059    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -0.1900   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.7450    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -0.7227   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.4070   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -1.3353   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    0.9460   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -1.2692   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.1445   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.4665   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.8829   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    0.5958   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    2.3332   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    2.8567    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    0.8943    2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -1.1355    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -1.0592    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -1.7753    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    1.5370    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    0.8867    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.3550    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    0.5036    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -1.0866    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -2.7514   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -2.4292    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.1929    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -3.7945   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.9436   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -4.2682   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  4  1  0
 26  6  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  1
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  1
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
M  END


  Mrv0541 04191212172D          

 34 38  0  0  1  0            999 V2000
   13.5340   -5.1807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7464   -5.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0121   -5.8531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0228   -4.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626   -4.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7392   -6.2485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0418   -5.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -4.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5194   -6.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7923   -5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8031   -4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464   -3.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274   -6.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3262   -5.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5293   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7318   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190   -6.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0274   -7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4669   -4.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1946   -4.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -6.6477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3118   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9063   -4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928   -7.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843   -6.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5891   -5.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -6.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -7.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4498   -7.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -7.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0129   -5.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3046   -7.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2771   -3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
  6 31  1  6  0  0  0
 13 32  1  1  0  0  0
 17 33  1  6  0  0  0
  5 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015353

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
VOVIALXJUBGFJZ-KWVAZRHASA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.5339

> <EXACT_MASS>
430.23553882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10869494523938

> <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)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.733890000333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.91260526388513

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.743137811958874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851415360050529

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
116.10979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
budesonide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015353
     RDKit          3D
Budesonide
 65 69  0  0  0  0  0  0  0  0999 V2000
    4.8144    3.1841    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    1.9236   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    0.7263    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    0.8825    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.9865   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.2909   -1.3012 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7916   -0.3642   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.0652   -0.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4645   -0.2328   -0.7531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1360    0.4093   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.1869   -1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.9716   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    2.0204   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937    2.7433    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    3.7622    0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    2.2786    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.2210    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    0.4176    0.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9978   -0.9728    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.4499    0.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2210    0.0152    1.7539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8820   -1.0079    2.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.3788    1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.0687    0.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1039   -2.4046    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -1.0713    0.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6686   -2.3633   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -2.6394    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -3.3761   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -4.4793   -0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -0.2606    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    3.4393    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    4.0234   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    3.0960    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.9980   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    1.7987   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    0.6059    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -0.1900   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.7450    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -0.7227   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.4070   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -1.3353   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    0.9460   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -1.2692   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.1445   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.4665   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.8829   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    0.5958   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    2.3332   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    2.8567    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    0.8943    2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -1.1355    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -1.0592    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -1.7753    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    1.5370    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    0.8867    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.3550    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    0.5036    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -1.0866    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -2.7514   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -2.4292    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.1929    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -3.7945   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.9436   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -4.2682   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  4  1  0
 26  6  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  1
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  1
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      25.264  -9.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.793 -10.134   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.156 -10.926   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      26.176  -8.435   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      25.317  -7.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.780 -11.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.478  -9.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.760  -8.281   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.236 -12.154   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      27.612 -10.463   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      27.632  -8.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.793  -6.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.451 -12.429   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.142 -10.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.988  -8.127   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.766  -4.845   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.129 -11.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.451 -13.973   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.538  -8.919   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      30.230  -8.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.780 -12.409   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.115 -14.738   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.558  -8.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.773 -13.959   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.451 -11.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.766 -10.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.451 -14.731   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.115 -12.409   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.115 -13.959   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.773 -14.731   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      23.753 -13.355   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      22.424 -10.550   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      21.102 -13.282   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      26.651  -6.800   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7    8                                             
CONECT    3    1    9   10                                                  
CONECT    4    1   11                                                       
CONECT    5    1   12   34                                                  
CONECT    6    2   13    9   31                                             
CONECT    7    2   14                                                       
CONECT    8    2                                                            
CONECT    9    3    6                                                       
CONECT   10    3   11                                                       
CONECT   11    4   15   10                                                  
CONECT   12    5   16                                                       
CONECT   13    6   17   18   32                                             
CONECT   14    7   19   17                                                  
CONECT   15   11   20                                                       
CONECT   16   12                                                            
CONECT   17   13   21   14   33                                             
CONECT   18   13   22                                                       
CONECT   19   14                                                            
CONECT   20   15   23                                                       
CONECT   21   17   24   25   26                                             
CONECT   22   18   24                                                       
CONECT   23   20                                                            
CONECT   24   21   27   22                                                  
CONECT   25   21   28                                                       
CONECT   26   21                                                            
CONECT   27   24   29                                                       
CONECT   28   25   29                                                       
CONECT   29   27   30   28                                                  
CONECT   30   29                                                            
CONECT   31    6                                                            
CONECT   32   13                                                            
CONECT   33   17                                                            
CONECT   34    5                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0015353
HETATM    1  C1  UNL     1       4.814   3.184   0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.092   1.924  -0.462  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.540   0.726   0.252  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.023   0.882   0.403  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.417   0.987  -0.846  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.201  -0.291  -1.301  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.792  -0.364  -1.935  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.001  -0.065  -0.732  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.464  -0.233  -0.753  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.136   0.409  -1.937  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.648   0.187  -1.796  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.013   0.972  -0.566  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.774   2.020  -0.631  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.094   2.743   0.592  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.839   3.762   0.498  1.00  0.00           O  
HETATM   16  C14 UNL     1      -4.558   2.279   1.842  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.796   1.221   1.882  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.417   0.418   0.695  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.998  -0.973   0.838  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.934   0.450   0.542  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.221   0.015   1.754  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.882  -1.008   2.473  1.00  0.00           O  
HETATM   23  C20 UNL     1       0.204  -0.379   1.624  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.538  -1.069   0.301  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.104  -2.405   0.217  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.990  -1.071   0.008  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.669  -2.363  -0.079  1.00  0.00           C  
HETATM   28  O4  UNL     1       3.432  -2.639   0.870  1.00  0.00           O  
HETATM   29  C25 UNL     1       2.577  -3.376  -1.140  1.00  0.00           C  
HETATM   30  O5  UNL     1       3.426  -4.479  -0.863  1.00  0.00           O  
HETATM   31  O6  UNL     1       2.566  -0.261   1.013  1.00  0.00           O  
HETATM   32  H1  UNL     1       3.727   3.439   0.309  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.337   4.023  -0.225  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.174   3.096   1.343  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.586   1.998  -1.446  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.180   1.799  -0.547  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.959   0.606   1.270  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.702  -0.190  -0.349  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.806   1.745   1.065  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.966  -0.723  -1.937  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.761   0.407  -2.726  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.628  -1.335  -2.405  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.297   0.946  -0.369  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.782  -1.269  -0.703  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.821  -0.144  -2.843  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.888   1.467  -2.052  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.800  -0.883  -1.615  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.167   0.596  -2.667  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.155   2.333  -1.601  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.826   2.857   2.738  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.407   0.894   2.830  1.00  0.00           H  
HETATM   52  H21 UNL     1      -4.276  -1.136   1.920  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.970  -1.059   0.293  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.358  -1.775   0.457  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.673   1.537   0.364  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.242   0.887   2.479  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.298  -1.355   3.166  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.860   0.504   1.707  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.502  -1.087   2.425  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.406  -2.751  -0.772  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.082  -2.429   0.812  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.505  -3.193   0.701  1.00  0.00           H  
HETATM   63  H32 UNL     1       1.586  -3.795  -1.238  1.00  0.00           H  
HETATM   64  H33 UNL     1       2.869  -2.944  -2.130  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.300  -4.268  -1.310  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   31   39
CONECT    5    6
CONECT    6    7   26   40
CONECT    7    8   41   42
CONECT    8    9   24   43
CONECT    9   10   20   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   13   18
CONECT   13   14   49
CONECT   14   15   15   16
CONECT   16   17   17   50
CONECT   17   18   51
CONECT   18   19   20
CONECT   19   52   53   54
CONECT   20   21   55
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   58   59
CONECT   24   25   26
CONECT   25   60   61   62
CONECT   26   27   31
CONECT   27   28   28   29
CONECT   29   30   63   64
CONECT   30   65
END

HMDB0015353
     RDKit          3D
Budesonide
 65 69  0  0  0  0  0  0  0  0999 V2000
    4.8144    3.1841    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    1.9236   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    0.7263    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    0.8825    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.9865   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.2909   -1.3012 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7916   -0.3642   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.0652   -0.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4645   -0.2328   -0.7531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1360    0.4093   -1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.1869   -1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.9716   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    2.0204   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937    2.7433    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    3.7622    0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    2.2786    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.2210    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    0.4176    0.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9978   -0.9728    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.4499    0.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2210    0.0152    1.7539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8820   -1.0079    2.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.3788    1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.0687    0.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1039   -2.4046    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -1.0713    0.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6686   -2.3633   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -2.6394    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -3.3761   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -4.4793   -0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -0.2606    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    3.4393    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    4.0234   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    3.0960    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.9980   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    1.7987   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    0.6059    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -0.1900   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.7450    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -0.7227   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.4070   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -1.3353   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    0.9460   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -1.2692   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.1445   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.4665   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.8829   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    0.5958   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    2.3332   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    2.8567    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    0.8943    2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -1.1355    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -1.0592    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -1.7753    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    1.5370    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    0.8867    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.3550    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    0.5036    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -1.0866    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -2.7514   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -2.4292    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.1929    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -3.7945   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.9436   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -4.2682   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  4  1  0
 26  6  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  1
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  1
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(11beta,16alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione	ChEBI
Entocort ec	Kegg
Pulmicort	Kegg
Rhinocort	Kegg
Uceris	Kegg
(11b,16a)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione	Generator
(11Β,16α)-16,17-(butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione	Generator
Budesonide, (S)-isomer	HMDB
Budesonide, (R)-isomer	HMDB
Horacort	HMDB

Chemical Formula

C₂₅H₃₄O₆

Average Molecular Weight

430.5339

Monoisotopic Molecular Weight

430.23553882

IUPAC Name

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

Traditional Name

budesonide

CAS Registry Number

51333-22-3

SMILES

[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1

InChI Key

VOVIALXJUBGFJZ-KWVAZRHASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

11beta-hydroxy steroid (CHEBI:3207 )
glucocorticoid (CHEBI:3207 )
cyclic acetal (CHEBI:3207 )
20-oxo steroid (CHEBI:3207 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:3207 )
21-hydroxy steroid (CHEBI:3207 )

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	221 - 232 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.046 g/L	Not Available
LogP	1.9	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	204.563	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001196

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	2.42	ALOGPS
logP	2.73	ChemAxon
logS	-4	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	4	ChemAxon
Refractivity	116.11 m³·mol⁻¹	ChemAxon
Polarizability	47.11 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]+	201.414	31661259
DarkChem	[M-H]-	198.803	31661259
DeepCCS	[M-2H]-	237.372	30932474
DeepCCS	[M+Na]+	212.477	30932474
AllCCS	[M+H]+	204.4	32859911
AllCCS	[M+H-H2O]+	202.4	32859911
AllCCS	[M+NH4]+	206.3	32859911
AllCCS	[M+Na]+	206.8	32859911
AllCCS	[M-H]-	203.7	32859911
AllCCS	[M+Na-2H]-	204.7	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Budesonide	[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	3458.2	Standard polar	33892256
Budesonide	[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	3176.6	Standard non polar	33892256
Budesonide	[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	3820.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Budesonide,1TMS,isomer #1	CCCC1O[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	3559.9	Semi standard non polar	33892256
Budesonide,1TMS,isomer #2	CCCC1O[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	3486.2	Semi standard non polar	33892256
Budesonide,1TMS,isomer #3	CCCC1O[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	3524.6	Semi standard non polar	33892256
Budesonide,2TMS,isomer #1	CCCC1O[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	3475.2	Semi standard non polar	33892256
Budesonide,2TMS,isomer #2	CCCC1O[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	3503.0	Semi standard non polar	33892256
Budesonide,2TMS,isomer #3	CCCC1O[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	3425.4	Semi standard non polar	33892256
Budesonide,3TMS,isomer #1	CCCC1O[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	3392.1	Semi standard non polar	33892256
Budesonide,3TMS,isomer #1	CCCC1O[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	3417.6	Standard non polar	33892256
Budesonide,3TMS,isomer #1	CCCC1O[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	3994.0	Standard polar	33892256
Budesonide,1TBDMS,isomer #1	CCCC1O[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	3830.0	Semi standard non polar	33892256
Budesonide,1TBDMS,isomer #2	CCCC1O[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	3728.2	Semi standard non polar	33892256
Budesonide,1TBDMS,isomer #3	CCCC1O[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	3765.9	Semi standard non polar	33892256
Budesonide,2TBDMS,isomer #1	CCCC1O[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	3963.6	Semi standard non polar	33892256
Budesonide,2TBDMS,isomer #2	CCCC1O[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	3983.6	Semi standard non polar	33892256
Budesonide,2TBDMS,isomer #3	CCCC1O[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	3905.3	Semi standard non polar	33892256
Budesonide,3TBDMS,isomer #1	CCCC1O[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	4065.8	Semi standard non polar	33892256
Budesonide,3TBDMS,isomer #1	CCCC1O[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	4027.5	Standard non polar	33892256
Budesonide,3TBDMS,isomer #1	CCCC1O[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	4195.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Budesonide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001c-4894300000-6c285daea7282d4cf567	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Budesonide GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-4933080000-890afc0c9103a910c0b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Budesonide 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 - Budesonide LC-ESI-qTof , Positive-QTOF	splash10-03k9-1794300000-d4cdef973973a6b24ba4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide LC-ESI-qTof , Positive-QTOF	splash10-0002-3962000000-2dfafa7266e72ac813b0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide , positive-QTOF	splash10-03k9-1794300000-d4cdef973973a6b24ba4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide , positive-QTOF	splash10-00dj-3950000000-8e98d604876730f53851	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide 30V, Positive-QTOF	splash10-00fs-0891000000-38b43d5ecd00cbec6fe6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide 45V, Positive-QTOF	splash10-00dj-1950000000-8c6d5899595d3454e251	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide 15V, Positive-QTOF	splash10-03k9-0389600000-fdd28bb188a56acaac70	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide 45V, Positive-QTOF	splash10-00dj-1950000000-7f7f8524102f6a35a86c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide 60V, Positive-QTOF	splash10-00dj-1930000000-7796c4a76956c1f0111b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide 60V, Positive-QTOF	splash10-00dj-1930000000-ca726fff807d96ca2832	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide 75V, Positive-QTOF	splash10-0595-1920000000-23be7021aa1eb470f94b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide 75V, Positive-QTOF	splash10-0595-1920000000-02a7dc8d462c53343cfb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide 90V, Positive-QTOF	splash10-05ox-2910000000-8e83dae194f194e6f32d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Budesonide 30V, Positive-QTOF	splash10-00fs-0891000000-0c8c903b7b7d1e8370fd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 10V, Positive-QTOF	splash10-03e9-1004900000-3a78857de84dc6df6e2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 20V, Positive-QTOF	splash10-03dj-4379600000-6db2a00d0cafe17d73d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 40V, Positive-QTOF	splash10-0006-9243000000-6349406d2c0cab4e7c0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 10V, Negative-QTOF	splash10-004i-2008900000-992790772e0605c0e446	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 20V, Negative-QTOF	splash10-0bvl-3009400000-c5dcd9fa3318be6fe73d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 40V, Negative-QTOF	splash10-0a4l-5019000000-118871f3cb46ff58da50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 10V, Positive-QTOF	splash10-001i-0002900000-12d20c89e67c83084d75	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 20V, Positive-QTOF	splash10-05fr-0219100000-7fbeb112ce4270bf2a58	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 40V, Positive-QTOF	splash10-0a4i-7958000000-0a21841ab55c87890ae3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 10V, Negative-QTOF	splash10-004i-0003900000-c1b0b8beea14c20eb552	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Budesonide 20V, Negative-QTOF	splash10-056u-1019300000-e8f3944e7e08c8bc992c	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 DB01222	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01222	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01222

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4444479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Budesonide

METLIN ID

Not Available

PubChem Compound

5281004

PDB ID

Not Available

ChEBI ID

3207

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)

Download (PDF)

General References

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

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

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

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 ]
Jonsson G, Astrom A, Andersson P: Budesonide is metabolized by cytochrome P450 3A (CYP3A) enzymes in human liver. Drug Metab Dispos. 1995 Jan;23(1):137-42. [PubMed:7720517 ]

Showing metabocard for Budesonide (HMDB0015353)

MOL for HMDB0015353 (Budesonide)

3D MOL for HMDB0015353 (Budesonide)

3D SDF for HMDB0015353 (Budesonide)

3D-SDF for HMDB0015353 (Budesonide)

PDB for HMDB0015353 (Budesonide)

3D PDB for HMDB0015353 (Budesonide)

SMILES for HMDB0015353 (Budesonide)

INCHI for HMDB0015353 (Budesonide)

Structure for HMDB0015353 (Budesonide)

3D Structure for HMDB0015353 (Budesonide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References