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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:18:52 UTC

Update Date

2021-09-14 15:45:37 UTC

HMDB ID

HMDB0061106

Secondary Accession Numbers

HMDB61106

Metabolite Identification

Common Name

6beta-hydroxybudesonide

Description

6β-hydroxybudesonide is a metabolite of budesonide. Budesonide is a glucocorticoid steroid for the treatment of asthma and non-infectious rhinitis (including hay fever and other allergies), and for treatment and prevention of nasal polyposis. In addition, it is used for Crohn's disease. (Wikipedia)

Structure

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


  Mrv0541 07091309182D          

 32 36  0  0  0  0            999 V2000
   -2.7606    3.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    3.3142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8083    1.0475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1452    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    1.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4997    1.6214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3213    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5412    0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    2.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    4.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21  5  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  1  0  0  0
 23  7  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24  3  1  1  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  1  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  2  0  0  0  0
 17 28  1  1  0  0  0
 18 29  1  1  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 21  1  0  0  0  0
 32 25  1  0  0  0  0
M  END

HMDB0061106
     RDKit          3D
6beta-hydroxybudesonide
 66 70  0  0  0  0  0  0  0  0999 V2000
    4.1433    2.1315   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.1946   -2.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.0622   -2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -0.8836   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.9378   -1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -1.5184   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.2885   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.3599    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -0.9274    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.5032   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.1892   -0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4004   -1.7128    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453    0.3248   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002    0.8896   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    2.3379   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    2.9025   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    3.0712   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    2.4941    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    1.0586    0.6709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9069    0.6926    2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.5662    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.1803   -0.1956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1287    2.5576   -0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    1.0039    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -0.2986    1.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1439    0.0155    2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -1.0267    0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6068   -2.0083    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -2.8638    1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -2.2295    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -1.3996    1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -0.1787   -0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    2.5821   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    1.6228   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.9950   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    0.8330   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    1.8043   -3.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.4028   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -0.5464   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -1.2528   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.6757   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -2.3747   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -3.3125    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.9961    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -1.3293    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -2.6317   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -1.1167   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -1.6273   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -2.6137    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    0.2416   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    4.1856   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    3.1663    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    0.2588    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.0078    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    1.5911    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.8500    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    0.7727   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    2.9294   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    1.8667    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    1.2081   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -0.6842    3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.0305    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.1135    2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -3.2742    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -2.2953    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -1.8730    1.1875 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  1
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 22 23  1  0
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 24 25  1  0
 25 26  1  1
 25 27  1  0
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 28 30  1  0
 30 31  1  0
 27 32  1  0
 32  4  1  0
 27  6  1  0
 25  8  1  0
 21  9  1  0
 19 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  0
 14 50  1  0
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 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  6
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 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
M  END


  Mrv0541 07091309182D          

 32 36  0  0  0  0            999 V2000
   -2.7606    3.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    3.3142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8083    1.0475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1452    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    1.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4997    1.6214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3213    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5412    0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    2.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    4.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
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 20 10  1  0  0  0  0
 21  5  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  1  0  0  0
 23  7  1  0  0  0  0
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 24  3  1  1  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  1  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  2  0  0  0  0
 17 28  1  1  0  0  0
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 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 21  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061106

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-4-5-21-31-20-10-15-14-9-17(28)16-8-13(27)6-7-23(16,2)22(14)18(29)11-24(15,3)25(20,32-21)19(30)12-26/h6-8,14-15,17-18,20-22,26,28-29H,4-5,9-12H2,1-3H3/t14?,15?,17-,18+,20?,21?,22?,23+,24+,25-/m1/s1

> <INCHI_KEY>
JBVVDXJXIDYDMF-QNOBRMIYSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.5333

> <EXACT_MASS>
446.230453442

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.95735070561388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S,9S,11S,13R,19R)-11,19-dihydroxy-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>
1.40

> <JCHEM_LOGP>
1.5030789333333332

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.447487215438649

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.677999045664507

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8515319675339965

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
117.62529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9S,11S,13R,19R)-11,19-dihydroxy-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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061106
     RDKit          3D
6beta-hydroxybudesonide
 66 70  0  0  0  0  0  0  0  0999 V2000
    4.1433    2.1315   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.1946   -2.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.0622   -2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -0.8836   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.9378   -1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -1.5184   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.2885   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.3599    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -0.9274    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.5032   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.1892   -0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4004   -1.7128    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453    0.3248   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002    0.8896   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    2.3379   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    2.9025   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    3.0712   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    2.4941    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    1.0586    0.6709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9069    0.6926    2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.5662    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.1803   -0.1956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1287    2.5576   -0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    1.0039    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -0.2986    1.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1439    0.0155    2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -1.0267    0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6068   -2.0083    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -2.8638    1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -2.2295    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -1.3996    1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -0.1787   -0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    2.5821   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    1.6228   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.9950   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    0.8330   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    1.8043   -3.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.4028   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -0.5464   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -1.2528   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.6757   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -2.3747   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -3.3125    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.9961    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -1.3293    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -2.6317   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -1.1167   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -1.6273   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -2.6137    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    0.2416   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    4.1856   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    3.1663    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    0.2588    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.0078    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    1.5911    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.8500    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    0.7727   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    2.9294   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    1.8667    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    1.2081   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -0.6842    3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.0305    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.1135    2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -3.2742    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -2.2953    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -1.8730    1.1875 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  1
 28 29  2  0
 28 30  1  0
 30 31  1  0
 27 32  1  0
 32  4  1  0
 27  6  1  0
 25  8  1  0
 21  9  1  0
 19 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  0
 14 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  6
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -5.153   5.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.906   2.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.621   1.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.621   4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.584   3.097   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.967   2.464   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.437   2.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.674   5.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.700   6.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.401   5.461   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.845   1.786   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.410   0.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.586   3.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.082   4.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.551   4.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.143   4.946   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.231   6.187   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.375   1.955   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.271   1.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.928   4.683   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.079   3.425   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.994   3.366   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.525   3.535   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.933   3.027   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.600   3.179   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.877   1.105   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.117   4.044   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.849   7.597   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.288   0.715   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.980   0.776   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.461   4.836   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.929   2.401   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    1    5                                                       
CONECT    5    4   21                                                       
CONECT    6    7   13                                                       
CONECT    7    6   23                                                       
CONECT    8   13   16                                                       
CONECT    9   14   17                                                       
CONECT   10   15   20                                                       
CONECT   11   18   24                                                       
CONECT   12   19   26                                                       
CONECT   13    6    8   27                                                  
CONECT   14    9   15   22                                                  
CONECT   15   10   14   24                                                  
CONECT   16    8   17   23                                                  
CONECT   17    9   16   28                                                  
CONECT   18   11   22   29                                                  
CONECT   19   12   25   30                                                  
CONECT   20   10   25   31                                                  
CONECT   21    5   31   32                                                  
CONECT   22   14   18   23                                                  
CONECT   23    2    7   16   22                                             
CONECT   24    3   11   15   25                                             
CONECT   25   19   20   24   32                                             
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20   21                                                       
CONECT   32   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0061106
HETATM    1  C1  UNL     1       4.143   2.131  -1.216  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.309   1.195  -2.351  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.364   0.062  -2.453  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.363  -0.884  -1.285  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.434  -1.938  -1.500  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.381  -1.518  -0.827  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.282  -2.288  -0.289  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.200  -1.360   0.829  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.623  -0.927   0.698  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.337  -1.503  -0.491  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.845  -1.189  -0.370  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.400  -1.713   0.768  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.945   0.325  -0.348  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.700   0.890  -1.237  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.869   2.338  -1.324  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.596   2.902  -2.175  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.107   3.071  -0.319  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.352   2.494   0.575  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.195   1.059   0.671  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.907   0.693   2.014  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.775   0.566   0.779  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.840   1.180  -0.196  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.129   2.558  -0.286  1.00  0.00           O  
HETATM   24  C20 UNL     1       0.569   1.004   0.321  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.826  -0.299   1.013  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.144   0.015   2.464  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.043  -1.027   0.445  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.607  -2.008   1.323  1.00  0.00           C  
HETATM   29  O5  UNL     1       1.869  -2.864   1.815  1.00  0.00           O  
HETATM   30  C25 UNL     1       3.981  -2.229   1.801  1.00  0.00           C  
HETATM   31  O6  UNL     1       4.970  -1.400   1.459  1.00  0.00           O  
HETATM   32  O7  UNL     1       2.950  -0.179  -0.157  1.00  0.00           O  
HETATM   33  H1  UNL     1       3.162   2.582  -1.107  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.399   1.623  -0.257  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.865   2.995  -1.261  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.357   0.833  -2.410  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.183   1.804  -3.295  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.321   0.403  -2.613  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.678  -0.546  -3.346  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.375  -1.253  -1.166  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.950  -0.676  -1.413  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.486  -2.375  -1.114  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.472  -3.312   0.039  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.171  -1.996   1.765  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.224  -1.329   1.577  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.347  -2.632  -0.419  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.027  -1.117  -1.458  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.310  -1.627  -1.260  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.797  -2.614   0.655  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.244   0.242  -1.968  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.160   4.186  -0.299  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.807   3.166   1.294  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.885   0.259   1.852  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.268  -0.008   2.563  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.000   1.591   2.659  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.431   0.850   1.805  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.993   0.773  -1.205  1.00  0.00           H  
HETATM   58  H26 UNL     1      -0.848   2.929  -1.160  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.727   1.867   1.006  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.326   1.208  -0.497  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.691  -0.684   3.168  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.787   1.031   2.752  1.00  0.00           H  
HETATM   63  H31 UNL     1       2.259   0.113   2.590  1.00  0.00           H  
HETATM   64  H32 UNL     1       4.265  -3.274   1.483  1.00  0.00           H  
HETATM   65  H33 UNL     1       3.968  -2.295   2.932  1.00  0.00           H  
HETATM   66  H34 UNL     1       5.797  -1.873   1.187  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   32   40
CONECT    5    6
CONECT    6    7   27   41
CONECT    7    8   42   43
CONECT    8    9   25   44
CONECT    9   10   21   45
CONECT   10   11   46   47
CONECT   11   12   13   48
CONECT   12   49
CONECT   13   14   14   19
CONECT   14   15   50
CONECT   15   16   16   17
CONECT   17   18   18   51
CONECT   18   19   52
CONECT   19   20   21
CONECT   20   53   54   55
CONECT   21   22   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   59   60
CONECT   25   26   27
CONECT   26   61   62   63
CONECT   27   28   32
CONECT   28   29   29   30
CONECT   30   31   64   65
CONECT   31   66
END

HMDB0061106
     RDKit          3D
6beta-hydroxybudesonide
 66 70  0  0  0  0  0  0  0  0999 V2000
    4.1433    2.1315   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.1946   -2.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.0622   -2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -0.8836   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.9378   -1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -1.5184   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.2885   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.3599    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -0.9274    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.5032   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.1892   -0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4004   -1.7128    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453    0.3248   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002    0.8896   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    2.3379   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    2.9025   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    3.0712   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    2.4941    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    1.0586    0.6709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9069    0.6926    2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.5662    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.1803   -0.1956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1287    2.5576   -0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    1.0039    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -0.2986    1.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1439    0.0155    2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -1.0267    0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6068   -2.0083    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -2.8638    1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -2.2295    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -1.3996    1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -0.1787   -0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    2.5821   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    1.6228   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.9950   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    0.8330   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    1.8043   -3.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    0.4028   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -0.5464   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -1.2528   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.6757   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -2.3747   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -3.3125    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.9961    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -1.3293    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -2.6317   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -1.1167   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -1.6273   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -2.6137    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    0.2416   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    4.1856   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    3.1663    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    0.2588    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.0078    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996    1.5911    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.8500    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    0.7727   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    2.9294   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    1.8667    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    1.2081   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -0.6842    3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    1.0305    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.1135    2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -3.2742    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -2.2953    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -1.8730    1.1875 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  1
 28 29  2  0
 28 30  1  0
 30 31  1  0
 27 32  1  0
 32  4  1  0
 27  6  1  0
 25  8  1  0
 21  9  1  0
 19 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  0
 14 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  6
 23 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6b-Hydroxybudesonide	Generator
6Β-hydroxybudesonide	Generator

Chemical Formula

C₂₅H₃₄O₇

Average Molecular Weight

446.5333

Monoisotopic Molecular Weight

446.230453442

IUPAC Name

(8S,9S,11S,13R,19R)-11,19-dihydroxy-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

(8S,9S,11S,13R,19R)-11,19-dihydroxy-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

CAS Registry Number

Not Available

SMILES

CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

InChI Identifier

InChI=1S/C25H34O7/c1-4-5-21-31-20-10-15-14-9-17(28)16-8-13(27)6-7-23(16,2)22(14)18(29)11-24(15,3)25(20,32-21)19(30)12-26/h6-8,14-15,17-18,20-22,26,28-29H,4-5,9-12H2,1-3H3/t14?,15?,17-,18+,20?,21?,22?,23+,24+,25-/m1/s1

InChI Key

JBVVDXJXIDYDMF-QNOBRMIYSA-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
6-hydroxysteroid
Oxosteroid
Delta-1,4-steroid
Meta-dioxolane
Cyclic alcohol
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061106)

Organ

Kidney (HMDB: HMDB0061106)
Liver (HMDB: HMDB0061106)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061106)

Cellular substructure

Cytoplasm (HMDB: HMDB0061106)

Source

Endogenous

Endogenous (HMDB: HMDB0061106)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.5	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.63 m³·mol⁻¹	ChemAxon
Polarizability	46.96 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]+	200.078	31661259
DarkChem	[M-H]-	200.081	31661259
DeepCCS	[M+H]+	213.423	30932474
DeepCCS	[M-H]-	211.3	30932474
DeepCCS	[M-2H]-	244.54	30932474
DeepCCS	[M+Na]+	219.696	30932474
AllCCS	[M+H]+	207.8	32859911
AllCCS	[M+H-H2O]+	205.7	32859911
AllCCS	[M+NH4]+	209.6	32859911
AllCCS	[M+Na]+	210.1	32859911
AllCCS	[M-H]-	206.4	32859911
AllCCS	[M+Na-2H]-	207.4	32859911
AllCCS	[M+HCOO]-	208.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.15 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.13 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3857 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2840.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	140.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	580.4 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	552.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1088.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	486.7 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	1661.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	423.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	272.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	200.3 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	10.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6beta-hydroxybudesonide	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	3468.6	Standard polar	33892256
6beta-hydroxybudesonide	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	3120.8	Standard non polar	33892256
6beta-hydroxybudesonide	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	3725.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6beta-hydroxybudesonide,1TMS,isomer #1	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	3584.2	Semi standard non polar	33892256
6beta-hydroxybudesonide,1TMS,isomer #2	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=O)CO)O1	3557.6	Semi standard non polar	33892256
6beta-hydroxybudesonide,1TMS,isomer #3	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO[Si](C)(C)C)O1	3652.5	Semi standard non polar	33892256
6beta-hydroxybudesonide,1TMS,isomer #4	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=CO)O[Si](C)(C)C)O1	3620.7	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TMS,isomer #1	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=O)CO)O1	3454.6	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TMS,isomer #2	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO[Si](C)(C)C)O1	3551.4	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TMS,isomer #3	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=CO)O[Si](C)(C)C)O1	3509.5	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TMS,isomer #4	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=O)CO[Si](C)(C)C)O1	3513.4	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TMS,isomer #5	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=CO)O[Si](C)(C)C)O1	3474.2	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TMS,isomer #6	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3588.4	Semi standard non polar	33892256
6beta-hydroxybudesonide,3TMS,isomer #1	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=O)CO[Si](C)(C)C)O1	3442.3	Semi standard non polar	33892256
6beta-hydroxybudesonide,3TMS,isomer #2	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=CO)O[Si](C)(C)C)O1	3406.0	Semi standard non polar	33892256
6beta-hydroxybudesonide,3TMS,isomer #3	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3470.5	Semi standard non polar	33892256
6beta-hydroxybudesonide,3TMS,isomer #4	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[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	3428.2	Semi standard non polar	33892256
6beta-hydroxybudesonide,4TMS,isomer #1	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[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	3372.6	Semi standard non polar	33892256
6beta-hydroxybudesonide,4TMS,isomer #1	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O[Si](C)(C)C)C[C@]3(C)[C@]2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3553.7	Standard non polar	33892256
6beta-hydroxybudesonide,4TMS,isomer #1	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[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	4107.2	Standard polar	33892256
6beta-hydroxybudesonide,1TBDMS,isomer #1	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C(C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	3808.4	Semi standard non polar	33892256
6beta-hydroxybudesonide,1TBDMS,isomer #2	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]3(C)[C@]2(C(=O)CO)O1	3791.7	Semi standard non polar	33892256
6beta-hydroxybudesonide,1TBDMS,isomer #3	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO[Si](C)(C)C(C)(C)C)O1	3897.3	Semi standard non polar	33892256
6beta-hydroxybudesonide,1TBDMS,isomer #4	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3843.9	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TBDMS,isomer #1	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C(C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]3(C)[C@]2(C(=O)CO)O1	3922.8	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TBDMS,isomer #2	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C(C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO[Si](C)(C)C(C)(C)C)O1	4024.0	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TBDMS,isomer #3	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C(C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@]2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3949.3	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TBDMS,isomer #4	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[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	3991.5	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TBDMS,isomer #5	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[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	3923.8	Semi standard non polar	33892256
6beta-hydroxybudesonide,2TBDMS,isomer #6	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[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	4051.8	Semi standard non polar	33892256
6beta-hydroxybudesonide,3TBDMS,isomer #1	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C(C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[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	4118.5	Semi standard non polar	33892256
6beta-hydroxybudesonide,3TBDMS,isomer #2	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C(C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[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	4063.5	Semi standard non polar	33892256
6beta-hydroxybudesonide,3TBDMS,isomer #3	CCCC1OC2CC3C4C[C@@H](O[Si](C)(C)C(C)(C)C)C5=CC(=O)C=C[C@]5(C)C4[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	4148.0	Semi standard non polar	33892256
6beta-hydroxybudesonide,3TBDMS,isomer #4	CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[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	4114.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-hydroxybudesonide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1940400000-e034a283d142e57d7bbf	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-hydroxybudesonide GC-MS (3 TMS) - 70eV, Positive	splash10-000t-2420369000-d70981cfbf30d7e5c1c8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-hydroxybudesonide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6beta-hydroxybudesonide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 10V, Positive-QTOF	splash10-01t9-0001900000-fc18dfdc14a7517d4aa2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 20V, Positive-QTOF	splash10-08i0-2034900000-0cf7b143aafb7b1b776f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 40V, Positive-QTOF	splash10-0a4l-9147100000-bd399aa4076ea88d9c9d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 10V, Negative-QTOF	splash10-0002-1004900000-e8fbbf52952c83c73459	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 20V, Negative-QTOF	splash10-056s-3009700000-94c3200a5ea123edc697	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 40V, Negative-QTOF	splash10-0avu-5019000000-fa40d4cc601360d6a1b6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 10V, Positive-QTOF	splash10-0002-0001900000-23b08540812aeb0a39c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 20V, Positive-QTOF	splash10-0a4i-0119300000-a4a54e9634f6e125aa5b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 40V, Positive-QTOF	splash10-004i-1980100000-bc8cd310b2cb3113e987	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 10V, Negative-QTOF	splash10-0002-0000900000-6b791fbfcbe73e12d3e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 20V, Negative-QTOF	splash10-0002-1004900000-3a29af8bd45f8a0ad696	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6beta-hydroxybudesonide 40V, Negative-QTOF	splash10-0a4i-9361100000-fc3ebbfcfe280af41ae8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770031

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 6beta-hydroxybudesonide (HMDB0061106)

MOL for HMDB0061106 (6beta-hydroxybudesonide)

3D MOL for HMDB0061106 (6beta-hydroxybudesonide)

3D SDF for HMDB0061106 (6beta-hydroxybudesonide)

3D-SDF for HMDB0061106 (6beta-hydroxybudesonide)

PDB for HMDB0061106 (6beta-hydroxybudesonide)

3D PDB for HMDB0061106 (6beta-hydroxybudesonide)

SMILES for HMDB0061106 (6beta-hydroxybudesonide)

INCHI for HMDB0061106 (6beta-hydroxybudesonide)

Structure for HMDB0061106 (6beta-hydroxybudesonide)

3D Structure for HMDB0061106 (6beta-hydroxybudesonide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra