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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:41:33 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033918

Secondary Accession Numbers

HMDB33918

Metabolite Identification

Common Name

(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one

Description

(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a significant number of articles have been published on (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one.

Structure

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

HMDB0033918
     RDKit          3D
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one
 56 59  0  0  0  0  0  0  0  0999 V2000
    4.8370   -0.5669    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.2924   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -1.5778   -1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.5811   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.7204   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    1.7135   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    2.5266    0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    0.9507    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.8226   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    0.4258   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    0.7184   -2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    0.7210   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587    1.6288   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775    1.6323    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531    2.6835    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.3343    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -0.3345    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.3001    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -1.6545   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    0.0234    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -1.1723    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.5205    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.3505    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -0.2055    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -0.3488   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5433    0.3907    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -2.3019    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.7828   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.2366   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0016   -0.9568    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 56  1  0
M  END


  Mrv0541 05061307262D          

 24 27  0  0  0  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
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  9  7  1  0  0  0  0
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 22 12  1  0  0  0  0
 23 14  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033918

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,12,15-19,22,24H,4-9,11H2,1-3H3

> <INCHI_KEY>
OVQSVMZESAVYPN-UHFFFAOYSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50230382210674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.6323388020000005

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.417885331504039

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.745468849418362

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6904690276346175

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.32589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033918
     RDKit          3D
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one
 56 59  0  0  0  0  0  0  0  0999 V2000
    4.8370   -0.5669    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.2924   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -1.5778   -1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.5811   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.7204   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    1.7135   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    2.5266    0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    0.9507    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.8226   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    0.4258   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7710   -0.3488   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5771    0.7045    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5481    0.8468    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.9568    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
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  9 10  1  0
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 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.558   4.447   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.820  -2.079   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5   13                                                       
CONECT    5    4   15                                                       
CONECT    6    8   14                                                       
CONECT    7    9   16                                                       
CONECT    8    6   20                                                       
CONECT    9    7   21                                                       
CONECT   10   13   14                                                       
CONECT   11   17   18                                                       
CONECT   12    1   17   22                                                  
CONECT   13    4   10   20                                                  
CONECT   14    6   10   23                                                  
CONECT   15    5   16   19                                                  
CONECT   16    7   15   20                                                  
CONECT   17   11   12   21                                                  
CONECT   18   11   19   24                                                  
CONECT   19   15   18   21                                                  
CONECT   20    2    8   13   16                                             
CONECT   21    3    9   17   19                                             
CONECT   22   12                                                            
CONECT   23   14                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0033918
HETATM    1  C1  UNL     1       4.837  -0.567   0.548  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.816  -1.292  -0.255  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.395  -1.578  -1.517  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.544  -0.581  -0.522  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.731   0.720  -1.272  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.860   1.713  -0.577  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.712   2.527   0.206  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.915   0.951   0.317  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.459   0.823  -0.237  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.534   0.426  -1.679  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.969   0.718  -2.137  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.904   0.721  -0.982  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.859   1.629  -0.975  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.777   1.632   0.157  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.353   2.684   0.540  1.00  0.00           O  
HETATM   16  C13 UNL     1      -5.002   0.334   0.837  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.710  -0.335   1.144  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.684  -0.300   0.067  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.684  -1.654  -0.598  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.317   0.023   0.684  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.658  -1.172   1.285  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.667  -1.521   0.707  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.622  -0.351   0.608  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.260  -0.206   1.967  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.771  -0.349  -0.048  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.201  -1.272   1.352  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.543   0.391   0.972  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.577  -2.302   0.160  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.923  -0.783  -1.760  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.986  -1.237  -1.268  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.820   0.966  -1.195  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.501   0.657  -2.348  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.341   2.420  -1.258  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.553   2.682  -0.308  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.818   1.576   1.254  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.877   1.880  -0.220  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.110   1.130  -2.247  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.220  -0.579  -1.931  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.029   1.645  -2.730  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.237  -0.112  -2.823  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.982   2.361  -1.767  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.522   0.536   1.813  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.633  -0.303   0.183  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.283   0.120   2.087  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.958  -1.391   1.463  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.244  -2.422   0.013  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.265  -1.590  -1.552  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.707  -2.077  -0.799  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.577   0.704   1.553  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.301  -2.088   1.196  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.501  -1.077   2.402  1.00  0.00           H  
HETATM   52  H28 UNL     1       0.630  -2.064  -0.259  1.00  0.00           H  
HETATM   53  H29 UNL     1       1.145  -2.265   1.414  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.415  -0.390   2.702  1.00  0.00           H  
HETATM   55  H31 UNL     1       2.548   0.847   2.185  1.00  0.00           H  
HETATM   56  H32 UNL     1       3.002  -0.957   2.213  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29
CONECT    4    5   23   30
CONECT    5    6   31   32
CONECT    6    7    8   33
CONECT    7   34
CONECT    8    9   23   35
CONECT    9   10   20   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   13   18
CONECT   13   14   41
CONECT   14   15   15   16
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   20
CONECT   19   46   47   48
CONECT   20   21   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24
CONECT   24   54   55   56
END

HMDB0033918
     RDKit          3D
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one
 56 59  0  0  0  0  0  0  0  0999 V2000
    4.8370   -0.5669    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.2924   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -1.5778   -1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.5811   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.7204   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    1.7135   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    2.5266    0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    0.9507    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.8226   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    0.4258   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    0.7184   -2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    0.7210   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587    1.6288   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775    1.6323    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531    2.6835    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.3343    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -0.3345    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.3001    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -1.6545   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    0.0234    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -1.1723    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.5205    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.3505    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -0.2055    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   -0.3488   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009   -1.2724    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    0.3907    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -2.3019    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.7828   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.2366   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203    0.9658   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.6565   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    2.4196   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    2.6819   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    1.5764    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.8799   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102    1.1299   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -0.5788   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    1.6447   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.1123   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    2.3611   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5220    0.5358    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332   -0.3033    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    0.1200    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577   -1.3912    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -2.4220    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -1.5899   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -2.0767   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    0.7045    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -2.0884    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.0770    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -2.0640   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -2.2653    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.3905    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    0.8468    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.9568    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  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  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  4  1  0
 23  8  1  0
 20  9  1  0
 18 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(15a,20R)-15,20-Dihydroxypregn-4-en-3-one	Generator
(15Α,20R)-15,20-dihydroxypregn-4-en-3-one	Generator

Chemical Formula

C₂₁H₃₂O₃

Average Molecular Weight

332.477

Monoisotopic Molecular Weight

332.23514489

IUPAC Name

12-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

12-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC(O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C21H32O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,12,15-19,22,24H,4-9,11H2,1-3H3

InChI Key

OVQSVMZESAVYPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-hydroxysteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
15-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Secondary alcohol
Cyclic ketone
Ketone
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033918)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0033918)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033918)

Source

Endogenous

Endogenous (HMDB: HMDB0033918)

Plant

Plant (HMDB: HMDB0033918)

Animal

Animal (HMDB: HMDB0033918)

Exogenous

Food

Food (HMDB: HMDB0033918)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0033918)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033918)

Molecular messenger

Signaling molecule (HMDB: HMDB0033918)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033918)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	132 - 134 °C	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	0.058 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.63	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.33 m³·mol⁻¹	ChemAxon
Polarizability	38.5 Å³	ChemAxon
Number of Rings	4	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]+	177.812	31661259
DarkChem	[M-H]-	171.268	31661259
DeepCCS	[M-2H]-	208.68	30932474
DeepCCS	[M+Na]+	183.908	30932474
AllCCS	[M+H]+	185.5	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.33 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2958 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.07 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2571.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	234.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.7 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	288.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	546.2 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	603.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1041.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	464.7 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	1413.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	277.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	363.3 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	16.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one	CC(O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3866.6	Standard polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one	CC(O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	2788.5	Standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one	CC(O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3092.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,1TMS,isomer #1	CC(O[Si](C)(C)C)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3095.9	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,1TMS,isomer #2	CC(O)C1CC(O[Si](C)(C)C)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3107.5	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,1TMS,isomer #3	CC(O)C1CC(O)C2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3010.7	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,2TMS,isomer #1	CC(O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3121.3	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,2TMS,isomer #2	CC(O[Si](C)(C)C)C1CC(O)C2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3040.8	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,2TMS,isomer #3	CC(O)C1CC(O[Si](C)(C)C)C2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3038.3	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,3TMS,isomer #1	CC(O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	2958.8	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,3TMS,isomer #1	CC(O[Si](C)(C)C)C1CC(O[Si](C)(C)C)C2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3044.7	Standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3345.6	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,1TBDMS,isomer #2	CC(O)C1CC(O[Si](C)(C)C(C)(C)C)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3351.1	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,1TBDMS,isomer #3	CC(O)C1CC(O)C2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3250.5	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1CC(O[Si](C)(C)C(C)(C)C)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	3591.6	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1CC(O)C2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3512.8	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,2TBDMS,isomer #3	CC(O)C1CC(O[Si](C)(C)C(C)(C)C)C2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3494.3	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1CC(O[Si](C)(C)C(C)(C)C)C2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3640.1	Semi standard non polar	33892256
(15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1CC(O[Si](C)(C)C(C)(C)C)C2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3772.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-029i-1294000000-d185512dbebaeae952b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one GC-MS (2 TMS) - 70eV, Positive	splash10-03di-2313900000-042cfa6697a1fafeb411	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 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 - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 10V, Positive-QTOF	splash10-0159-0049000000-0000572e3f131251db72	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 20V, Positive-QTOF	splash10-014j-0395000000-7da40c110392df0b64a7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 40V, Positive-QTOF	splash10-052e-0590000000-59e4a8cb610ccc6a32e3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 10V, Negative-QTOF	splash10-001i-0019000000-6d2b33cd4b067c542e7b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 20V, Negative-QTOF	splash10-01q9-0039000000-b643883f66448c0437df	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 40V, Negative-QTOF	splash10-00ku-1093000000-b5f5bf155b27d5da4708	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 10V, Negative-QTOF	splash10-001i-0019000000-3d48d03153e0762a8c96	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 20V, Negative-QTOF	splash10-01q9-0039000000-1cd6b61e4a1bd813ceeb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 40V, Negative-QTOF	splash10-00kr-0092000000-bd0dac4511ff5245c7dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 10V, Positive-QTOF	splash10-00lr-0019000000-daab8fa283d37b415de2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 20V, Positive-QTOF	splash10-00ls-0294000000-731ffa1f37611a7ffb07	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one 40V, Positive-QTOF	splash10-052f-3940000000-4ade5231e4baac5e0ac7	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB012116

KNApSAcK ID

Not Available

Chemspider ID

9920329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77963611

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one (HMDB0033918)

MOL for HMDB0033918 ((15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one)

3D MOL for HMDB0033918 ((15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one)

3D SDF for HMDB0033918 ((15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one)

3D-SDF for HMDB0033918 ((15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one)

PDB for HMDB0033918 ((15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one)

3D PDB for HMDB0033918 ((15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one)

SMILES for HMDB0033918 ((15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one)

INCHI for HMDB0033918 ((15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one)

Structure for HMDB0033918 ((15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one)

3D Structure for HMDB0033918 ((15alpha,20R)-15,20-Dihydroxypregn-4-en-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra