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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:09 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033168

Secondary Accession Numbers

HMDB33168

Metabolite Identification

Common Name

(15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside]

Description

(15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside].

Structure

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


  Mrv0541 05061306572D          

 49 54  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732    5.8644    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
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    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
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 33  1  0  0  0  0
M  END

HMDB0033168
     RDKit          3D
(15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside]
103108  0  0  0  0  0  0  0  0999 V2000
    5.4776    3.4076    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306572D          

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M  END
> <DATABASE_ID>
HMDB0033168

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3

> <INCHI_KEY>
UXRVDKWULKVYPG-UHFFFAOYSA-N

> <FORMULA>
C35H54O14

> <MOLECULAR_WEIGHT>
698.7949

> <EXACT_MASS>
698.351356436

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
73.32540097942001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.4682070790000007

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.487298693879257

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94027358264928

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8383592839526983

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999992

> <JCHEM_REFRACTIVITY>
169.30400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033168
     RDKit          3D
(15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside]
103108  0  0  0  0  0  0  0  0999 V2000
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    0.8445   -2.4902    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -3.1791   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.6170    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -3.1317    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -1.8807   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -2.2048   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5226    1.2994   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    0.8245    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3187    0.1440   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5730   -1.3546   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    0.8110    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    1.8582    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.5794    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -0.2200    4.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -2.1419    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -3.8346    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  1  0
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 49103  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       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.883  10.947   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.540   4.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.277   8.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.829   9.731   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.960   5.825   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.858   6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.905   7.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.325   8.467   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.964   5.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.799   8.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.383   6.457   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.854   7.462   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.066   4.188   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.354   9.942   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.820  -2.079   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.430   6.830   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.270   9.683   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.489   4.820   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.219  10.104   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.599   2.388   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.248   8.305   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.452   2.809   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.434   6.035   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.088   5.452   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.328   7.673   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5    6   17                                                       
CONECT    6    5   19                                                       
CONECT    7    9   18                                                       
CONECT    8   10   20                                                       
CONECT    9    7   34                                                       
CONECT   10    8   35                                                       
CONECT   11   17   18                                                       
CONECT   12   21   22                                                       
CONECT   13   23   36                                                       
CONECT   14   24   45                                                       
CONECT   15    1   21   46                                                  
CONECT   16    2   37   45                                                  
CONECT   17    5   11   34                                                  
CONECT   18    7   11   38                                                  
CONECT   19    6   20   25                                                  
CONECT   20    8   19   34                                                  
CONECT   21   12   15   35                                                  
CONECT   22   12   25   39                                                  
CONECT   23   13   26   47                                                  
CONECT   24   14   31   48                                                  
CONECT   25   19   22   35                                                  
CONECT   26   23   27   40                                                  
CONECT   27   26   29   41                                                  
CONECT   28   30   31   42                                                  
CONECT   29   27   33   43                                                  
CONECT   30   28   32   44                                                  
CONECT   31   24   28   49                                                  
CONECT   32   30   46   48                                                  
CONECT   33   29   47   49                                                  
CONECT   34    3    9   17   20                                             
CONECT   35    4   10   21   25                                             
CONECT   36   13                                                            
CONECT   37   16                                                            
CONECT   38   18                                                            
CONECT   39   22                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   14   16                                                       
CONECT   46   15   32                                                       
CONECT   47   23   33                                                       
CONECT   48   24   32                                                       
CONECT   49   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

COMPND    HMDB0033168
HETATM    1  C1  UNL     1       5.478   3.408   0.349  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.633   2.566  -0.543  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.401   2.860  -0.630  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.119   1.498  -1.270  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.344   0.691  -2.116  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.289  -0.002  -1.359  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.427  -0.747  -2.217  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.290  -0.995  -1.423  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.169  -1.207  -2.169  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.861  -0.303  -2.110  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.035   0.459  -3.411  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.093  -0.975  -1.650  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.849  -1.565  -0.270  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.202  -1.616   0.425  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.121  -0.890   1.573  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.129  -1.167  -0.628  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.453  -0.650  -0.238  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.993  -1.501   0.919  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.411  -1.166   1.220  1.00  0.00           C  
HETATM   20  C15 UNL     1      -7.707   0.300   1.031  1.00  0.00           C  
HETATM   21  C16 UNL     1      -8.982   0.638   0.861  1.00  0.00           C  
HETATM   22  C17 UNL     1      -9.291   2.050   0.682  1.00  0.00           C  
HETATM   23  O6  UNL     1     -10.282   2.420   0.051  1.00  0.00           O  
HETATM   24  C18 UNL     1      -8.290   2.972   1.337  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.978   2.650   0.687  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.568   1.229   1.055  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.984   1.293   2.429  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.565   0.796  -0.008  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.292   1.551   0.209  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.094   1.049  -0.504  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.293  -0.117  -1.390  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.061   0.167  -2.658  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.667  -2.036  -0.430  1.00  0.00           C  
HETATM   34  O7  UNL     1       2.478  -3.048  -1.007  1.00  0.00           O  
HETATM   35  C28 UNL     1       2.645  -1.391   0.589  1.00  0.00           C  
HETATM   36  O8  UNL     1       3.098  -2.499   1.296  1.00  0.00           O  
HETATM   37  C29 UNL     1       3.799  -0.910  -0.287  1.00  0.00           C  
HETATM   38  O9  UNL     1       4.899  -0.463   0.335  1.00  0.00           O  
HETATM   39  C30 UNL     1       6.011  -1.295   0.249  1.00  0.00           C  
HETATM   40  O10 UNL     1       7.020  -0.702  -0.413  1.00  0.00           O  
HETATM   41  C31 UNL     1       7.743   0.251   0.232  1.00  0.00           C  
HETATM   42  C32 UNL     1       9.210   0.037  -0.173  1.00  0.00           C  
HETATM   43  O11 UNL     1       9.618  -1.228   0.187  1.00  0.00           O  
HETATM   44  C33 UNL     1       7.571   0.278   1.712  1.00  0.00           C  
HETATM   45  O12 UNL     1       8.670   0.950   2.251  1.00  0.00           O  
HETATM   46  C34 UNL     1       7.483  -1.097   2.266  1.00  0.00           C  
HETATM   47  O13 UNL     1       7.256  -1.096   3.655  1.00  0.00           O  
HETATM   48  C35 UNL     1       6.446  -1.904   1.545  1.00  0.00           C  
HETATM   49  O14 UNL     1       7.041  -3.165   1.267  1.00  0.00           O  
HETATM   50  H1  UNL     1       5.504   2.906   1.337  1.00  0.00           H  
HETATM   51  H2  UNL     1       6.522   3.471  -0.018  1.00  0.00           H  
HETATM   52  H3  UNL     1       5.053   4.444   0.413  1.00  0.00           H  
HETATM   53  H4  UNL     1       4.987  -0.014  -2.699  1.00  0.00           H  
HETATM   54  H5  UNL     1       3.839   1.407  -2.835  1.00  0.00           H  
HETATM   55  H6  UNL     1       2.608   0.723  -0.877  1.00  0.00           H  
HETATM   56  H7  UNL     1       1.118  -0.049  -0.863  1.00  0.00           H  
HETATM   57  H8  UNL     1      -0.573   0.474  -1.379  1.00  0.00           H  
HETATM   58  H9  UNL     1      -1.317  -0.162  -4.251  1.00  0.00           H  
HETATM   59  H10 UNL     1      -1.822   1.213  -3.245  1.00  0.00           H  
HETATM   60  H11 UNL     1      -0.088   1.028  -3.551  1.00  0.00           H  
HETATM   61  H12 UNL     1      -2.457  -1.772  -2.342  1.00  0.00           H  
HETATM   62  H13 UNL     1      -1.099  -0.981   0.297  1.00  0.00           H  
HETATM   63  H14 UNL     1      -1.463  -2.604  -0.347  1.00  0.00           H  
HETATM   64  H15 UNL     1      -3.413  -2.681   0.735  1.00  0.00           H  
HETATM   65  H16 UNL     1      -2.767  -1.422   2.313  1.00  0.00           H  
HETATM   66  H17 UNL     1      -4.207  -2.017  -1.373  1.00  0.00           H  
HETATM   67  H18 UNL     1      -6.165  -0.968  -1.069  1.00  0.00           H  
HETATM   68  H19 UNL     1      -5.998  -2.556   0.501  1.00  0.00           H  
HETATM   69  H20 UNL     1      -5.332  -1.564   1.775  1.00  0.00           H  
HETATM   70  H21 UNL     1      -7.628  -1.366   2.309  1.00  0.00           H  
HETATM   71  H22 UNL     1      -8.110  -1.753   0.591  1.00  0.00           H  
HETATM   72  H23 UNL     1      -9.722  -0.129   0.858  1.00  0.00           H  
HETATM   73  H24 UNL     1      -8.328   2.757   2.419  1.00  0.00           H  
HETATM   74  H25 UNL     1      -8.593   4.029   1.198  1.00  0.00           H  
HETATM   75  H26 UNL     1      -7.123   2.748  -0.414  1.00  0.00           H  
HETATM   76  H27 UNL     1      -6.219   3.361   1.062  1.00  0.00           H  
HETATM   77  H28 UNL     1      -6.814   1.055   3.154  1.00  0.00           H  
HETATM   78  H29 UNL     1      -5.668   2.329   2.696  1.00  0.00           H  
HETATM   79  H30 UNL     1      -5.159   0.638   2.657  1.00  0.00           H  
HETATM   80  H31 UNL     1      -6.009   1.244  -0.954  1.00  0.00           H  
HETATM   81  H32 UNL     1      -4.451   2.624  -0.120  1.00  0.00           H  
HETATM   82  H33 UNL     1      -4.057   1.664   1.289  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.611   1.857  -1.119  1.00  0.00           H  
HETATM   84  H35 UNL     1      -2.264   0.785   0.218  1.00  0.00           H  
HETATM   85  H36 UNL     1      -5.104  -0.249  -2.634  1.00  0.00           H  
HETATM   86  H37 UNL     1      -3.578  -0.382  -3.505  1.00  0.00           H  
HETATM   87  H38 UNL     1      -4.183   1.236  -2.864  1.00  0.00           H  
HETATM   88  H39 UNL     1       0.845  -2.490   0.140  1.00  0.00           H  
HETATM   89  H40 UNL     1       2.133  -3.179  -1.932  1.00  0.00           H  
HETATM   90  H41 UNL     1       2.174  -0.617   1.179  1.00  0.00           H  
HETATM   91  H42 UNL     1       3.479  -3.132   0.636  1.00  0.00           H  
HETATM   92  H43 UNL     1       4.108  -1.881  -0.813  1.00  0.00           H  
HETATM   93  H44 UNL     1       5.732  -2.205  -0.391  1.00  0.00           H  
HETATM   94  H45 UNL     1       7.523   1.299  -0.161  1.00  0.00           H  
HETATM   95  H46 UNL     1       9.806   0.824   0.359  1.00  0.00           H  
HETATM   96  H47 UNL     1       9.319   0.144  -1.269  1.00  0.00           H  
HETATM   97  H48 UNL     1      10.573  -1.355  -0.017  1.00  0.00           H  
HETATM   98  H49 UNL     1       6.612   0.811   1.978  1.00  0.00           H  
HETATM   99  H50 UNL     1       8.717   1.858   1.892  1.00  0.00           H  
HETATM  100  H51 UNL     1       8.479  -1.579   2.137  1.00  0.00           H  
HETATM  101  H52 UNL     1       7.555  -0.220   4.003  1.00  0.00           H  
HETATM  102  H53 UNL     1       5.578  -2.142   2.213  1.00  0.00           H  
HETATM  103  H54 UNL     1       6.785  -3.835   1.951  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   53   54
CONECT    6    7   37   55
CONECT    7    8
CONECT    8    9   33   56
CONECT    9   10
CONECT   10   11   12   57
CONECT   11   58   59   60
CONECT   12   13   31   61
CONECT   13   14   62   63
CONECT   14   15   16   64
CONECT   15   65
CONECT   16   17   31   66
CONECT   17   18   28   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   21   26
CONECT   21   22   72
CONECT   22   23   23   24
CONECT   24   25   73   74
CONECT   25   26   75   76
CONECT   26   27   28
CONECT   27   77   78   79
CONECT   28   29   80
CONECT   29   30   81   82
CONECT   30   31   83   84
CONECT   31   32
CONECT   32   85   86   87
CONECT   33   34   35   88
CONECT   34   89
CONECT   35   36   37   90
CONECT   36   91
CONECT   37   38   92
CONECT   38   39
CONECT   39   40   48   93
CONECT   40   41
CONECT   41   42   44   94
CONECT   42   43   95   96
CONECT   43   97
CONECT   44   45   46   98
CONECT   45   99
CONECT   46   47   48  100
CONECT   47  101
CONECT   48   49  102
CONECT   49  103
END

HMDB0033168
     RDKit          3D
(15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside]
103108  0  0  0  0  0  0  0  0999 V2000
    5.4776    3.4076    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    2.5664   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    2.8599   -0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    1.4982   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    0.6906   -2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.0022   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268   -0.7472   -2.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -0.9954   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -1.2072   -2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -0.3033   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    0.4594   -3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -0.9752   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -1.5651   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   -1.6164    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -0.8897    1.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -1.1672   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534   -0.6497   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -1.5014    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109   -1.1663    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7073    0.2999    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9817    0.6385    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2907    2.0501    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2817    2.4201    0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    2.9716    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9778    2.6500    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682    1.2290    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838    1.2929    2.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.7956   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    1.5506    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    1.0492   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -0.1166   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606    0.1666   -2.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -2.0363   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -3.0485   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -1.3913    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981   -2.4985    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -0.9103   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986   -0.4626    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115   -1.2946    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -0.7022   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426    0.2505    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.0365   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6184   -1.2284    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711    0.2779    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6702    0.9501    2.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831   -1.0970    2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -1.0962    3.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462   -1.9039    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -3.1650    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    2.9064    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    3.4714   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    4.4440    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -0.0142   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    1.4068   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    0.7225   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.0494   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    0.4738   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -0.1617   -4.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223    1.2126   -3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4573   -1.7725   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -0.9812    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -2.6036   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -2.6814    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -1.4221    2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -2.0170   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1648   -0.9679   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980   -2.5561    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3317   -1.5640    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6282   -1.3659    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1100   -1.7532    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7222   -0.1291    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3277    2.7572    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5932    4.0292    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1227    2.7483   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    3.3615    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137    1.0549    3.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    2.3292    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587    0.6376    2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    1.2444   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    2.6245   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    1.6645    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.8566   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.7853    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -0.2494   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -0.3824   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    1.2357   -2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -2.4902    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -3.1791   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.6170    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -3.1317    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -1.8807   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -2.2048   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5226    1.2994   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    0.8245    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3187    0.1440   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5730   -1.3546   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    0.8110    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    1.8582    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.5794    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -0.2200    4.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -2.1419    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -3.8346    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[4,5-Dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₅H₅₄O₁₄

Average Molecular Weight

698.7949

Monoisotopic Molecular Weight

698.351356436

IUPAC Name

[4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3

InChI Key

UXRVDKWULKVYPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Progestogin-skeleton
Pregnane-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
15-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-4-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Oxane
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Primary alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033168)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0033168)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033168)

Source

Endogenous

Endogenous (HMDB: HMDB0033168)

Plant

Plant (HMDB: HMDB0033168)

Animal

Animal (HMDB: HMDB0033168)

Exogenous

Food

Food (HMDB: HMDB0033168)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0033168)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033168)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033168)

Lipid metabolism pathway (HMDB: HMDB0033168)

Cellular process

Cell signaling (HMDB: HMDB0033168)

Biochemical process

Lipid transport (HMDB: HMDB0033168)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033168)

Molecular messenger

Signaling molecule (HMDB: HMDB0033168)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033168)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 146 °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	0.65 g/L	ALOGPS
logP	-0.88	ALOGPS
logP	-0.47	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	169.3 m³·mol⁻¹	ChemAxon
Polarizability	73.33 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	257.438	31661259
DarkChem	[M-H]-	241.194	31661259
DeepCCS	[M-2H]-	280.816	30932474
DeepCCS	[M+Na]+	255.542	30932474
AllCCS	[M+H]+	253.8	32859911
AllCCS	[M+H-H2O]+	253.4	32859911
AllCCS	[M+NH4]+	254.0	32859911
AllCCS	[M+Na]+	254.1	32859911
AllCCS	[M-H]-	238.5	32859911
AllCCS	[M+Na-2H]-	242.6	32859911
AllCCS	[M+HCOO]-	247.1	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.	5.27 minutes	32390414
Predicted by Siyang on May 30, 2022	13.054 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.56 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	178.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2803.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	159.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	146.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	367.9 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	539.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	418.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	906.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	494.3 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	1423.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	339.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	342.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	300.4 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	115.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside]	CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	4251.2	Standard polar	33892256
(15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside]	CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	4707.6	Standard non polar	33892256
(15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside]	CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C	5565.1	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 - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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 - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 10V, Positive-QTOF	splash10-00lr-1019058000-bce31f5480d5206edcdd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 20V, Positive-QTOF	splash10-0159-0129131000-d555446aa566cb0841e0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 40V, Positive-QTOF	splash10-00lr-2449110000-996922b46bd2b253c044	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 10V, Negative-QTOF	splash10-0a4j-9106036000-dc23583a755ad686665c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 20V, Negative-QTOF	splash10-0a59-9107021000-f492019b980a9e49efc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 40V, Negative-QTOF	splash10-053r-8329000000-1ec416898e4382a8ea4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 10V, Negative-QTOF	splash10-0002-2001009000-424ea4dad02dca03c711	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 20V, Negative-QTOF	splash10-0a4i-9145004000-3bf8661ac3f1bfccf253	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 40V, Negative-QTOF	splash10-0a4l-9023100000-285a6766a6cc0032a2a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 10V, Positive-QTOF	splash10-014j-0239243000-59e4e65e5697bb7ae981	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 20V, Positive-QTOF	splash10-0002-4974643000-31650e272d5c798116d7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 40V, Positive-QTOF	splash10-00kb-4924001000-d704f87569670b897e4e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB011177

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

85220526

PDB ID

Not Available

ChEBI ID

192108

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 (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] (HMDB0033168)

MOL for HMDB0033168 ((15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside])

3D MOL for HMDB0033168 ((15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside])

3D SDF for HMDB0033168 ((15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside])

3D-SDF for HMDB0033168 ((15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside])

PDB for HMDB0033168 ((15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside])

3D PDB for HMDB0033168 ((15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside])

SMILES for HMDB0033168 ((15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside])

INCHI for HMDB0033168 ((15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside])

Structure for HMDB0033168 ((15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside])

3D Structure for HMDB0033168 ((15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra