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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:40:18 UTC

Update Date

2021-09-26 23:03:18 UTC

HMDB ID

HMDB0251334

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydrotestosterone diglucuronide

Description

Dihydrotestosterone diglucuronide belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Based on a literature review a small amount of articles have been published on Dihydrotestosterone diglucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydrotestosterone diglucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydrotestosterone diglucuronide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112110402D          

 45 50  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 45  1  0  0  0  0
M  END

HMDB0251334
     RDKit          3D
Dihydrotestosterone diglucuronide
 91 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112110402D          

 45 50  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3440   -4.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -3.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 36 42  1  0  0  0  0
 35 43  1  0  0  0  0
 34 44  1  0  0  0  0
 15 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251334

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O14/c1-30-9-7-13(32)11-12(30)3-4-14-15-5-6-17(31(15,2)10-8-16(14)30)42-29-25(21(36)20(35)24(44-29)27(40)41)45-28-22(37)18(33)19(34)23(43-28)26(38)39/h12,14-25,28-29,33-37H,3-11H2,1-2H3,(H,38,39)(H,40,41)

> <INCHI_KEY>
HCBFNYJWBTZVOD-UHFFFAOYSA-N

> <FORMULA>
C31H46O14

> <MOLECULAR_WEIGHT>
642.695

> <EXACT_MASS>
642.288756161

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.61198320333285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-({2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.5101354173333323

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6324799296678534

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.982030032540509

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6933901063897077

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
148.16450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-({2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251334
     RDKit          3D
Dihydrotestosterone diglucuronide
 91 96  0  0  0  0  0  0  0  0999 V2000
    5.4958   -0.4851    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -1.3839    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -2.7749    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001   -3.2464    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -2.7393   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183   -2.5476   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219   -2.4575   -1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1548   -0.3853   -2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    0.1938   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.9072   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2870    2.5094   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    1.1065   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3882    0.4521   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    0.8059   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -1.8061   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3935    0.9859    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -1.3860   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 91  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.978  -1.480   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.018  -2.275   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.599  -0.848   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.653   0.368   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.128   0.157   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.234   1.794   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.759   2.005   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.289   3.010   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.124  -0.637   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.963  -3.490   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.088  -3.912   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.858  -5.127   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.277  -6.554   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.222  -7.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.748  -7.559   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.328  -6.133   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.383  -4.917   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.854  -5.922   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.799  -7.138   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.434  -4.496   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.693  -8.775   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.642  -9.196   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.248  -6.765   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19   45                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24                                                            
CONECT   31   23                                                            
CONECT   32   22   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   44                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36                                                            
CONECT   43   35                                                            
CONECT   44   34                                                            
CONECT   45   15                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0251334
HETATM    1  C1  UNL     1       5.496  -0.485   0.910  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.634  -1.384   0.030  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.675  -2.775   0.627  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.100  -3.246   0.804  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.918  -2.739  -0.332  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.118  -2.548  -0.266  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.222  -2.458  -1.603  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.205  -1.353  -1.346  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.166  -1.486  -2.436  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.155  -0.385  -2.408  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.106   0.194  -1.007  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.196  -0.907  -0.020  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.684  -0.531   1.332  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.379   0.152   1.326  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.866   0.673   0.039  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.050  -0.352  -0.638  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.088   1.955   0.160  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.837   1.998   1.189  1.00  0.00           O  
HETATM   19  C17 UNL     1      -2.121   2.351   0.775  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.432   3.652   1.183  1.00  0.00           O  
HETATM   21  C18 UNL     1      -2.810   3.815   2.470  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.021   4.652   2.541  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.552   4.937   3.634  1.00  0.00           O  
HETATM   24  O5  UNL     1      -4.581   5.133   1.381  1.00  0.00           O  
HETATM   25  C20 UNL     1      -3.069   2.528   3.219  1.00  0.00           C  
HETATM   26  O6  UNL     1      -3.700   2.849   4.417  1.00  0.00           O  
HETATM   27  C21 UNL     1      -3.992   1.709   2.317  1.00  0.00           C  
HETATM   28  O7  UNL     1      -5.136   2.426   2.014  1.00  0.00           O  
HETATM   29  C22 UNL     1      -3.178   1.361   1.090  1.00  0.00           C  
HETATM   30  O8  UNL     1      -4.108   1.155   0.064  1.00  0.00           O  
HETATM   31  C23 UNL     1      -4.151  -0.177  -0.353  1.00  0.00           C  
HETATM   32  O9  UNL     1      -5.415  -0.686  -0.109  1.00  0.00           O  
HETATM   33  C24 UNL     1      -5.591  -1.955  -0.588  1.00  0.00           C  
HETATM   34  C25 UNL     1      -4.848  -3.010   0.122  1.00  0.00           C  
HETATM   35  O10 UNL     1      -4.951  -4.194  -0.285  1.00  0.00           O  
HETATM   36  O11 UNL     1      -4.049  -2.751   1.208  1.00  0.00           O  
HETATM   37  C26 UNL     1      -5.357  -2.120  -2.068  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.386  -3.491  -2.328  1.00  0.00           O  
HETATM   39  C27 UNL     1      -3.979  -1.592  -2.396  1.00  0.00           C  
HETATM   40  O13 UNL     1      -3.815  -1.459  -3.787  1.00  0.00           O  
HETATM   41  C28 UNL     1      -3.941  -0.171  -1.847  1.00  0.00           C  
HETATM   42  O14 UNL     1      -2.798   0.508  -2.185  1.00  0.00           O  
HETATM   43  C29 UNL     1       1.195   2.976   0.407  1.00  0.00           C  
HETATM   44  C30 UNL     1       2.287   2.509  -0.517  1.00  0.00           C  
HETATM   45  C31 UNL     1       1.955   1.106  -0.920  1.00  0.00           C  
HETATM   46  H1  UNL     1       6.550  -0.426   0.505  1.00  0.00           H  
HETATM   47  H2  UNL     1       5.598  -0.870   1.944  1.00  0.00           H  
HETATM   48  H3  UNL     1       5.148   0.545   0.959  1.00  0.00           H  
HETATM   49  H4  UNL     1       4.211  -2.747   1.612  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.187  -3.464  -0.092  1.00  0.00           H  
HETATM   51  H6  UNL     1       6.526  -2.933   1.778  1.00  0.00           H  
HETATM   52  H7  UNL     1       6.084  -4.352   0.735  1.00  0.00           H  
HETATM   53  H8  UNL     1       5.657  -3.343  -1.980  1.00  0.00           H  
HETATM   54  H9  UNL     1       6.874  -2.129  -2.419  1.00  0.00           H  
HETATM   55  H10 UNL     1       5.751  -0.388  -1.566  1.00  0.00           H  
HETATM   56  H11 UNL     1       3.762  -2.501  -2.434  1.00  0.00           H  
HETATM   57  H12 UNL     1       4.724  -1.387  -3.411  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.171  -0.822  -2.687  1.00  0.00           H  
HETATM   59  H14 UNL     1       3.388   0.452  -3.099  1.00  0.00           H  
HETATM   60  H15 UNL     1       4.046   0.806  -0.905  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.615  -1.806  -0.355  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.414   0.069   1.922  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.581  -1.480   1.950  1.00  0.00           H  
HETATM   64  H19 UNL     1       0.574  -0.532   1.737  1.00  0.00           H  
HETATM   65  H20 UNL     1       1.394   0.986   2.097  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.267  -1.386  -0.460  1.00  0.00           H  
HETATM   67  H22 UNL     1      -0.062  -0.066  -1.716  1.00  0.00           H  
HETATM   68  H23 UNL     1      -1.053  -0.220  -0.212  1.00  0.00           H  
HETATM   69  H24 UNL     1      -0.324   2.181  -0.841  1.00  0.00           H  
HETATM   70  H25 UNL     1      -2.060   2.443  -0.332  1.00  0.00           H  
HETATM   71  H26 UNL     1      -2.039   4.355   3.100  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.048   5.591   0.634  1.00  0.00           H  
HETATM   73  H28 UNL     1      -2.136   1.969   3.350  1.00  0.00           H  
HETATM   74  H29 UNL     1      -3.028   2.896   5.155  1.00  0.00           H  
HETATM   75  H30 UNL     1      -4.303   0.814   2.894  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.357   2.360   1.070  1.00  0.00           H  
HETATM   77  H32 UNL     1      -2.717   0.378   1.311  1.00  0.00           H  
HETATM   78  H33 UNL     1      -3.424  -0.768   0.203  1.00  0.00           H  
HETATM   79  H34 UNL     1      -6.689  -2.221  -0.442  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.157  -3.204   2.113  1.00  0.00           H  
HETATM   81  H36 UNL     1      -6.115  -1.588  -2.675  1.00  0.00           H  
HETATM   82  H37 UNL     1      -6.317  -3.822  -2.209  1.00  0.00           H  
HETATM   83  H38 UNL     1      -3.177  -2.189  -1.964  1.00  0.00           H  
HETATM   84  H39 UNL     1      -3.097  -2.041  -4.113  1.00  0.00           H  
HETATM   85  H40 UNL     1      -4.845   0.345  -2.287  1.00  0.00           H  
HETATM   86  H41 UNL     1      -2.492   0.137  -3.064  1.00  0.00           H  
HETATM   87  H42 UNL     1       0.855   4.012   0.194  1.00  0.00           H  
HETATM   88  H43 UNL     1       1.484   2.948   1.480  1.00  0.00           H  
HETATM   89  H44 UNL     1       2.306   3.218  -1.386  1.00  0.00           H  
HETATM   90  H45 UNL     1       3.264   2.593   0.004  1.00  0.00           H  
HETATM   91  H46 UNL     1       1.429   1.203  -1.918  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    8   12
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6    6    7
CONECT    7    8   53   54
CONECT    8    9   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   45   60
CONECT   12   13   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   17   45
CONECT   16   66   67   68
CONECT   17   18   43   69
CONECT   18   19
CONECT   19   20   29   70
CONECT   20   21
CONECT   21   22   25   71
CONECT   22   23   23   24
CONECT   24   72
CONECT   25   26   27   73
CONECT   26   74
CONECT   27   28   29   75
CONECT   28   76
CONECT   29   30   77
CONECT   30   31
CONECT   31   32   41   78
CONECT   32   33
CONECT   33   34   37   79
CONECT   34   35   35   36
CONECT   36   80
CONECT   37   38   39   81
CONECT   38   82
CONECT   39   40   41   83
CONECT   40   84
CONECT   41   42   85
CONECT   42   86
CONECT   43   44   87   88
CONECT   44   45   89   90
CONECT   45   91
END

HMDB0251334
     RDKit          3D
Dihydrotestosterone diglucuronide
 91 96  0  0  0  0  0  0  0  0999 V2000
    5.4958   -0.4851    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -1.3839    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748   -2.7749    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001   -3.2464    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185   -2.7393   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183   -2.5476   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219   -2.4575   -1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -1.3528   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -1.4860   -2.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -0.3853   -2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    0.1938   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.9072   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -0.5311    1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794    0.1516    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.6735    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -0.3520   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    1.9548    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    1.9976    1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    2.3508    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    3.6517    1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    3.8147    2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    4.6523    2.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    4.9368    3.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    5.1331    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    2.5276    3.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    2.8487    4.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.7094    2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    2.4262    2.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    1.3607    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    1.1554    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -0.1770   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.6856   -0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -1.9552   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -3.0100    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -4.1935   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   -2.7506    1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571   -2.1198   -2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -3.4910   -2.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -1.5918   -2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -1.4586   -3.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -0.1711   -1.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    0.5076   -2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    2.9756    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    2.5094   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    1.1065   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -0.4258    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2107   -2.7474    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3882    0.4521   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    0.8059   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -1.8061   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145    0.0691    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -1.4802    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -0.5324    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    0.9859    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -1.3860   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.0659   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.2202   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    2.1815   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    2.4430   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    4.3553    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    5.5913    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    1.9694    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    2.8964    5.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025    0.8142    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566    2.3604    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172    0.3783    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -0.7680    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890   -2.2207   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -3.2044    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -1.5883   -2.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168   -3.8220   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -2.1891   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -2.0406   -4.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    0.3453   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    0.1373   -3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    4.0118    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    2.9477    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    3.2180   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    2.5926    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.2035   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₄₆O₁₄

Average Molecular Weight

642.695

Monoisotopic Molecular Weight

642.288756161

IUPAC Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-({2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-({2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C31H46O14/c1-30-9-7-13(32)11-12(30)3-4-14-15-5-6-17(31(15,2)10-8-16(14)30)42-29-25(21(36)20(35)24(44-29)27(40)41)45-28-22(37)18(33)19(34)23(43-28)26(38)39/h12,14-25,28-29,33-37H,3-11H2,1-2H3,(H,38,39)(H,40,41)

InChI Key

HCBFNYJWBTZVOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety 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

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Androgen-skeleton
Androstane-skeleton
3-oxosteroid
Oxosteroid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Cyclic ketone
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Polyol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
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 (PMID: 31557052)

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
logP	1.06	ALOGPS
logP	0.51	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.16 m³·mol⁻¹	ChemAxon
Polarizability	65.61 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
DeepCCS	[M-2H]-	260.574	30932474
DeepCCS	[M+Na]+	235.998	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrotestosterone diglucuronide	CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	3623.7	Standard polar	33892256
Dihydrotestosterone diglucuronide	CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	4997.1	Standard non polar	33892256
Dihydrotestosterone diglucuronide	CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O	5323.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrotestosterone diglucuronide,2TMS,isomer #2	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	5339.8	Semi standard non polar	33892256
Dihydrotestosterone diglucuronide,2TMS,isomer #2	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	4631.4	Standard non polar	33892256
Dihydrotestosterone diglucuronide,2TMS,isomer #2	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	6614.4	Standard polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #1	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	5173.2	Semi standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #1	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	4739.2	Standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #1	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	6388.7	Standard polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #10	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)CCC12	5210.6	Semi standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #10	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)CCC12	4704.1	Standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #10	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)CCC12	6402.6	Standard polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #11	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)CCC12	5220.4	Semi standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #11	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)CCC12	4697.2	Standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #11	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)CCC12	6410.3	Standard polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #12	CC12CCC(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	5169.5	Semi standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #12	CC12CCC(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	4635.5	Standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #12	CC12CCC(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	6564.8	Standard polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #13	CC12CC=C(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	5155.1	Semi standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #13	CC12CC=C(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	4606.4	Standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #13	CC12CC=C(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O)C(O)C3O)CCC12	6579.7	Standard polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #8	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)CCC12	5172.5	Semi standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #8	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)CCC12	4739.5	Standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #8	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)CCC12	6417.7	Standard polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #9	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)CCC12	5223.4	Semi standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #9	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)CCC12	4706.2	Standard non polar	33892256
Dihydrotestosterone diglucuronide,3TMS,isomer #9	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)CCC12	6413.4	Standard polar	33892256
Dihydrotestosterone diglucuronide,2TBDMS,isomer #10	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC12	5691.7	Semi standard non polar	33892256
Dihydrotestosterone diglucuronide,2TBDMS,isomer #10	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC12	5117.8	Standard non polar	33892256
Dihydrotestosterone diglucuronide,2TBDMS,isomer #10	CC12CCC(=O)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC12	6748.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrotestosterone diglucuronide GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	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 - Dihydrotestosterone diglucuronide 10V, Positive-QTOF	splash10-0006-0010009000-93113f951d467fc89f6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrotestosterone diglucuronide 20V, Positive-QTOF	splash10-0adi-0590013000-2f38605a9185d429ca43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrotestosterone diglucuronide 40V, Positive-QTOF	splash10-06tf-4900000000-15a438cf4e2638b69d03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrotestosterone diglucuronide 10V, Negative-QTOF	splash10-006x-0000019000-b6402523ee06800dfdce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrotestosterone diglucuronide 20V, Negative-QTOF	splash10-0abd-7503497000-06e0f74b4872793b67ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrotestosterone diglucuronide 40V, Negative-QTOF	splash10-0ab9-9301181000-b676a1399d187e467084	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dihydrotestosterone diglucuronide (HMDB0251334)

MOL for HMDB0251334 (Dihydrotestosterone diglucuronide)

3D MOL for HMDB0251334 (Dihydrotestosterone diglucuronide)

3D SDF for HMDB0251334 (Dihydrotestosterone diglucuronide)

3D-SDF for HMDB0251334 (Dihydrotestosterone diglucuronide)

PDB for HMDB0251334 (Dihydrotestosterone diglucuronide)

3D PDB for HMDB0251334 (Dihydrotestosterone diglucuronide)

SMILES for HMDB0251334 (Dihydrotestosterone diglucuronide)

INCHI for HMDB0251334 (Dihydrotestosterone diglucuronide)

Structure for HMDB0251334 (Dihydrotestosterone diglucuronide)

3D Structure for HMDB0251334 (Dihydrotestosterone diglucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra