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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:40:51 UTC

Update Date

2021-09-26 22:55:52 UTC

HMDB ID

HMDB0246662

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5alpha-Androstan-17beta-ol-3-one glucosiduronate

Description

5alpha-Androstan-17beta-ol-3-one glucosiduronate 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 very few articles have been published on 5alpha-Androstan-17beta-ol-3-one glucosiduronate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5alpha-androstan-17beta-ol-3-one glucosiduronate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5alpha-Androstan-17beta-ol-3-one glucosiduronate 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


  Mrv1652309112101412D          

 33 37  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
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
 22 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END

HMDB0246662
     RDKit          3D
5alpha-Androstan-17beta-ol-3-one glucosiduronate
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.6887   -1.6725   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -0.1782   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112101412D          

 33 37  0  0  0  0            999 V2000
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 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246662

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)

> <INCHI_KEY>
CLQMBSSRTBUNDV-UHFFFAOYSA-N

> <FORMULA>
C25H38O8

> <MOLECULAR_WEIGHT>
466.571

> <EXACT_MASS>
466.256668184

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.51530283395415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.9606965249999992

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227590427065817

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.627460376614403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499496639537

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
115.8838

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246662
     RDKit          3D
5alpha-Androstan-17beta-ol-3-one glucosiduronate
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.6887   -1.6725   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -0.1782   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -0.0258   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2785   -0.3092   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6213    0.8325    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505    1.1527    0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170    1.5291    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.4023    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.8974    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.5868    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    1.0636    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.5058   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -0.2894   -1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -1.0839   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.4618   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.4475    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -0.1568   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.4687    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.0584    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.1658   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    0.7752   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645   -0.0048   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140   -0.4242   -1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -0.3046   -2.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.1362    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994   -0.3945    0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.8596    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -2.1031    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -0.3503    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -1.3615    2.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.9723   -1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    1.7739   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.9019    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -1.9838    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -2.2338   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -1.9887    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    1.0309   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.6745   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949   -1.2749   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756   -0.2537   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    2.2630    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    1.9716    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -0.4001    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    0.4976    3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    2.0070    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.4197    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.2558    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    2.1941    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.4119   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    0.3382   -2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.0262   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -1.2629   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.1451   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -2.1446    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -1.0126    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -2.1391    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -0.9502   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -0.7680   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    1.7297   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -1.1495   -3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808    0.9574    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638    0.3105    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.9749    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   -2.7694    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    0.4849    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -1.3839    3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    0.4981   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.5133   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    2.2431   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    2.6444   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.1941    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
  8  2  1  0
 33 11  1  0
 12  2  1  0
 33 15  1  0
 29 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 21 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  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       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.613  -4.122   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.193  -5.549   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.719  -5.759   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.664  -4.544   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.084  -3.117   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.190  -4.754   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.770  -6.181   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.135  -3.538   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.299  -7.186   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.248  -6.765   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       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   33                                             
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                                                            
CONECT   33   15                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0246662
HETATM    1  C1  UNL     1      -3.689  -1.673  -0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.832  -0.178  -0.221  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.901  -0.026  -1.317  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.278  -0.309  -0.787  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.621   0.832   0.137  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.751   1.153   0.380  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.417   1.529   0.724  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.418   0.402   1.016  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.469   0.897   2.037  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.022   0.587   1.755  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.712   1.064   0.372  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.587   0.506  -0.707  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.869  -0.289  -1.742  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.695  -1.084  -1.336  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.206  -0.462  -0.296  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.345  -1.447   0.834  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.574  -0.157  -0.832  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.333   0.469   0.150  1.00  0.00           O  
HETATM   19  C17 UNL     1       3.645   0.058   0.220  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.459   1.166  -0.156  1.00  0.00           O  
HETATM   21  C18 UNL     1       5.755   0.775  -0.354  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.964  -0.005  -1.599  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.114  -0.424  -1.887  1.00  0.00           O  
HETATM   24  O5  UNL     1       4.939  -0.305  -2.483  1.00  0.00           O  
HETATM   25  C20 UNL     1       6.376   0.136   0.863  1.00  0.00           C  
HETATM   26  O6  UNL     1       7.599  -0.394   0.508  1.00  0.00           O  
HETATM   27  C21 UNL     1       5.486  -0.860   1.522  1.00  0.00           C  
HETATM   28  O7  UNL     1       5.472  -2.103   0.938  1.00  0.00           O  
HETATM   29  C22 UNL     1       4.053  -0.350   1.581  1.00  0.00           C  
HETATM   30  O8  UNL     1       3.280  -1.362   2.095  1.00  0.00           O  
HETATM   31  C23 UNL     1       1.186   0.972  -1.848  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.237   1.774  -1.023  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.249   0.902   0.119  1.00  0.00           C  
HETATM   34  H1  UNL     1      -2.898  -1.984   0.636  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.707  -2.234  -0.999  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.649  -1.989   0.470  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.901   1.031  -1.683  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.714  -0.674  -2.169  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.395  -1.275  -0.302  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.976  -0.254  -1.626  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.000   2.263   0.018  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.689   1.972   1.694  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.050  -0.400   1.502  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.698   0.498   3.065  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.535   2.007   2.155  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.723  -0.420   2.012  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.433   1.256   2.454  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.844   2.194   0.452  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.982   1.412  -1.275  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.588   0.338  -2.641  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.599  -1.026  -2.199  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.057  -1.263  -2.236  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.962  -2.145  -1.037  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.531  -2.145   0.883  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.593  -1.013   1.805  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.196  -2.139   0.561  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.075  -0.950  -1.380  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.809  -0.768  -0.498  1.00  0.00           H  
HETATM   59  H26 UNL     1       6.343   1.730  -0.511  1.00  0.00           H  
HETATM   60  H27 UNL     1       4.900  -1.150  -3.038  1.00  0.00           H  
HETATM   61  H28 UNL     1       6.581   0.957   1.593  1.00  0.00           H  
HETATM   62  H29 UNL     1       8.264   0.310   0.357  1.00  0.00           H  
HETATM   63  H30 UNL     1       5.849  -0.975   2.584  1.00  0.00           H  
HETATM   64  H31 UNL     1       6.050  -2.769   1.354  1.00  0.00           H  
HETATM   65  H32 UNL     1       4.052   0.485   2.318  1.00  0.00           H  
HETATM   66  H33 UNL     1       3.271  -1.384   3.088  1.00  0.00           H  
HETATM   67  H34 UNL     1       0.784   0.498  -2.740  1.00  0.00           H  
HETATM   68  H35 UNL     1       2.109   1.513  -2.124  1.00  0.00           H  
HETATM   69  H36 UNL     1      -0.589   2.243  -1.588  1.00  0.00           H  
HETATM   70  H37 UNL     1       0.826   2.644  -0.610  1.00  0.00           H  
HETATM   71  H38 UNL     1       0.307   1.194   1.032  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    8   12
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    6    7
CONECT    7    8   41   42
CONECT    8    9   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   33   48
CONECT   12   13   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   17   33
CONECT   16   54   55   56
CONECT   17   18   31   57
CONECT   18   19
CONECT   19   20   29   58
CONECT   20   21
CONECT   21   22   25   59
CONECT   22   23   23   24
CONECT   24   60
CONECT   25   26   27   61
CONECT   26   62
CONECT   27   28   29   63
CONECT   28   64
CONECT   29   30   65
CONECT   30   66
CONECT   31   32   67   68
CONECT   32   33   69   70
CONECT   33   71
END

HMDB0246662
     RDKit          3D
5alpha-Androstan-17beta-ol-3-one glucosiduronate
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.6887   -1.6725   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -0.1782   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -0.0258   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2785   -0.3092   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6213    0.8325    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505    1.1527    0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170    1.5291    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.4023    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.8974    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.5868    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    1.0636    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.5058   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -0.2894   -1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -1.0839   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.4618   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.4475    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -0.1568   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.4687    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.0584    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.1658   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    0.7752   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645   -0.0048   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140   -0.4242   -1.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -0.3046   -2.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.1362    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994   -0.3945    0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -0.8596    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -2.1031    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -0.3503    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -1.3615    2.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.9723   -1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    1.7739   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.9019    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -1.9838    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -2.2338   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -1.9887    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    1.0309   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.6745   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949   -1.2749   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756   -0.2537   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    2.2630    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    1.9716    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -0.4001    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    0.4976    3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    2.0070    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.4197    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.2558    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    2.1941    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.4119   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    0.3382   -2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -1.0262   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -1.2629   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.1451   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -2.1446    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -1.0126    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -2.1391    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -0.9502   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -0.7680   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    1.7297   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -1.1495   -3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808    0.9574    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638    0.3105    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.9749    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   -2.7694    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    0.4849    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -1.3839    3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    0.4981   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.5133   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    2.2431   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    2.6444   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.1941    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
  8  2  1  0
 33 11  1  0
 12  2  1  0
 33 15  1  0
 29 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 21 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5a-Androstan-17b-ol-3-one glucosiduronate	Generator
5a-Androstan-17b-ol-3-one glucosiduronic acid	Generator
5alpha-Androstan-17beta-ol-3-one glucosiduronic acid	Generator
5Α-androstan-17β-ol-3-one glucosiduronate	Generator
5Α-androstan-17β-ol-3-one glucosiduronic acid	Generator

Chemical Formula

C₂₅H₃₈O₈

Average Molecular Weight

466.571

Monoisotopic Molecular Weight

466.256668184

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)

InChI Key

CLQMBSSRTBUNDV-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Aldehyde
Carbonyl group
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
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	2.1	ALOGPS
logP	1.96	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	115.88 m³·mol⁻¹	ChemAxon
Polarizability	50.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	239.647	30932474
DeepCCS	[M+Na]+	215.696	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.6	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	203.2	32859911
AllCCS	[M+Na-2H]-	204.5	32859911
AllCCS	[M+HCOO]-	206.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Androstan-17beta-ol-3-one glucosiduronate	CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O	2947.7	Standard polar	33892256
5alpha-Androstan-17beta-ol-3-one glucosiduronate	CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O	3720.6	Standard non polar	33892256
5alpha-Androstan-17beta-ol-3-one glucosiduronate	CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2OC1OC(C(O)C(O)C1O)C(O)=O	4060.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Androstan-17beta-ol-3-one glucosiduronate,5TMS,isomer #1	CC12CCC(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC12	3784.0	Semi standard non polar	33892256
5alpha-Androstan-17beta-ol-3-one glucosiduronate,5TMS,isomer #1	CC12CCC(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC12	3794.5	Standard non polar	33892256
5alpha-Androstan-17beta-ol-3-one glucosiduronate,5TMS,isomer #1	CC12CCC(O[Si](C)(C)C)=CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC12	4254.4	Standard polar	33892256
5alpha-Androstan-17beta-ol-3-one glucosiduronate,5TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC12	3766.9	Semi standard non polar	33892256
5alpha-Androstan-17beta-ol-3-one glucosiduronate,5TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC12	3761.0	Standard non polar	33892256
5alpha-Androstan-17beta-ol-3-one glucosiduronate,5TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)CC1CCC1C2CCC2(C)C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC12	4253.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (Non-derivatized) - 70eV, Positive	splash10-007a-6264900000-2656a46e8c721ea72f6a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate GC-MS (TMS_3_3) - 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 - 5alpha-Androstan-17beta-ol-3-one glucosiduronate 10V, Positive-QTOF	splash10-014j-0030900000-57adecd3c281f973fbb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate 20V, Positive-QTOF	splash10-0ab9-0390100000-3f224436d68926d5df61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate 40V, Positive-QTOF	splash10-06r6-4900000000-2b6509c5b6ca56e4cb66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate 10V, Negative-QTOF	splash10-014i-0000900000-ae460595668c0e8e1b2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate 20V, Negative-QTOF	splash10-014i-2221900000-e30a74dbd8d90f031ca7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstan-17beta-ol-3-one glucosiduronate 40V, Negative-QTOF	splash10-05n0-9145300000-2ca80af7eff927ed21d6	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

13568179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21711977

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 5alpha-Androstan-17beta-ol-3-one glucosiduronate (HMDB0246662)

MOL for HMDB0246662 (5alpha-Androstan-17beta-ol-3-one glucosiduronate)

3D MOL for HMDB0246662 (5alpha-Androstan-17beta-ol-3-one glucosiduronate)

3D SDF for HMDB0246662 (5alpha-Androstan-17beta-ol-3-one glucosiduronate)

3D-SDF for HMDB0246662 (5alpha-Androstan-17beta-ol-3-one glucosiduronate)

PDB for HMDB0246662 (5alpha-Androstan-17beta-ol-3-one glucosiduronate)

3D PDB for HMDB0246662 (5alpha-Androstan-17beta-ol-3-one glucosiduronate)

SMILES for HMDB0246662 (5alpha-Androstan-17beta-ol-3-one glucosiduronate)

INCHI for HMDB0246662 (5alpha-Androstan-17beta-ol-3-one glucosiduronate)

Structure for HMDB0246662 (5alpha-Androstan-17beta-ol-3-one glucosiduronate)

3D Structure for HMDB0246662 (5alpha-Androstan-17beta-ol-3-one glucosiduronate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra