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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (19) Show 19 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-15 17:24:47 UTC

Update Date

2022-03-07 02:50:53 UTC

HMDB ID

HMDB0010337

Secondary Accession Numbers

HMDB10337

Metabolite Identification

Common Name

6-Dehydrotestosterone glucuronide

Description

6-Dehydrotestosterone glucuronide is a natural human metabolite of 6-dehydrotestosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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


  Mrv0541 02241200512D          

 36 40  0  0  1  0            999 V2000
   18.3696   -5.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7277   -5.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8834   -8.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8821   -3.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4966   -3.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5985   -4.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8932   -5.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8296   -6.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3326   -6.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3326   -7.0805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6182   -7.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9037   -7.0805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1132   -6.0042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6182   -5.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1132   -7.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9037   -6.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1529   -7.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5947   -6.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3326   -5.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6314   -8.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1463   -8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883   -7.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1593   -6.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8905   -8.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6063   -7.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3746   -8.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1768   -5.0498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5995   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4330   -4.2657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2403   -4.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5350   -5.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7913   -4.7096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0860   -6.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4068   -7.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6643   -6.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9060   -8.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
 27  1  1  1  0  0  0
  2 27  1  0  0  0  0
  2 31  1  0  0  0  0
  3 28  2  0  0  0  0
 29  4  1  6  0  0  0
 30  5  1  1  0  0  0
 32  6  1  6  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  6  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
M  END

HMDB0010337
     RDKit          3D
6-Dehydrotestosterone glucuronide
 67 71  0  0  0  0  0  0  0  0999 V2000
   -0.1421    0.9195   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.2190   -0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1523    0.1253    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    0.5470    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.4690    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0477   -0.9452   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8926   -2.1333   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -2.1683   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -1.0626   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -1.1069    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823   -0.0158    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    0.0789    0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    0.9976    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.6105    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    0.0780    0.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9965    1.1338   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -1.3922   -0.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0288   -1.7785   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -1.4168   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.9182   -0.4986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6531   -0.1057   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.5429    0.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7007   -0.8763    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    0.0893    0.0118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3400    0.7600   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    0.4688   -2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    1.8110   -1.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    1.1781    1.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2802    0.5890    2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    1.6804    1.3762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7619    2.2072    0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.4426    1.8779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3477   -0.0831    2.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    1.3026   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    1.7842   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.6206   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.7404    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    0.9937    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.5589    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.6591    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -1.3402    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -0.2037   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -2.9907   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -3.0569   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -1.9575   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    1.9741    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    1.0488    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -0.1651    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    1.4968    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.6390   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.7122   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    1.9504   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.1662   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -2.8937   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.3084   -3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -2.2737   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -0.5663   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -1.8089    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -1.5121    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121   -0.4370   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412    2.7155   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    2.0021    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -0.0183    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582    2.4624    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    2.2265    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.8111    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.0022    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 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  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 17  2  1  0
 32 22  1  0
 20  2  1  0
 15  5  1  0
 15  9  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
  5 41  1  1
  6 42  1  6
  7 43  1  0
  8 44  1  0
 10 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 22 59  1  1
 24 60  1  6
 27 61  1  0
 28 62  1  6
 29 63  1  0
 30 64  1  1
 31 65  1  0
 32 66  1  1
 33 67  1  0
M  END


  Mrv0541 02241200512D          

 36 40  0  0  1  0            999 V2000
   18.3696   -5.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7277   -5.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8834   -8.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8821   -3.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4966   -3.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5985   -4.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8932   -5.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8296   -6.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3326   -6.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3326   -7.0805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6182   -7.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9037   -7.0805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1132   -6.0042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6182   -5.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1132   -7.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9037   -6.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1529   -7.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5947   -6.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3326   -5.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6314   -8.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1463   -8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883   -7.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1593   -6.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8905   -8.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6063   -7.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3746   -8.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1768   -5.0498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5995   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4330   -4.2657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2403   -4.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5350   -5.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7913   -4.7096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0860   -6.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4068   -7.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6643   -6.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9060   -8.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
 27  1  1  1  0  0  0
  2 27  1  0  0  0  0
  2 31  1  0  0  0  0
  3 28  2  0  0  0  0
 29  4  1  6  0  0  0
 30  5  1  1  0  0  0
 32  6  1  6  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  6  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0010337

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O8/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/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

> <INCHI_KEY>
GCIVSXAHMONYLO-HMAFJQTKSA-N

> <FORMULA>
C25H34O8

> <MOLECULAR_WEIGHT>
462.5327

> <EXACT_MASS>
462.225368064

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
48.80357772138917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.5529405333333335

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227590429886526

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6580352007224812

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499496642874

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
117.82709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010337
     RDKit          3D
6-Dehydrotestosterone glucuronide
 67 71  0  0  0  0  0  0  0  0999 V2000
   -0.1421    0.9195   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.2190   -0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1523    0.1253    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    0.5470    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.4690    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0477   -0.9452   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8926   -2.1333   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -2.1683   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -1.0626   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -1.1069    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823   -0.0158    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    0.0789    0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    0.9976    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.6105    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    0.0780    0.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9965    1.1338   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -1.3922   -0.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0288   -1.7785   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -1.4168   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.9182   -0.4986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6531   -0.1057   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.5429    0.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7007   -0.8763    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    0.0893    0.0118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3400    0.7600   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    0.4688   -2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    1.8110   -1.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    1.1781    1.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2802    0.5890    2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    1.6804    1.3762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7619    2.2072    0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.4426    1.8779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3477   -0.0831    2.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    1.3026   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    1.7842   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.6206   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.7404    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    0.9937    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.5589    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.6591    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -1.3402    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -0.2037   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -2.9907   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -3.0569   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -1.9575   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    1.9741    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    1.0488    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -0.1651    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    1.4968    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.6390   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.7122   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    1.9504   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.1662   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -2.8937   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.3084   -3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -2.2737   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -0.5663   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -1.8089    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -1.5121    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121   -0.4370   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412    2.7155   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    2.0021    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -0.0183    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582    2.4624    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    2.2265    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.8111    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.0022    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 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  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 17  2  1  0
 32 22  1  0
 20  2  1  0
 15  5  1  0
 15  9  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
  5 41  1  1
  6 42  1  6
  7 43  1  0
  8 44  1  0
 10 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 22 59  1  1
 24 60  1  6
 27 61  1  0
 28 62  1  6
 29 63  1  0
 30 64  1  1
 31 65  1  0
 32 66  1  1
 33 67  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      34.290  -9.744   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.825 -10.573   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.049 -16.377   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.247  -6.816   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.260  -6.181   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      40.317  -8.474   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      40.867 -11.084   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      38.882 -12.865   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.354 -11.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.354 -13.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.021 -13.987   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.687 -13.217   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.811 -11.208   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.021 -10.907   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.811 -13.686   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.687 -11.677   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.285 -13.998   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.710 -12.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.354 -10.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.045 -15.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.273 -15.602   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.858 -13.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.297 -12.458   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.662 -16.404   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.398 -13.942   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.833 -16.448   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.797  -9.426   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.386 -15.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.275  -7.963   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.782  -7.645   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.332 -10.255   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.810  -8.791   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.361 -11.401   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      32.493 -14.519   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      31.107 -12.477   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      29.691 -14.975   0.000  0.00  0.00           H+0
CONECT    1   13   27                                                       
CONECT    2   27   31                                                       
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   33                                                            
CONECT    9   10   13   14   19                                             
CONECT   10    9   11   15   34                                             
CONECT   11   10   12   20   35                                             
CONECT   12   11   16   17   36                                             
CONECT   13    1    9   18                                                  
CONECT   14    9   16                                                       
CONECT   15   10   18                                                       
CONECT   16   12   14                                                       
CONECT   17   12   21   22   23                                             
CONECT   18   13   15                                                       
CONECT   19    9                                                            
CONECT   20   11   24                                                       
CONECT   21   17   24   26                                                  
CONECT   22   17   25                                                       
CONECT   23   17                                                            
CONECT   24   20   21                                                       
CONECT   25   22   28                                                       
CONECT   26   21   28                                                       
CONECT   27    1    2   29                                                  
CONECT   28    3   25   26                                                  
CONECT   29    4   27   30                                                  
CONECT   30    5   29   32                                                  
CONECT   31    2   32   33                                                  
CONECT   32    6   30   31                                                  
CONECT   33    7    8   31                                                  
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0010337
HETATM    1  C1  UNL     1      -0.142   0.920  -1.374  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.243  -0.219  -0.401  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.152   0.125   0.986  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.598   0.547   0.995  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.513  -0.469   0.398  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.048  -0.945  -0.970  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.893  -2.133  -1.302  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.163  -2.168  -0.933  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.769  -1.063  -0.201  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.053  -1.107   0.037  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.682  -0.016   0.767  1.00  0.00           C  
HETATM   12  O1  UNL     1       7.924   0.079   0.809  1.00  0.00           O  
HETATM   13  C12 UNL     1       5.856   0.998   1.469  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.416   0.610   1.559  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.893   0.078   0.248  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.996   1.134  -0.826  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.643  -1.392  -0.848  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.029  -1.779  -2.123  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.511  -1.417  -1.941  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.589  -0.918  -0.499  1.00  0.00           C  
HETATM   21  O2  UNL     1      -2.653  -0.106  -0.264  1.00  0.00           O  
HETATM   22  C20 UNL     1      -3.477  -0.543   0.766  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.701  -0.876   0.253  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.610   0.089   0.012  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.340   0.760  -1.281  1.00  0.00           C  
HETATM   26  O4  UNL     1      -4.422   0.469  -2.062  1.00  0.00           O  
HETATM   27  O5  UNL     1      -6.211   1.811  -1.626  1.00  0.00           O  
HETATM   28  C23 UNL     1      -5.739   1.178   1.054  1.00  0.00           C  
HETATM   29  O6  UNL     1      -6.280   0.589   2.215  1.00  0.00           O  
HETATM   30  C24 UNL     1      -4.352   1.680   1.376  1.00  0.00           C  
HETATM   31  O7  UNL     1      -3.762   2.207   0.238  1.00  0.00           O  
HETATM   32  C25 UNL     1      -3.596   0.443   1.878  1.00  0.00           C  
HETATM   33  O8  UNL     1      -4.348  -0.083   2.925  1.00  0.00           O  
HETATM   34  H1  UNL     1      -1.176   1.303  -1.620  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.418   1.784  -1.007  1.00  0.00           H  
HETATM   36  H3  UNL     1       0.319   0.621  -2.348  1.00  0.00           H  
HETATM   37  H4  UNL     1      -0.015  -0.740   1.636  1.00  0.00           H  
HETATM   38  H5  UNL     1      -0.446   0.994   1.329  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.711   1.559   0.555  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.887   0.659   2.070  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.559  -1.340   1.080  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.221  -0.204  -1.758  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.487  -2.991  -1.851  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.739  -3.057  -1.199  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.656  -1.958  -0.308  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.051   1.974   1.024  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.250   1.049   2.523  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.277  -0.165   2.339  1.00  0.00           H  
HETATM   49  H16 UNL     1       3.820   1.497   1.836  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.017   1.639  -1.013  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.315   0.712  -1.803  1.00  0.00           H  
HETATM   52  H19 UNL     1       4.706   1.950  -0.529  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.564  -2.166  -0.069  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.014  -2.894  -2.208  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.395  -1.308  -3.015  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.158  -2.274  -2.122  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.720  -0.566  -2.637  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.526  -1.809   0.158  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.055  -1.512   1.189  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.612  -0.437  -0.107  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.041   2.716  -1.216  1.00  0.00           H  
HETATM   62  H29 UNL     1      -6.396   2.002   0.708  1.00  0.00           H  
HETATM   63  H30 UNL     1      -7.027  -0.018   2.000  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.358   2.462   2.158  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.772   2.227   0.343  1.00  0.00           H  
HETATM   66  H33 UNL     1      -2.646   0.811   2.269  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.052  -1.002   3.163  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   17   20
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   15   41
CONECT    6    7   17   42
CONECT    7    8    8   43
CONECT    8    9   44
CONECT    9   10   10   15
CONECT   10   11   45
CONECT   11   12   12   13
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16
CONECT   16   50   51   52
CONECT   17   18   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58
CONECT   21   22
CONECT   22   23   32   59
CONECT   23   24
CONECT   24   25   28   60
CONECT   25   26   26   27
CONECT   27   61
CONECT   28   29   30   62
CONECT   29   63
CONECT   30   31   32   64
CONECT   31   65
CONECT   32   33   66
CONECT   33   67
END

HMDB0010337
     RDKit          3D
6-Dehydrotestosterone glucuronide
 67 71  0  0  0  0  0  0  0  0999 V2000
   -0.1421    0.9195   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.2190   -0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1523    0.1253    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    0.5470    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.4690    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0477   -0.9452   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8926   -2.1333   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -2.1683   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -1.0626   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -1.1069    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823   -0.0158    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    0.0789    0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    0.9976    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.6105    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    0.0780    0.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9965    1.1338   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -1.3922   -0.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0288   -1.7785   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -1.4168   -1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.9182   -0.4986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6531   -0.1057   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.5429    0.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7007   -0.8763    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    0.0893    0.0118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3400    0.7600   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    0.4688   -2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    1.8110   -1.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    1.1781    1.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2802    0.5890    2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    1.6804    1.3762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7619    2.2072    0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.4426    1.8779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3477   -0.0831    2.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    1.3026   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    1.7842   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.6206   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.7404    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    0.9937    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.5589    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.6591    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -1.3402    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -0.2037   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -2.9907   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -3.0569   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562   -1.9575   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    1.9741    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    1.0488    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -0.1651    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    1.4968    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.6390   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.7122   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    1.9504   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -2.1662   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -2.8937   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.3084   -3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -2.2737   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -0.5663   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -1.8089    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -1.5121    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121   -0.4370   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412    2.7155   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    2.0021    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -0.0183    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582    2.4624    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    2.2265    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.8111    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.0022    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
  6 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  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 17  2  1  0
 32 22  1  0
 20  2  1  0
 15  5  1  0
 15  9  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
  5 41  1  1
  6 42  1  6
  7 43  1  0
  8 44  1  0
 10 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 22 59  1  1
 24 60  1  6
 27 61  1  0
 28 62  1  6
 29 63  1  0
 30 64  1  1
 31 65  1  0
 32 66  1  1
 33 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,7-Didehydrotestosterone O-glucuronide	ChEBI
6-Dehydrotestosterone O-glucuronide	ChEBI
3-Oxoandrosta-4,6-dien-17beta-yl beta-D-glucopyranosiduronic acid	HMDB
3-Oxoandrosta-4,6-dien-17beta-yl beta-delta-glucopyranosiduronic acid	HMDB
6-Dehydrotestosterone 17-glucosiduronic acid	HMDB
6-Dehydrotestosterone 17-glucosiduronate	Generator

Chemical Formula

C₂₅H₃₄O₈

Average Molecular Weight

462.5327

Monoisotopic Molecular Weight

462.225368064

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C25H34O8/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/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

InChI Key

GCIVSXAHMONYLO-HMAFJQTKSA-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
Cyclohexenone
Beta-hydroxy acid
Monosaccharide
Pyran
Oxane
Hydroxy acid
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

steroid glucosiduronic acid (CHEBI:32709 )
Glucuronides (LMST05010024 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	1.87	ALOGPS
logP	1.55	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.66	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	117.83 m³·mol⁻¹	ChemAxon
Polarizability	48.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	235.579	30932474
DeepCCS	[M+Na]+	209.41	30932474
AllCCS	[M+H]+	212.3	32859911
AllCCS	[M+H-H2O]+	210.5	32859911
AllCCS	[M+NH4]+	213.9	32859911
AllCCS	[M+Na]+	214.3	32859911
AllCCS	[M-H]-	203.0	32859911
AllCCS	[M+Na-2H]-	204.1	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Dehydrotestosterone glucuronide	[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C	4340.6	Standard polar	33892256
6-Dehydrotestosterone glucuronide	[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C	3591.2	Standard non polar	33892256
6-Dehydrotestosterone glucuronide	[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C	4204.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Dehydrotestosterone glucuronide,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3991.4	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3992.8	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4000.9	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3945.1	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,1TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3972.1	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3934.4	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TMS,isomer #10	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3900.7	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3949.7	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3960.9	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3924.0	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3919.2	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3953.9	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3911.8	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3932.3	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TMS,isomer #9	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3928.7	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3904.0	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TMS,isomer #10	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3855.0	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3915.3	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3864.3	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3909.6	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3859.6	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TMS,isomer #6	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3879.6	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TMS,isomer #7	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3901.2	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TMS,isomer #8	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3841.2	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TMS,isomer #9	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3864.9	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,4TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3870.5	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,4TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3831.3	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,4TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3844.8	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,4TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3839.1	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,4TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3829.3	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,5TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3774.7	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,5TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3919.3	Standard non polar	33892256
6-Dehydrotestosterone glucuronide,5TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](C=CC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4545.1	Standard polar	33892256
6-Dehydrotestosterone glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@H]1O	4257.5	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H]1O	4266.1	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	4271.1	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	4239.9	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C=C[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CC[C@@H]12	4181.0	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4469.9	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O	4397.6	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4472.2	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4461.0	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C=C[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)[C@@]3(C)CC[C@@H]12	4348.8	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4462.0	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H]1O[Si](C)(C)C(C)(C)C	4466.5	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C=C[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)[C@@]3(C)CC[C@@H]12	4339.4	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4469.2	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C=C[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	4352.1	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4656.2	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4570.3	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4640.5	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4570.6	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H]1O[Si](C)(C)C(C)(C)C	4641.0	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C=C[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	4521.6	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C=C[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)[C@@]3(C)CC[C@@H]12	4498.6	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4650.1	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H]4C=CC5=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4555.0	Semi standard non polar	33892256
6-Dehydrotestosterone glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C=C[C@H]1[C@@H]3CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	4505.8	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 - 6-Dehydrotestosterone glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00nn-8475900000-d2a9fb2522c30bcc01b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Dehydrotestosterone glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-03di-2571029000-e30227184f6518cc3837	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Dehydrotestosterone glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 10V, Positive-QTOF	splash10-029j-0090600000-9a6513283af87b21bfa4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 20V, Positive-QTOF	splash10-00kr-0290000000-c870e8a6d429727f3037	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 40V, Positive-QTOF	splash10-014r-0490000000-b401337f15bf74b13c82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 10V, Negative-QTOF	splash10-03y0-1160900000-971a1dd5e3215654bcbe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 20V, Negative-QTOF	splash10-000i-1290200000-f9929913b33a733dc842	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 40V, Negative-QTOF	splash10-052r-3090000000-634b272be216e3adefea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 10V, Negative-QTOF	splash10-03di-0000900000-767f8320cdcc1ea28329	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 20V, Negative-QTOF	splash10-0550-9441300000-e0ab23e000185b9e9818	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 40V, Negative-QTOF	splash10-0avj-8091000000-0f9a83413da1b0688cc7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 10V, Positive-QTOF	splash10-014r-0190600000-cd0edf11a027f5c11bf4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 20V, Positive-QTOF	splash10-02t9-0982200000-a8402fd42a53c27b0400	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Dehydrotestosterone glucuronide 40V, Positive-QTOF	splash10-02ti-1941000000-39dfcf5ab8dd1a410dd4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

32709

Food Biomarker Ontology

Not Available

VMH ID

THYM

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B10

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Enzyme Details

5. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

6. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

7. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

8. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

9. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

10. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Showing metabocard for 6-Dehydrotestosterone glucuronide (HMDB0010337)

MOL for HMDB0010337 (6-Dehydrotestosterone glucuronide)

3D MOL for HMDB0010337 (6-Dehydrotestosterone glucuronide)

3D SDF for HMDB0010337 (6-Dehydrotestosterone glucuronide)

3D-SDF for HMDB0010337 (6-Dehydrotestosterone glucuronide)

PDB for HMDB0010337 (6-Dehydrotestosterone glucuronide)

3D PDB for HMDB0010337 (6-Dehydrotestosterone glucuronide)

SMILES for HMDB0010337 (6-Dehydrotestosterone glucuronide)

INCHI for HMDB0010337 (6-Dehydrotestosterone glucuronide)

Structure for HMDB0010337 (6-Dehydrotestosterone glucuronide)

3D Structure for HMDB0010337 (6-Dehydrotestosterone glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes