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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 16:06:56 UTC

Update Date

2021-09-14 15:18:56 UTC

HMDB ID

HMDB0010315

Secondary Accession Numbers

HMDB10315

Metabolite Identification

Common Name

4-Hydroxyandrostenedione glucuronide

Description

4-Hydroxyandrostenedione glucuronide is a natural human metabolite of 4-Hydroxyandrostenedione 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 02241200502D          

 34 38  0  0  1  0            999 V2000
   21.0375   -3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0457   -7.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5512   -6.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6167   -7.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0521   -9.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6262  -10.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1942   -9.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1846   -6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4749   -8.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2861   -5.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5716   -5.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0005   -5.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0005   -4.2783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8209   -5.5214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5716   -4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2861   -3.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2993   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7812   -5.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8142   -6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5584   -6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7812   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626   -4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0562   -5.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0005   -3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8272   -4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   -5.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0424   -6.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2673   -6.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328   -8.0745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3359   -8.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6230   -9.3147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9070   -8.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9038   -8.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1878   -7.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 27  1  0  0  0  0
 29  2  1  1  0  0  0
  3 28  2  0  0  0  0
  4 29  1  0  0  0  0
  4 33  1  0  0  0  0
 30  5  1  6  0  0  0
 31  6  1  1  0  0  0
 32  7  1  6  0  0  0
  8 34  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  1  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END

HMDB0010315
     RDKit          3D
4-Hydroxyandrostenedione glucuronide
 68 72  0  0  0  0  0  0  0  0999 V2000
   -4.4502   -1.9645   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -0.5234   -0.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6472    0.2707   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    0.9945   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    0.1796   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.2772    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -0.6372    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -1.1234    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.0335   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    0.3683   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -0.2568    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.4365    0.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1868    0.7885    0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    0.5914    1.0581 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1876    1.8684    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    1.9323    1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717    3.0434    1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431   -0.1078   -0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5197   -0.1943   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -1.4677   -0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0104   -2.1550   -1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -1.3532   -0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4894   -2.6225   -0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    1.4541   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    1.5645   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    2.4494   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    2.1158   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.6443   -1.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5517    0.2829   -2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    0.2024    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -0.4921    2.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -0.3775    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -0.4249    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1532   -0.3905   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -2.1575   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -2.6390    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.3507    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.4743   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086    0.9736   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    1.1065   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    1.9632   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -0.8562   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    1.3280    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.4982    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -0.0980    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -2.0112    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.4982    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.9662    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -0.1041    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    3.0191    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    0.5002   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259   -1.1030    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914   -2.0162    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -2.8180   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -1.0371   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -2.5478    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    2.4775   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.4627   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    2.4234    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    2.6999   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    0.0457   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -0.6117   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    1.1618   -3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    1.2373    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.5761    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    0.0061    3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831    0.6559    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582   -1.1643    2.5631 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
  6 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 30  2  1  0
 33  2  1  0
 28  5  1  0
 28  9  1  0
 22 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 12 48  1  1
 14 49  1  1
 17 50  1  0
 18 51  1  6
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  6
 23 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
M  END


  Mrv0541 02241200502D          

 34 38  0  0  1  0            999 V2000
   21.0375   -3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0457   -7.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5512   -6.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6167   -7.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0521   -9.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6262  -10.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1942   -9.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1846   -6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4749   -8.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2861   -5.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5716   -5.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0005   -5.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0005   -4.2783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8209   -5.5214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5716   -4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2861   -3.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2993   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7812   -5.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8142   -6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5584   -6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7812   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626   -4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0562   -5.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0005   -3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8272   -4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   -5.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0424   -6.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2673   -6.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328   -8.0745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3359   -8.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6230   -9.3147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9070   -8.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9038   -8.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1878   -7.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 27  1  0  0  0  0
 29  2  1  1  0  0  0
  3 28  2  0  0  0  0
  4 29  1  0  0  0  0
  4 33  1  0  0  0  0
 30  5  1  6  0  0  0
 31  6  1  1  0  0  0
 32  7  1  6  0  0  0
  8 34  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  1  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0010315

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(=O)CC[C@]34C)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O9/c1-24-10-8-15(26)20(33-23-19(30)17(28)18(29)21(34-23)22(31)32)14(24)4-3-11-12-5-6-16(27)25(12,2)9-7-13(11)24/h11-13,17-19,21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11?,12?,13?,17-,18-,19+,21-,23+,24+,25-/m0/s1

> <INCHI_KEY>
JIKFCHILHFFTSH-NRIFOQJISA-N

> <FORMULA>
C25H34O9

> <MOLECULAR_WEIGHT>
478.5321

> <EXACT_MASS>
478.220282686

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.35710479542668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.429433100000002

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216648770283344

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4999583535579823

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868283467138827

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
117.85559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010315
     RDKit          3D
4-Hydroxyandrostenedione glucuronide
 68 72  0  0  0  0  0  0  0  0999 V2000
   -4.4502   -1.9645   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -0.5234   -0.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6472    0.2707   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    0.9945   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    0.1796   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.2772    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -0.6372    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -1.1234    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.0335   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    0.3683   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -0.2568    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.4365    0.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1868    0.7885    0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    0.5914    1.0581 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1876    1.8684    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    1.9323    1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717    3.0434    1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431   -0.1078   -0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5197   -0.1943   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -1.4677   -0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0104   -2.1550   -1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -1.3532   -0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4894   -2.6225   -0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    1.4541   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    1.5645   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    2.4494   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    2.1158   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.6443   -1.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5517    0.2829   -2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    0.2024    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -0.4921    2.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -0.3775    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -0.4249    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1532   -0.3905   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -2.1575   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -2.6390    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.3507    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.4743   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086    0.9736   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    1.1065   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    1.9632   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -0.8562   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    1.3280    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.4982    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -0.0980    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -2.0112    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.4982    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.9662    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -0.1041    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    3.0191    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    0.5002   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259   -1.1030    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914   -2.0162    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -2.8180   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -1.0371   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -2.5478    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    2.4775   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.4627   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    2.4234    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    2.6999   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    0.0457   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -0.6117   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    1.1618   -3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    1.2373    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.5761    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    0.0061    3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831    0.6559    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582   -1.1643    2.5631 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
  6 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 30  2  1  0
 33  2  1  0
 28  5  1  0
 28  9  1  0
 22 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 12 48  1  1
 14 49  1  1
 17 50  1  0
 18 51  1  6
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  6
 23 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  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      39.270  -6.053   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.819 -14.297   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.029 -12.687   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      29.151 -14.307   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.831 -17.377   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.169 -18.927   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      26.496 -17.398   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.478 -12.778   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      25.153 -15.093   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      36.001 -10.296   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.667  -9.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.334  -9.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.334  -7.986   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.266 -10.307   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.667  -7.986   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.001  -7.216   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.025 -11.900   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.792  -9.995   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.253 -11.911   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.642 -12.713   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.792  -7.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.690  -8.756   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.838  -9.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.334  -6.446   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.277  -8.767   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.378 -10.251   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.812 -12.757   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.366 -11.922   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.488 -15.072   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.494 -16.612   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.163 -17.387   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.826 -16.623   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.820 -15.083   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.484 -14.318   0.000  0.00  0.00           C+0
CONECT    1   21                                                            
CONECT    2   27   29                                                       
CONECT    3   28                                                            
CONECT    4   29   33                                                       
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   34                                                            
CONECT    9   34                                                            
CONECT   10   11   12   17                                                  
CONECT   11   10   14   15                                                  
CONECT   12   10   13   18                                                  
CONECT   13   12   16   21   24                                             
CONECT   14   11   19   23   25                                             
CONECT   15   11   16                                                       
CONECT   16   13   15                                                       
CONECT   17   10   20                                                       
CONECT   18   12   22                                                       
CONECT   19   14   20   27                                                  
CONECT   20   17   19                                                       
CONECT   21    1   13   22                                                  
CONECT   22   18   21                                                       
CONECT   23   14   26                                                       
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   23   28                                                       
CONECT   27    2   19   28                                                  
CONECT   28    3   26   27                                                  
CONECT   29    2    4   30                                                  
CONECT   30    5   29   31                                                  
CONECT   31    6   30   32                                                  
CONECT   32    7   31   33                                                  
CONECT   33    4   32   34                                                  
CONECT   34    8    9   33                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0010315
HETATM    1  C1  UNL     1      -4.450  -1.964  -0.236  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.766  -0.523  -0.070  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.647   0.271  -1.346  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.321   0.994  -1.452  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.260   0.180  -0.751  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.503   0.277   0.740  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.658  -0.637   1.559  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.471  -1.123   0.721  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.055  -0.033  -0.125  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.340   0.368  -0.066  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.177  -0.257   0.807  1.00  0.00           O  
HETATM   12  C11 UNL     1       3.547  -0.437   0.770  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.187   0.788   0.756  1.00  0.00           O  
HETATM   14  C12 UNL     1       5.521   0.591   1.058  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.188   1.868   1.324  1.00  0.00           C  
HETATM   16  O3  UNL     1       7.399   1.932   1.619  1.00  0.00           O  
HETATM   17  O4  UNL     1       5.472   3.043   1.251  1.00  0.00           O  
HETATM   18  C14 UNL     1       6.143  -0.108  -0.144  1.00  0.00           C  
HETATM   19  O5  UNL     1       7.520  -0.194  -0.022  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.516  -1.468  -0.243  1.00  0.00           C  
HETATM   21  O6  UNL     1       6.010  -2.155  -1.348  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.024  -1.353  -0.336  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.489  -2.622  -0.061  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.681   1.454  -0.971  1.00  0.00           C  
HETATM   25  O8  UNL     1       2.876   1.564  -1.339  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.712   2.449  -1.495  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.648   2.116  -0.916  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.867   0.644  -1.071  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.552   0.283  -2.518  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.954   0.202   0.978  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.401  -0.492   2.227  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.925  -0.378   2.023  1.00  0.00           C  
HETATM   33  C25 UNL     1      -6.109  -0.425   0.553  1.00  0.00           C  
HETATM   34  O9  UNL     1      -7.153  -0.390  -0.036  1.00  0.00           O  
HETATM   35  H1  UNL     1      -4.352  -2.157  -1.345  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.307  -2.639   0.063  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.576  -2.351   0.278  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.662  -0.474  -2.186  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.509   0.974  -1.432  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.030   1.107  -2.528  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.443   1.963  -0.942  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.349  -0.856  -1.137  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.170   1.328   1.004  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.153  -1.498   1.997  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.176  -0.098   2.429  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.768  -2.011   0.111  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.282  -1.498   1.443  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.852  -0.966   1.723  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.639  -0.104   1.927  1.00  0.00           H  
HETATM   50  H16 UNL     1       4.484   3.019   1.469  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.916   0.500  -1.044  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.826  -1.103   0.212  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.791  -2.016   0.697  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.330  -2.818  -1.624  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.723  -1.037  -1.340  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.658  -2.548   0.502  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.686   2.478  -2.602  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.995   3.463  -1.100  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.578   2.423   0.170  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.464   2.700  -1.404  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.526   0.046  -2.631  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.167  -0.612  -2.759  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.839   1.162  -3.131  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.412   1.237   1.024  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.194  -1.576   2.237  1.00  0.00           H  
HETATM   66  H32 UNL     1      -4.088   0.006   3.154  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.183   0.656   2.365  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.458  -1.164   2.563  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   30   33
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   28   42
CONECT    6    7   30   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   10   28
CONECT   10   11   24
CONECT   11   12
CONECT   12   13   22   48
CONECT   13   14
CONECT   14   15   18   49
CONECT   15   16   16   17
CONECT   17   50
CONECT   18   19   20   51
CONECT   19   52
CONECT   20   21   22   53
CONECT   21   54
CONECT   22   23   55
CONECT   23   56
CONECT   24   25   25   26
CONECT   26   27   57   58
CONECT   27   28   59   60
CONECT   28   29
CONECT   29   61   62   63
CONECT   30   31   64
CONECT   31   32   65   66
CONECT   32   33   67   68
CONECT   33   34   34
END

HMDB0010315
     RDKit          3D
4-Hydroxyandrostenedione glucuronide
 68 72  0  0  0  0  0  0  0  0999 V2000
   -4.4502   -1.9645   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -0.5234   -0.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6472    0.2707   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    0.9945   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    0.1796   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.2772    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -0.6372    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -1.1234    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.0335   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    0.3683   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -0.2568    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.4365    0.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1868    0.7885    0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    0.5914    1.0581 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1876    1.8684    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    1.9323    1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717    3.0434    1.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431   -0.1078   -0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5197   -0.1943   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -1.4677   -0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0104   -2.1550   -1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -1.3532   -0.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4894   -2.6225   -0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    1.4541   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    1.5645   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    2.4494   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    2.1158   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.6443   -1.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5517    0.2829   -2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    0.2024    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -0.4921    2.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -0.3775    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -0.4249    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1532   -0.3905   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -2.1575   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -2.6390    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.3507    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.4743   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086    0.9736   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    1.1065   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    1.9632   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -0.8562   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    1.3280    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.4982    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -0.0980    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -2.0112    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.4982    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.9662    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -0.1041    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    3.0191    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    0.5002   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259   -1.1030    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914   -2.0162    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -2.8180   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -1.0371   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -2.5478    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    2.4775   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.4627   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    2.4234    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    2.6999   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    0.0457   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -0.6117   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    1.1618   -3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    1.2373    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.5761    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    0.0061    3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831    0.6559    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582   -1.1643    2.5631 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
  6 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 30  2  1  0
 33  2  1  0
 28  5  1  0
 28  9  1  0
 22 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 12 48  1  1
 14 49  1  1
 17 50  1  0
 18 51  1  6
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  6
 23 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4-Dimechol-8,14,24-trienol	HMDB
4,4-Dimethylcholesta-8(9),14,24-trien-3beta-ol	HMDB
4,4-Dimethylcholesta-8(9),14,24-trien-3b-ol	HMDB
4,4-Dimethylcholesta-8(9),14,24-trien-3β-ol	HMDB
(3beta,5alpha)-4,4-Dimethyl-cholesta-8,14,24-trien-3-ol	HMDB
(3beta,5alpha)-4,4-Dimethylcholesta-8,14,24-trien-3-ol	HMDB
4,4'-Dimethyl cholesta-8,14,24-triene-3-beta-ol	HMDB
4,4-Dimethyl-5-alpha-cholesta-8,14,24-trien-3-beta-ol	HMDB
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3-ol	HMDB
4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol	HMDB
4,4-Dimethyl-cholesta-8,14,24-trienol	HMDB
FF-MAS	HMDB
Follicular fluid meiosis activating sterol	HMDB
4-HADG	HMDB
4-Hydroxy-4-androstene-3,17-dione glucuronide	HMDB
4-Hydroxyandrost-4-ene-3,17-dione glucuronide	HMDB
(2S,3S,4S,5R,6S)-6-{[(2R,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
HAD-glucuronide	HMDB
4-Hydroxyandrostenedione glucuronide	MeSH

Chemical Formula

C₂₅H₃₄O₉

Average Molecular Weight

478.5321

Monoisotopic Molecular Weight

478.220282686

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(2R,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[(2R,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(=O)CC[C@]34C)C1CCC2=O

InChI Identifier

InChI=1S/C25H34O9/c1-24-10-8-15(26)20(33-23-19(30)17(28)18(29)21(34-23)22(31)32)14(24)4-3-11-12-5-6-16(27)25(12,2)9-7-13(11)24/h11-13,17-19,21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11?,12?,13?,17-,18-,19+,21-,23+,24+,25-/m0/s1

InChI Key

JIKFCHILHFFTSH-NRIFOQJISA-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-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
17-oxosteroid
Delta-4-steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Beta-hydroxy acid
Pyran
Hydroxy acid
Monosaccharide
Oxane
Ketone
Secondary alcohol
Cyclic ketone
Acetal
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0010315)
Kidney (HMDB: HMDB0010315)

Biofluid or Excreta

Non-excretory biofluid

Blood (HMDB: HMDB0010315)

Excreta

Urine (HMDB: HMDB0010315)

Blood (HMDB: HMDB0010315)
Urine (HMDB: HMDB0010315)

Cellular substructure

Tissue substructure

Hepatic tissue (HMDB: HMDB0010315)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010315)

Source

Endogenous

Endogenous (HMDB: HMDB0010315)

Animal

Animal (HMDB: HMDB0010315)

Exogenous

Food

Food (HMDB: HMDB0010315)

Animal origin

Swine

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Bovine

Venison

Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)
Deer (FooDB: FOOD00524)

Poultry

Chicken (FooDB: FOOD00329)
Guinea hen (FooDB: FOOD00373)
Mallard duck (FooDB: FOOD00353)
Greylag goose (FooDB: FOOD00368)
Emu (FooDB: FOOD00360)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Ostrich (FooDB: FOOD00422)
Turkey (FooDB: FOOD00494)
Squab (FooDB: FOOD00481)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Lagomorph

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0010315)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010315)

Cellular process

Cell signaling (HMDB: HMDB0010315)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010315)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010315)

Molecular messenger

Signaling molecule (HMDB: HMDB0010315)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010315)

Emulsifier (HMDB: HMDB0010315)

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	0.65 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.43	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.86 m³·mol⁻¹	ChemAxon
Polarizability	49.36 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
DarkChem	[M+H]+	209.134	31661259
DarkChem	[M-H]-	200.369	31661259
DeepCCS	[M-2H]-	244.448	30932474
DeepCCS	[M+Na]+	218.635	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.6	32859911
AllCCS	[M+NH4]+	214.8	32859911
AllCCS	[M+Na]+	215.3	32859911
AllCCS	[M-H]-	206.0	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	208.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyandrostenedione glucuronide	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(=O)CC[C@]34C)C1CCC2=O	3888.9	Standard polar	33892256
4-Hydroxyandrostenedione glucuronide	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(=O)CC[C@]34C)C1CCC2=O	3614.3	Standard non polar	33892256
4-Hydroxyandrostenedione glucuronide	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(=O)CC[C@]34C)C1CCC2=O	4203.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyandrostenedione glucuronide,1TMS,isomer #1	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C(=O)CC[C@@]43C)C1CCC2=O	3994.0	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,1TMS,isomer #2	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C(=O)CC[C@@]43C)C1CCC2=O	4024.3	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,1TMS,isomer #3	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CCC2=O	4014.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,1TMS,isomer #4	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@@]43C)C1CCC2=O	3965.2	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,1TMS,isomer #5	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3959.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,1TMS,isomer #6	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3869.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #1	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C(=O)CC[C@@]43C)C1CCC2=O	3957.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #10	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CCC2=O	3968.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #11	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3932.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #12	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3821.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #13	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3891.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #14	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3802.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #15	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3800.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #2	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C(=O)CC[C@@]43C)C1CCC2=O	3996.6	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #3	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CCC2=O	4000.6	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #4	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3925.3	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #5	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3815.4	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #6	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C(=O)CC[C@@]43C)C1CCC2=O	3987.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #7	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CCC2=O	4008.0	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #8	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3950.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TMS,isomer #9	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3842.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #1	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O)C(=O)CC[C@@]43C)C1CCC2=O	3966.2	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #10	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3746.9	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #11	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CCC2=O	3990.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #12	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3886.0	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #13	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3768.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #14	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3928.9	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #15	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3802.6	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #16	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3757.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #17	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3885.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #18	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3765.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #19	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3750.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #2	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CCC2=O	3970.1	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #20	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3709.4	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #3	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3881.4	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #4	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3763.3	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #5	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CCC2=O	3976.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #6	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3909.6	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #7	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3785.3	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #8	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3916.3	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TMS,isomer #9	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3793.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #1	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CCC2=O	3966.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #10	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3726.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #11	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3912.9	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #12	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3776.9	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #13	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3697.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #14	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3732.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #15	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3709.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #2	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3886.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #3	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3757.9	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #4	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3887.1	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #5	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3760.6	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #6	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3706.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #7	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3905.1	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #8	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3786.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,4TMS,isomer #9	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3720.3	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #1	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3879.3	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #1	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	3980.3	Standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #1	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CCC2=O	4470.3	Standard polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #2	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3754.9	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #2	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3848.1	Standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #2	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O[Si](C)(C)C)C(=O)CC[C@@]43C)C1CC=C2O[Si](C)(C)C	4367.7	Standard polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #3	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3705.4	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #3	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3863.0	Standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #3	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[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]5O)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	4533.3	Standard polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #4	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3700.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #4	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3880.6	Standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #4	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	4522.1	Standard polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #5	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3710.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #5	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3855.4	Standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #5	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	4527.5	Standard polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #6	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3716.4	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #6	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	3863.9	Standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,5TMS,isomer #6	C[C@]12CCC3C(CCC4=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@@]43C)C1CC=C2O[Si](C)(C)C	4533.2	Standard polar	33892256
4-Hydroxyandrostenedione glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O)[C@H]1O	4217.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)O[C@H](C(=O)O)[C@H]1O	4258.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4240.9	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O	4220.4	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CCC1C3CCC(=O)[C@@]3(C)CCC12	4165.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(=O)CC[C@]4(C)C3CC[C@]12C	4078.2	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4408.7	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4422.0	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C(=O)CC[C@]4(C)C3CC[C@]12C	4245.2	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CCC1C3CCC(=O)[C@@]3(C)CCC12	4346.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O	4239.9	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4317.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CCC1C3CC=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	4212.2	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4422.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4416.1	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)C(=O)CC[C@]4(C)C3CC[C@]12C	4230.8	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CCC1C3CCC(=O)[C@@]3(C)CCC12	4333.1	Semi standard non polar	33892256
4-Hydroxyandrostenedione 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](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	4431.6	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4442.0	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)C(=O)CC[C@]4(C)C3CC[C@]12C	4258.1	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CCC1C3CCC(=O)[C@@]3(C)CCC12	4357.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4599.9	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CCC1C3CC=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	4366.4	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4626.1	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)C(=O)CC[C@]4(C)C3CC[C@]12C	4425.3	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CCC1C3CCC(=O)[C@@]3(C)CCC12	4539.4	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4419.1	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4518.4	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CCC1C3CC=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	4373.0	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4418.2	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4519.6	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CCC1C3CC=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	4376.2	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4598.4	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CCC4[C@@]3(C)CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4349.6	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4408.3	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4506.6	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C3CCC4C5CCC(=O)[C@@]5(C)CCC4[C@@]3(C)CCC2=O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4604.6	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)C(=O)CC[C@]4(C)C3CC[C@]12C	4415.5	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CCC1C3CCC(=O)[C@@]3(C)CCC12	4526.3	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(O[C@@H]5O[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]5O)C(=O)CC[C@]4(C)C3CC[C@]12C	4401.9	Semi standard non polar	33892256
4-Hydroxyandrostenedione glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1O[C@@H]1O[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]1O)CCC1C3CCC(=O)[C@@]3(C)CCC12	4518.5	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 - 4-Hydroxyandrostenedione glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0itj-6234900000-7e9858fdc1726a19bad0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyandrostenedione glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0fir-2142109000-48e8cacf241f444628b6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyandrostenedione glucuronide GC-MS (TMS_4_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyandrostenedione glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyandrostenedione glucuronide GC-MS ("4-Hydroxyandrostenedione glucuronide,4TMS,#7" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 4-Hydroxyandrostenedione glucuronide 10V, Positive-QTOF	splash10-0w4i-0136900000-b454e0057f9380acfb08	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 20V, Positive-QTOF	splash10-0udi-0397100000-a93583b843d6c900a801	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 40V, Positive-QTOF	splash10-0f79-0591000000-d3e2020ce54eb4342b4f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 10V, Negative-QTOF	splash10-0fb9-2304900000-cf3ed832460033c45def	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 20V, Negative-QTOF	splash10-0udi-2229300000-9fae58d21ba4da933ffc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 40V, Negative-QTOF	splash10-0udi-9378000000-aa0c323a7afabf3e474a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 10V, Negative-QTOF	splash10-004i-0000900000-9f04d6d38373540b0572	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 20V, Negative-QTOF	splash10-004j-6901300000-5bbe4724ad15db1be228	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 40V, Negative-QTOF	splash10-0a4i-9232100000-7734723780a52b36f8ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 10V, Positive-QTOF	splash10-0h00-0123900000-5437939567b3bf78f5c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 20V, Positive-QTOF	splash10-01p9-2474900000-ba3615c42b83160f2697	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyandrostenedione glucuronide 40V, Positive-QTOF	splash10-016r-1915000000-8def64b1a8db201989d5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB027467

KNApSAcK ID

Not Available

Chemspider ID

113673

KEGG Compound ID

C11455

BioCyc ID

Not Available

BiGG ID

1454719

Wikipedia Link

Not Available

METLIN ID

5952

PubChem Compound

443212

PDB ID

Not Available

ChEBI ID

17813

Food Biomarker Ontology

Not Available

VMH ID

44MCTR

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 4-Hydroxyandrostenedione glucuronide (HMDB0010315)

MOL for HMDB0010315 (4-Hydroxyandrostenedione glucuronide)

3D MOL for HMDB0010315 (4-Hydroxyandrostenedione glucuronide)

3D SDF for HMDB0010315 (4-Hydroxyandrostenedione glucuronide)

3D-SDF for HMDB0010315 (4-Hydroxyandrostenedione glucuronide)

PDB for HMDB0010315 (4-Hydroxyandrostenedione glucuronide)

3D PDB for HMDB0010315 (4-Hydroxyandrostenedione glucuronide)

SMILES for HMDB0010315 (4-Hydroxyandrostenedione glucuronide)

INCHI for HMDB0010315 (4-Hydroxyandrostenedione glucuronide)

Structure for HMDB0010315 (4-Hydroxyandrostenedione glucuronide)

3D Structure for HMDB0010315 (4-Hydroxyandrostenedione glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes