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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (12) Show 12 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-16 08:17:26 UTC

Update Date

2021-09-14 15:18:59 UTC

HMDB ID

HMDB0010349

Secondary Accession Numbers

HMDB10349

Metabolite Identification

Common Name

Estradiol-17alpha 3-D-glucuronoside

Description

Estradiol-17alpha 3-D-glucuronoside, also known as 17alpha-estradiol 3-glucuronide, 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. Thus, estradiol-17alpha 3-D-glucuronoside is considered to be a steroid conjugate. Based on a literature review very few articles have been published on Estradiol-17alpha 3-D-glucuronoside.

Structure

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


  Mrv0541 02241200512D          

 35 39  0  0  1  0            999 V2000
   21.7893   -3.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3031   -6.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8741   -6.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3095   -5.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8838   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4516   -5.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4421   -7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7324   -6.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   -4.2637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7524   -5.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0379   -5.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3235   -5.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5330   -4.0123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0379   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5330   -5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3235   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0145   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0512   -6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5727   -5.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3103   -6.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5661   -6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8081   -5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7944   -6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0261   -5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0191   -6.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5903   -6.3665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5934   -5.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8805   -5.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1645   -5.5360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1613   -6.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4453   -6.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0553   -4.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8397   -5.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3461   -5.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 26  1  0  0  0  0
 27  2  1  6  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
 28  4  1  1  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
  7 32  1  0  0  0  0
  8 32  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
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 11 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END

HMDB0010349
     RDKit          3D
Estradiol-17alpha 3-D-glucuronoside
 64 68  0  0  0  0  0  0  0  0999 V2000
   -4.7851   -1.2676   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -0.1635   -0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4819    1.1365   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.0847   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    0.7923   -0.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8671    0.8588   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.9787   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.1264   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.1198   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    1.3206   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    0.4942   -0.0898 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1857    1.1642    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    0.2267    1.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0316    0.9047    2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582    0.2735    2.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    2.2957    2.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -0.8643    0.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8219   -2.0727    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -0.4901   -0.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5900    0.2398   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    0.1998   -1.3066 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4941   -0.5183   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0143    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -0.1390    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -1.3903    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.0475    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.5904    0.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2652   -0.4278    0.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0024   -1.5977    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -1.2102    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -0.1614   -0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6579    1.1195    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -0.9306   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830   -2.1649   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -1.6477   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    1.9912   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.2945   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    2.0404   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.2993   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    1.5236    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    2.8099   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    3.0104   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -0.4258    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767   -0.2479    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    2.9320    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -1.0143    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299   -2.3470    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   -1.4491   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6255    1.0487   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.2024   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.1361   -2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7736    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -1.7477    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.1303    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -1.9337    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -0.2004    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.2582   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    0.4416    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -1.7144    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -2.5558    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748   -2.0742    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139   -0.6951    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204   -0.4533   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453    1.6240   -0.5703 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28  2  1  0
 31  2  1  0
 27  5  1  0
 24  6  1  0
 21 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  7 41  1  0
  8 42  1  0
 11 43  1  1
 13 44  1  1
 16 45  1  0
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 18 47  1  0
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 28 58  1  1
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 30 61  1  0
 30 62  1  0
 31 63  1  6
 32 64  1  0
M  END


  Mrv0541 02241200512D          

 35 39  0  0  1  0            999 V2000
   21.7893   -3.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3031   -6.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8741   -6.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3095   -5.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8838   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4516   -5.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4421   -7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7324   -6.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   -4.2637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7524   -5.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0379   -5.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3235   -5.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5330   -4.0123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0379   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5330   -5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3235   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0145   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0512   -6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5727   -5.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3103   -6.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5661   -6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8081   -5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7944   -6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0261   -5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0191   -6.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5903   -6.3665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5934   -5.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8805   -5.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1645   -5.5360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1613   -6.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4453   -6.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0553   -4.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8397   -5.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3461   -5.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 26  1  0  0  0  0
 27  2  1  6  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
 28  4  1  1  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
  7 32  1  0  0  0  0
  8 32  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
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 11 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0010349

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1

> <INCHI_KEY>
MUOHJTRCBBDUOW-FNUZHIFDSA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.5061

> <EXACT_MASS>
448.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.425330406916174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.7977077730000004

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821230699406

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3003535897009564

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8838739528848581

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
111.91649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17α-estradiol 3-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010349
     RDKit          3D
Estradiol-17alpha 3-D-glucuronoside
 64 68  0  0  0  0  0  0  0  0999 V2000
   -4.7851   -1.2676   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -0.1635   -0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4819    1.1365   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.0847   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    0.7923   -0.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8671    0.8588   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.9787   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.1264   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.1198   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    1.3206   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    0.4942   -0.0898 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1857    1.1642    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    0.2267    1.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0316    0.9047    2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582    0.2735    2.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    2.2957    2.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -0.8643    0.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8219   -2.0727    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -0.4901   -0.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5900    0.2398   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    0.1998   -1.3066 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4941   -0.5183   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0143    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -0.1390    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -1.3903    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.0475    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.5904    0.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2652   -0.4278    0.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0024   -1.5977    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -1.2102    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -0.1614   -0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6579    1.1195    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -0.9306   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830   -2.1649   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -1.6477   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    1.9912   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.2945   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    2.0404   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.2993   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    1.5236    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    2.8099   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    3.0104   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -0.4258    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767   -0.2479    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    2.9320    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -1.0143    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299   -2.3470    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   -1.4491   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6255    1.0487   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.2024   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.1361   -2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7736    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -1.7477    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.1303    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -1.9337    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -0.2004    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.2582   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    0.4416    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -1.7144    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -2.5558    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748   -2.0742    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139   -0.6951    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204   -0.4533   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453    1.6240   -0.5703 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28  2  1  0
 31  2  1  0
 27  5  1  0
 24  6  1  0
 21 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  7 41  1  0
  8 42  1  0
 11 43  1  1
 13 44  1  1
 16 45  1  0
 17 46  1  1
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  6
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  6
 28 58  1  1
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  6
 32 64  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      40.673  -6.026   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.432 -12.659   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      27.765 -12.649   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.444  -9.580   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.783  -8.029   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.110  -9.559   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.092 -14.179   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.767 -11.864   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      38.738  -7.959   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.738  -9.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.404 -10.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.071  -9.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.195  -7.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.404  -7.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.195  -9.968   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.071  -7.959   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.094  -8.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.429 -11.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.738  -6.419   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.669 -10.280   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.046 -12.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.657 -11.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.242  -9.411   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.216 -12.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.782 -10.224   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.769 -11.895   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.102 -11.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.108 -10.344   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.777  -9.569   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.440 -10.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.434 -11.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.098 -12.639   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      37.437  -8.483   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      38.901 -11.030   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      36.113 -10.908   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   26   27                                                       
CONECT    3   27   31                                                       
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   32                                                            
CONECT    8   32                                                            
CONECT    9   10   13   14   19                                             
CONECT   10    9   11   15   34                                             
CONECT   11   10   12   18   33                                             
CONECT   12   11   16   20   35                                             
CONECT   13    1    9   17                                                  
CONECT   14    9   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   13   15                                                       
CONECT   18   11   21                                                       
CONECT   19    9                                                            
CONECT   20   12   22   23                                                  
CONECT   21   18   22                                                       
CONECT   22   20   21   24                                                  
CONECT   23   20   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   26                                                       
CONECT   26    2   24   25                                                  
CONECT   27    2    3   28                                                  
CONECT   28    4   27   29                                                  
CONECT   29    5   28   30                                                  
CONECT   30    6   29   31                                                  
CONECT   31    3   30   32                                                  
CONECT   32    7    8   31                                                  
CONECT   33   11                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0010349
HETATM    1  C1  UNL     1      -4.785  -1.268  -1.841  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.971  -0.164  -0.860  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.482   1.137  -1.381  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.989   1.085  -1.555  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.325   0.792  -0.247  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.867   0.859  -0.276  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.275   1.979  -0.822  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.098   2.126  -0.891  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.940   1.120  -0.398  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.288   1.321  -0.494  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.325   0.494  -0.090  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.186   1.164   0.813  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.944   0.227   1.504  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.032   0.905   2.258  1.00  0.00           C  
HETATM   15  O3  UNL     1       7.858   0.274   2.965  1.00  0.00           O  
HETATM   16  O4  UNL     1       7.187   2.296   2.216  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.462  -0.864   0.602  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.822  -2.073   0.838  1.00  0.00           O  
HETATM   19  C14 UNL     1       6.438  -0.490  -0.847  1.00  0.00           C  
HETATM   20  O6  UNL     1       7.590   0.240  -1.214  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.200   0.200  -1.307  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.494  -0.518  -2.269  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.321   0.014   0.140  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.058  -0.139   0.212  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.621  -1.390   0.822  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.997  -1.047   1.352  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.827  -0.590   0.199  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.265  -0.428   0.466  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.002  -1.598   0.979  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.457  -1.210   0.691  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.403  -0.161  -0.401  1.00  0.00           C  
HETATM   32  O8  UNL     1      -6.658   1.120   0.122  1.00  0.00           O  
HETATM   33  H1  UNL     1      -4.223  -0.931  -2.737  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.283  -2.165  -1.431  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.774  -1.648  -2.234  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.719   1.991  -0.744  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.912   1.295  -2.411  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.590   2.040  -1.963  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.661   0.299  -2.277  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.743   1.524   0.503  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.852   2.810  -1.228  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.547   3.010  -1.322  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.942  -0.426   0.352  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.277  -0.248   2.254  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.573   2.932   2.705  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.542  -1.014   0.882  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.030  -2.347   1.771  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.523  -1.449  -1.435  1.00  0.00           H  
HETATM   49  H17 UNL     1       7.625   1.049  -0.635  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.487   1.202  -1.710  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.865   0.136  -2.706  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.952  -0.774   0.526  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.012  -1.748   1.665  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.669  -2.130   0.002  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.447  -1.934   1.845  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.871  -0.200   2.059  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.620  -1.258  -0.671  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.450   0.442   1.124  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.845  -1.714   2.081  1.00  0.00           H  
HETATM   60  H28 UNL     1      -4.762  -2.556   0.522  1.00  0.00           H  
HETATM   61  H29 UNL     1      -7.075  -2.074   0.433  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.814  -0.695   1.631  1.00  0.00           H  
HETATM   63  H31 UNL     1      -7.120  -0.453  -1.174  1.00  0.00           H  
HETATM   64  H32 UNL     1      -7.145   1.624  -0.570  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   28   31
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   27   40
CONECT    6    7    7   24
CONECT    7    8   41
CONECT    8    9    9   42
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   21   43
CONECT   12   13
CONECT   13   14   17   44
CONECT   14   15   15   16
CONECT   16   45
CONECT   17   18   19   46
CONECT   18   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   50
CONECT   22   51
CONECT   23   24   24   52
CONECT   24   25
CONECT   25   26   53   54
CONECT   26   27   55   56
CONECT   27   28   57
CONECT   28   29   58
CONECT   29   30   59   60
CONECT   30   31   61   62
CONECT   31   32   63
CONECT   32   64
END

HMDB0010349
     RDKit          3D
Estradiol-17alpha 3-D-glucuronoside
 64 68  0  0  0  0  0  0  0  0999 V2000
   -4.7851   -1.2676   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -0.1635   -0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4819    1.1365   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.0847   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    0.7923   -0.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8671    0.8588   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.9787   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.1264   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.1198   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    1.3206   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    0.4942   -0.0898 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1857    1.1642    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    0.2267    1.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0316    0.9047    2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582    0.2735    2.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    2.2957    2.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -0.8643    0.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8219   -2.0727    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -0.4901   -0.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5900    0.2398   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    0.1998   -1.3066 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4941   -0.5183   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0143    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -0.1390    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -1.3903    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.0475    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.5904    0.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2652   -0.4278    0.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0024   -1.5977    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -1.2102    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -0.1614   -0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6579    1.1195    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -0.9306   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830   -2.1649   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -1.6477   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    1.9912   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.2945   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    2.0404   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.2993   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    1.5236    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    2.8099   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    3.0104   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -0.4258    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767   -0.2479    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725    2.9320    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -1.0143    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299   -2.3470    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   -1.4491   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6255    1.0487   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.2024   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.1361   -2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7736    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -1.7477    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.1303    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -1.9337    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -0.2004    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.2582   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    0.4416    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -1.7144    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -2.5558    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748   -2.0742    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139   -0.6951    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204   -0.4533   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453    1.6240   -0.5703 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28  2  1  0
 31  2  1  0
 27  5  1  0
 24  6  1  0
 21 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  7 41  1  0
  8 42  1  0
 11 43  1  1
 13 44  1  1
 16 45  1  0
 17 46  1  1
 18 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  6
 22 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  6
 28 58  1  1
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  6
 32 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17alpha-Estradiol 3-glucuronide	ChEBI
17a-Estradiol 3-glucuronide	Generator
17Α-estradiol 3-glucuronide	Generator
Estradiol-17a 3-D-glucuronoside	Generator
Estradiol-17α 3-D-glucuronoside	Generator
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid	HMDB
17a-Estradiol 3-glucosiduronate	HMDB, Generator
17a-Estradiol 3-glucosiduronic acid	HMDB, Generator
17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronate	HMDB
17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronic acid	HMDB
17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-delta-glucopyranosiduronate	HMDB
17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-delta-glucopyranosiduronic acid	HMDB
17alpha-Estradiol 3-glucosiduronate	HMDB, Generator
17alpha-Estradiol 3-glucosiduronic acid	HMDB
17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate	HMDB
17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid	HMDB
17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronate	HMDB
17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronic acid	HMDB
Estradiol-17a 3-delta-glucuronoside	HMDB
Estradiol-17alpha 3-delta-glucuronoside	HMDB
Estradiol-17alpha 3-D-glucuronoside	ChEBI
17Α-estradiol 3-glucosiduronate	Generator
17Α-estradiol 3-glucosiduronic acid	Generator

Chemical Formula

C₂₄H₃₂O₈

Average Molecular Weight

448.5061

Monoisotopic Molecular Weight

448.209718

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

17α-estradiol 3-glucuronide

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3

InChI Identifier

InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1

InChI Key

MUOHJTRCBBDUOW-FNUZHIFDSA-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
Estrane-skeleton
Hydroxysteroid
17-hydroxysteroid
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Tetralin
Beta-hydroxy acid
Fatty acyl
Pyran
Benzenoid
Oxane
Monosaccharide
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

steroid glucosiduronic acid (CHEBI:15822 )
Glucuronides (LMST05010026 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010349)

Cellular substructure

Organ

Liver (HMDB: HMDB0010349)
Kidney (HMDB: HMDB0010349)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010349)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0010349)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010349)

Source

Endogenous

Endogenous (HMDB: HMDB0010349)

Animal

Animal (HMDB: HMDB0010349)

Exogenous

Food

Food (HMDB: HMDB0010349)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0010349)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0010349)

Lipid metabolism pathway (HMDB: HMDB0010349)

Cellular process

Cell signaling (HMDB: HMDB0010349)

Biochemical process

Lipid transport (HMDB: HMDB0010349)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010349)

Molecular messenger

Signaling molecule (HMDB: HMDB0010349)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010349)

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	0.35 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.92 m³·mol⁻¹	ChemAxon
Polarizability	47.43 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]+	202.957	31661259
DarkChem	[M-H]-	199.454	31661259
DeepCCS	[M-2H]-	238.139	30932474
DeepCCS	[M+Na]+	212.052	30932474
AllCCS	[M+H]+	207.2	32859911
AllCCS	[M+H-H2O]+	205.3	32859911
AllCCS	[M+NH4]+	208.9	32859911
AllCCS	[M+Na]+	209.4	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	200.7	32859911
AllCCS	[M+HCOO]-	201.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.94 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4066 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2152.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	466.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	507.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	198.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	920.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	496.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1460.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	357.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	192.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	142.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estradiol-17alpha 3-D-glucuronoside	[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	4271.1	Standard polar	33892256
Estradiol-17alpha 3-D-glucuronoside	[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	3814.9	Standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside	[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3	4058.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3872.6	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O	3866.5	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O	3873.5	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O	3869.8	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O	3824.3	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3813.3	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3843.1	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3844.5	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3851.3	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3851.1	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3841.7	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3855.0	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #7	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3860.5	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #8	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3834.2	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #9	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3860.3	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3836.9	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3860.2	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3826.7	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3831.7	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3861.6	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3855.5	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3857.8	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #7	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3850.3	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #8	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3856.1	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #9	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3869.4	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3860.4	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3866.9	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3875.5	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3890.5	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O	3878.3	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,5TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=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=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C	3878.6	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4[C@H]3CC[C@@]21C	4115.5	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@H]1O	4118.6	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)O[C@H](C(=O)O)[C@H]1O	4125.1	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4114.4	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O	4098.3	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4323.6	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4341.0	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4329.0	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O	4342.7	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4335.4	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4336.7	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4332.5	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4332.2	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@@H]1O[Si](C)(C)C(C)(C)C	4333.0	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4338.7	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4542.3	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4533.7	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4535.1	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4535.4	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4534.5	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4530.9	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4531.6	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4556.4	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4530.6	Semi standard non polar	33892256
Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4536.0	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 - Estradiol-17alpha 3-D-glucuronoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05o0-8117900000-bdd0040c22f30cb98ca6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17alpha 3-D-glucuronoside GC-MS (3 TMS) - 70eV, Positive	splash10-0fdt-6512049000-f32ee3781844f9f2a437	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 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 - Estradiol-17alpha 3-D-glucuronoside 10V, Positive-QTOF	splash10-05aj-0190800000-0169a74c505ba35b8d52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 20V, Positive-QTOF	splash10-0ab9-0190100000-ee17d0e62db863115f15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 40V, Positive-QTOF	splash10-0ab9-1790000000-cfbd3a992d3d5f84b746	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 10V, Negative-QTOF	splash10-0fdk-1251900000-1ec925ccac5515788fc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 20V, Negative-QTOF	splash10-0fk9-1291200000-d4d7a6e72daa5a090ad5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 40V, Negative-QTOF	splash10-00di-3190000000-957b40de6016e046a6e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 10V, Negative-QTOF	splash10-0002-0000900000-dbce777edf435a424ee4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 20V, Negative-QTOF	splash10-0002-2222900000-cdf3987eca3a9e28d21a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 40V, Negative-QTOF	splash10-0kgk-6193300000-8d16b4b751613c15d0cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 10V, Positive-QTOF	splash10-0002-0030900000-fe10dd4aa1baa46d3dde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 20V, Positive-QTOF	splash10-0a5a-0245900000-bb81ada0e7df1ba06f1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol-17alpha 3-D-glucuronoside 40V, Positive-QTOF	splash10-052b-1961000000-9417e71bf8ebf0444916	2021-09-22	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

FDB027501

KNApSAcK ID

Not Available

Chemspider ID

10160731

KEGG Compound ID

C04300

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11988264

PDB ID

Not Available

ChEBI ID

15822

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 12 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 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

8. 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

9. UDP-glucuronosyltransferase 2B17

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. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Enzyme Details

10. UDP-glucuronosyltransferase 1-6

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:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters

Showing metabocard for Estradiol-17alpha 3-D-glucuronoside (HMDB0010349)

MOL for HMDB0010349 (Estradiol-17alpha 3-D-glucuronoside)

3D MOL for HMDB0010349 (Estradiol-17alpha 3-D-glucuronoside)

3D SDF for HMDB0010349 (Estradiol-17alpha 3-D-glucuronoside)

3D-SDF for HMDB0010349 (Estradiol-17alpha 3-D-glucuronoside)

PDB for HMDB0010349 (Estradiol-17alpha 3-D-glucuronoside)

3D PDB for HMDB0010349 (Estradiol-17alpha 3-D-glucuronoside)

SMILES for HMDB0010349 (Estradiol-17alpha 3-D-glucuronoside)

INCHI for HMDB0010349 (Estradiol-17alpha 3-D-glucuronoside)

Structure for HMDB0010349 (Estradiol-17alpha 3-D-glucuronoside)

3D Structure for HMDB0010349 (Estradiol-17alpha 3-D-glucuronoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes