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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (21) Show 21 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-16 08:28:35 UTC

Update Date

2021-09-14 15:39:03 UTC

HMDB ID

HMDB0010356

Secondary Accession Numbers

HMDB10356

Metabolite Identification

Common Name

Estriol 3-sulfate 16-glucuronide

Description

Estriol 3-sulfate 16-glucuronide is a natural human metabolite of Estriol 3-sulfate 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 02241200522D          

 40 44  0  0  1  0            999 V2000
   12.7894   -6.3580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -4.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   -3.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2762   -5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2137   -6.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5022   -6.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -7.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6887   -7.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9262   -5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9262   -6.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764   -5.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3741   -7.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047   -5.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9516   -4.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9516   -5.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2371   -5.4926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7322   -4.0037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5226   -5.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7322   -5.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2371   -3.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2137   -4.6676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5226   -4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2503   -6.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9516   -3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718   -5.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094   -6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652   -6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0072   -5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4512   -5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9935   -6.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -6.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2252   -5.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2183   -6.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4512   -6.8110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6887   -6.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2762   -6.8110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5137   -6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0258   -5.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2421   -4.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5800   -5.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
 21  2  1  6  0  0  0
  2 29  1  0  0  0  0
 17  3  1  1  0  0  0
  4 29  1  0  0  0  0
  4 35  1  0  0  0  0
 31  5  1  1  0  0  0
  6 33  1  0  0  0  0
 34  7  1  6  0  0  0
 36  8  1  1  0  0  0
  9 37  1  0  0  0  0
 10 37  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  6  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
M  END

HMDB0010356
     RDKit          3D
Estriol 3-sulfate 16-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.1456    2.6435    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    1.6999    0.8895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    1.2917    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    0.6638    2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -0.3087    1.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5006   -0.5710    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.0142    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.3231    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -1.1640    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -1.4087    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973   -0.4798   -0.6564 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7232    0.2742   -1.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    0.5152    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -1.5411   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -1.7037   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -1.4186    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -2.0580   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -1.3088   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.0182   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0613    0.4101    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6461    0.8533   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    1.5254   -0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7163    0.5250   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    0.5582   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -0.5318   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938   -1.5645   -0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7713   -2.8174   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318   -3.8571   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.8079   -2.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -1.2096   -0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7254   -1.8403    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864    0.2866   -0.3695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6364    0.9619   -1.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    0.7508    0.2766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9635    0.0557    1.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    2.2231    0.6850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1909    3.6028    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.2832    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    2.9054   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    3.6072    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    2.1780    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    0.5809    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    1.5117    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.1284    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -1.3105    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    0.6648    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    0.1477    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -1.8085   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -2.3610   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -3.1110   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -2.1298   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -1.9570   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -1.0286   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.6898   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.3787    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.5455   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.0445   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    2.2206   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    1.4524   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.7509    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -3.6779   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0265   -1.5362   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289   -1.4435    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2666    0.4642    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899    1.8805   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.8428    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753    0.7124    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    1.9903    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    3.8377   -0.4673 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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 20  2  1  0
 34 24  1  0
 36  2  1  0
 19  5  1  0
 16  6  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  7 46  1  0
  8 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  6
 20 55  1  1
 21 56  1  0
 21 57  1  0
 22 58  1  6
 24 59  1  0
 26 60  1  1
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  1
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  1  0
M  END


  Mrv0541 02241200522D          

 40 44  0  0  1  0            999 V2000
   12.7894   -6.3580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -4.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   -3.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2762   -5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2137   -6.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5022   -6.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -7.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6887   -7.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9262   -5.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9262   -6.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764   -5.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3741   -7.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047   -5.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9516   -4.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9516   -5.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2371   -5.4926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7322   -4.0037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5226   -5.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7322   -5.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2371   -3.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2137   -4.6676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5226   -4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2503   -6.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9516   -3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718   -5.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094   -6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652   -6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0072   -5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4512   -5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9935   -6.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   -6.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2252   -5.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2183   -6.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4512   -6.8110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6887   -6.0966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2762   -6.8110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5137   -6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0258   -5.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2421   -4.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5800   -5.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
 21  2  1  6  0  0  0
  2 29  1  0  0  0  0
 17  3  1  1  0  0  0
  4 29  1  0  0  0  0
  4 35  1  0  0  0  0
 31  5  1  1  0  0  0
  6 33  1  0  0  0  0
 34  7  1  6  0  0  0
 36  8  1  1  0  0  0
  9 37  1  0  0  0  0
 10 37  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  6  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0010356

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1

> <INCHI_KEY>
ATNWFRGUDKUYOG-SUPAOECSSA-N

> <FORMULA>
C24H32O12S

> <MOLECULAR_WEIGHT>
544.569

> <EXACT_MASS>
544.161447178

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.161200301858145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.9193667850010312

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4572795845089277

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.746981599743049

> <JCHEM_PKA_STRONGEST_BASIC>
-3.346062051897775

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999997

> <JCHEM_REFRACTIVITY>
123.53869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010356
     RDKit          3D
Estriol 3-sulfate 16-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.1456    2.6435    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    1.6999    0.8895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    1.2917    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    0.6638    2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -0.3087    1.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5006   -0.5710    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.0142    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.3231    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -1.1640    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -1.4087    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973   -0.4798   -0.6564 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7232    0.2742   -1.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    0.5152    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -1.5411   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -1.7037   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -1.4186    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -2.0580   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -1.3088   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.0182   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0613    0.4101    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6461    0.8533   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    1.5254   -0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7163    0.5250   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    0.5582   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -0.5318   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938   -1.5645   -0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7713   -2.8174   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318   -3.8571   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.8079   -2.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -1.2096   -0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7254   -1.8403    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864    0.2866   -0.3695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6364    0.9619   -1.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    0.7508    0.2766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9635    0.0557    1.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    2.2231    0.6850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1909    3.6028    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.2832    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    2.9054   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    3.6072    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    2.1780    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    0.5809    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    1.5117    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.1284    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -1.3105    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    0.6648    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    0.1477    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -1.8085   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -2.3610   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -3.1110   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -2.1298   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -1.9570   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -1.0286   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.6898   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.3787    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.5455   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.0445   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    2.2206   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    1.4524   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.7509    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -3.6779   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0265   -1.5362   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289   -1.4435    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2666    0.4642    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899    1.8805   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.8428    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753    0.7124    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    1.9903    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    3.8377   -0.4673 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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 20  2  1  0
 34 24  1  0
 36  2  1  0
 19  5  1  0
 16  6  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  7 46  1  0
  8 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  6
 20 55  1  1
 21 56  1  0
 21 57  1  0
 22 58  1  6
 24 59  1  0
 26 60  1  1
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  1
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  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  S   UNK     0      23.874 -11.868   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      37.406  -8.713   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.445  -6.010   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      39.716 -10.047   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.866 -11.380   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      25.204 -12.643   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      37.406 -14.048   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      40.486 -14.048   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      42.796 -10.047   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      42.796 -12.714   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      22.543 -11.093   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.098 -13.199   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      24.649 -10.538   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      33.510  -7.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.510  -9.483   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.176 -10.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.967  -7.474   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.842  -9.483   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.967  -9.952   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.176  -7.173   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.866  -8.713   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.842  -7.943   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.201 -11.857   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.510  -6.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.441 -10.263   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.818 -12.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.428 -11.868   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.013  -9.395   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.176 -10.047   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.988 -12.714   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.406 -11.380   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.554 -10.208   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.541 -11.879   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.176 -12.714   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.486 -11.380   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.716 -12.714   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.026 -11.380   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      33.648 -10.784   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      32.185  -8.589   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      30.949 -10.753   0.000  0.00  0.00           H+0
CONECT    1    6   11   12   13                                             
CONECT    2   21   29                                                       
CONECT    3   17                                                            
CONECT    4   29   35                                                       
CONECT    5   31                                                            
CONECT    6    1   33                                                       
CONECT    7   34                                                            
CONECT    8   36                                                            
CONECT    9   37                                                            
CONECT   10   37                                                            
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14   15   17   20   24                                             
CONECT   15   14   16   19   38                                             
CONECT   16   15   18   23   39                                             
CONECT   17    3   14   21                                                  
CONECT   18   16   22   25   40                                             
CONECT   19   15   21                                                       
CONECT   20   14   22                                                       
CONECT   21    2   17   19                                                  
CONECT   22   18   20                                                       
CONECT   23   16   26                                                       
CONECT   24   14                                                            
CONECT   25   18   27   28                                                  
CONECT   26   23   27                                                       
CONECT   27   25   26   30                                                  
CONECT   28   25   32                                                       
CONECT   29    2    4   31                                                  
CONECT   30   27   33                                                       
CONECT   31    5   29   34                                                  
CONECT   32   28   33                                                       
CONECT   33    6   30   32                                                  
CONECT   34    7   31   36                                                  
CONECT   35    4   36   37                                                  
CONECT   36    8   34   35                                                  
CONECT   37    9   10   35                                                  
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0010356
HETATM    1  C1  UNL     1       1.146   2.643   0.409  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.093   1.700   0.890  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.386   1.292   2.296  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.751   0.664   2.360  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.057  -0.309   1.293  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.501  -0.571   1.082  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.487  -0.014   1.859  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.800  -0.323   1.576  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.169  -1.164   0.552  1.00  0.00           C  
HETATM   10  O1  UNL     1       7.518  -1.409   0.353  1.00  0.00           O  
HETATM   11  S1  UNL     1       8.497  -0.480  -0.656  1.00  0.00           S  
HETATM   12  O2  UNL     1       7.723   0.274  -1.691  1.00  0.00           O  
HETATM   13  O3  UNL     1       9.295   0.515   0.136  1.00  0.00           O  
HETATM   14  O4  UNL     1       9.593  -1.541  -1.402  1.00  0.00           O  
HETATM   15  C10 UNL     1       5.159  -1.704  -0.204  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.811  -1.419   0.045  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.762  -2.058  -0.830  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.482  -1.309  -0.867  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.477  -0.018  -0.061  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.061   0.410   0.092  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.646   0.853  -1.134  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.868   1.525  -0.534  1.00  0.00           C  
HETATM   23  O5  UNL     1      -2.716   0.525  -0.116  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.973   0.558  -0.671  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.212  -0.532  -1.489  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.894  -1.565  -0.879  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.771  -2.817  -1.654  1.00  0.00           C  
HETATM   28  O7  UNL     1      -5.332  -3.857  -1.241  1.00  0.00           O  
HETATM   29  O8  UNL     1      -4.035  -2.808  -2.822  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.350  -1.210  -0.630  1.00  0.00           C  
HETATM   31  O9  UNL     1      -6.725  -1.840   0.554  1.00  0.00           O  
HETATM   32  C22 UNL     1      -6.386   0.287  -0.369  1.00  0.00           C  
HETATM   33  O10 UNL     1      -6.636   0.962  -1.564  1.00  0.00           O  
HETATM   34  C23 UNL     1      -5.090   0.751   0.277  1.00  0.00           C  
HETATM   35  O11 UNL     1      -4.964   0.056   1.476  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.303   2.223   0.685  1.00  0.00           C  
HETATM   37  O12 UNL     1      -1.191   3.603   0.477  1.00  0.00           O  
HETATM   38  H1  UNL     1       2.149   2.283   0.630  1.00  0.00           H  
HETATM   39  H2  UNL     1       1.034   2.905  -0.670  1.00  0.00           H  
HETATM   40  H3  UNL     1       1.018   3.607   0.956  1.00  0.00           H  
HETATM   41  H4  UNL     1       0.344   2.178   2.939  1.00  0.00           H  
HETATM   42  H5  UNL     1      -0.382   0.581   2.686  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.459   1.512   2.476  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.793   0.128   3.348  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.623  -1.310   1.597  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.252   0.665   2.696  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.552   0.148   2.226  1.00  0.00           H  
HETATM   48  H11 UNL     1      10.291  -1.808  -0.756  1.00  0.00           H  
HETATM   49  H12 UNL     1       5.424  -2.361  -1.007  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.589  -3.111  -0.518  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.236  -2.130  -1.844  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.615  -1.957  -0.546  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.236  -1.029  -1.921  1.00  0.00           H  
HETATM   54  H17 UNL     1       2.094   0.690  -0.627  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.508  -0.379   0.619  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.049   1.546  -1.737  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.946  -0.045  -1.738  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.318   2.221  -1.261  1.00  0.00           H  
HETATM   59  H22 UNL     1      -3.975   1.452  -1.365  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.388  -1.751   0.111  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.656  -3.678  -3.183  1.00  0.00           H  
HETATM   62  H25 UNL     1      -7.026  -1.536  -1.418  1.00  0.00           H  
HETATM   63  H26 UNL     1      -7.529  -1.444   0.966  1.00  0.00           H  
HETATM   64  H27 UNL     1      -7.267   0.464   0.283  1.00  0.00           H  
HETATM   65  H28 UNL     1      -6.990   1.880  -1.361  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.232   1.843   0.476  1.00  0.00           H  
HETATM   67  H30 UNL     1      -4.875   0.712   2.207  1.00  0.00           H  
HETATM   68  H31 UNL     1      -1.884   1.990   1.603  1.00  0.00           H  
HETATM   69  H32 UNL     1      -1.356   3.838  -0.467  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   20   36
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   19   45
CONECT    6    7    7   16
CONECT    7    8   46
CONECT    8    9    9   47
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   48
CONECT   15   16   16   49
CONECT   16   17
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54
CONECT   20   21   55
CONECT   21   22   56   57
CONECT   22   23   36   58
CONECT   23   24
CONECT   24   25   34   59
CONECT   25   26
CONECT   26   27   30   60
CONECT   27   28   28   29
CONECT   29   61
CONECT   30   31   32   62
CONECT   31   63
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   66
CONECT   35   67
CONECT   36   37   68
CONECT   37   69
END

HMDB0010356
     RDKit          3D
Estriol 3-sulfate 16-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.1456    2.6435    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    1.6999    0.8895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    1.2917    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    0.6638    2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568   -0.3087    1.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5006   -0.5710    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.0142    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.3231    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -1.1640    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -1.4087    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973   -0.4798   -0.6564 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7232    0.2742   -1.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    0.5152    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -1.5411   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -1.7037   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -1.4186    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -2.0580   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -1.3088   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.0182   -0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0613    0.4101    0.0922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6461    0.8533   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    1.5254   -0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7163    0.5250   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    0.5582   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -0.5318   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938   -1.5645   -0.8792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7713   -2.8174   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318   -3.8571   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.8079   -2.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -1.2096   -0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7254   -1.8403    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864    0.2866   -0.3695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6364    0.9619   -1.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    0.7508    0.2766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9635    0.0557    1.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    2.2231    0.6850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1909    3.6028    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.2832    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    2.9054   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    3.6072    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    2.1780    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    0.5809    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    1.5117    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.1284    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -1.3105    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    0.6648    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    0.1477    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -1.8085   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -2.3610   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -3.1110   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -2.1298   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -1.9570   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -1.0286   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.6898   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.3787    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.5455   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.0445   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    2.2206   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    1.4524   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.7509    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -3.6779   -3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0265   -1.5362   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5289   -1.4435    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2666    0.4642    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899    1.8805   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.8428    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753    0.7124    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    1.9903    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    3.8377   -0.4673 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  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 20  2  1  0
 34 24  1  0
 36  2  1  0
 19  5  1  0
 16  6  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  7 46  1  0
  8 47  1  0
 14 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  6
 20 55  1  1
 21 56  1  0
 21 57  1  0
 22 58  1  6
 24 59  1  0
 26 60  1  1
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  1
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Estriol 3-sulfuric acid 16-glucuronide	Generator
Estriol 3-sulphate 16-glucuronide	Generator
Estriol 3-sulphuric acid 16-glucuronide	Generator
(16alpha,17beta)-17-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-D-glucopyranosiduronic acid	HMDB
(16alpha,17beta)-17-Hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-delta-glucopyranosiduronic acid	HMDB
Estriol 3-sulfate 16-glucuronoside	HMDB
Estriol 3-sulfate 16alpha-glucuronide	HMDB
Estriol 3-sulfate 16alpha-glucuronoside	HMDB
Estriol 3-sulphate 16-glucuronoside	HMDB
Estriol 3-sulphate 16alpha-glucuronide	HMDB
Estriol 3-sulphate 16alpha-glucuronoside	HMDB
Estriol 3-sulfate 16-glucuronide, (16beta,17beta)-isomer	HMDB
Estriol-3-sulfate 16-glucosiduronate, (16alpha)-isomer	HMDB
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylate	Generator
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylate	Generator
(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]oxy}oxane-2-carboxylic acid	Generator
Estriol 3-sulfate 16-glucuronide	MeSH

Chemical Formula

C₂₄H₃₂O₁₂S

Average Molecular Weight

544.569

Monoisotopic Molecular Weight

544.161447178

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

4661-65-8

SMILES

[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3

InChI Identifier

InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1

InChI Key

ATNWFRGUDKUYOG-SUPAOECSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically 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

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Sulfated steroid skeleton
Estrane-skeleton
Hydroxysteroid
17-hydroxysteroid
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Arylsulfate
Tetralin
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Benzenoid
Sulfuric acid ester
Sulfate-ester
Oxane
Sulfuric acid monoester
Pyran
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Pregnancy (HMDB: HMDB0010356)

Disposition

Biological location

Cell membrane (HMDB: HMDB0010356)

Biofluid or Excreta

Blood (HMDB: HMDB0010356)
Urine (HMDB: HMDB0010356)

Tissue substructure

Hepatic tissue (HMDB: HMDB0010356)

Organ

Liver (HMDB: HMDB0010356)
Kidney (HMDB: HMDB0010356)

Excreta

Biofluid or Excreta

Urine (PMID: 2994907)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 2994907)
Amniotic Fluid (PMID: 2994907)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010356)

Source

Endogenous

Endogenous (HMDB: HMDB0010356)

Animal

Animal (HMDB: HMDB0010356)

Exogenous

Food

Food (HMDB: HMDB0010356)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0010356)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010356)

Cellular process

Cell signaling (HMDB: HMDB0010356)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010356)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010356)

Molecular messenger

Signaling molecule (HMDB: HMDB0010356)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010356)

Emulsifier (HMDB: HMDB0010356)

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	1.83 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-0.92	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.54 m³·mol⁻¹	ChemAxon
Polarizability	54.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	253.278	30932474
DeepCCS	[M+Na]+	227.354	30932474
AllCCS	[M+H]+	219.3	32859911
AllCCS	[M+H-H2O]+	218.0	32859911
AllCCS	[M+NH4]+	220.4	32859911
AllCCS	[M+Na]+	220.7	32859911
AllCCS	[M-H]-	210.7	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estriol 3-sulfate 16-glucuronide	[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3	5608.9	Standard polar	33892256
Estriol 3-sulfate 16-glucuronide	[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3	4135.1	Standard non polar	33892256
Estriol 3-sulfate 16-glucuronide	[H][C@@]12C[C@@H](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS(O)(=O)=O)C=C3	4535.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O	4434.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	4429.7	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	4431.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O	4393.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	4461.0	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O	4455.8	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O	4345.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	4343.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #11	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4387.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #12	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	4395.6	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #13	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	4334.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #14	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O	4340.4	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #15	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	4398.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	4352.9	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	4370.0	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	4373.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O	4379.6	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	4325.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #7	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O	4360.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #8	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	4377.4	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TMS,isomer #9	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	4376.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	4296.0	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	4321.9	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #11	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O	4288.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #12	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	4294.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #13	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	4278.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #14	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4307.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #15	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O	4303.7	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #16	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	4329.0	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #17	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4305.4	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #18	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	4300.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #19	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4335.9	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	4324.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #20	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	4293.9	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	4310.6	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O	4300.4	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O	4303.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	4310.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #7	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	4298.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #8	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4318.0	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TMS,isomer #9	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	4311.9	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O	4282.7	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4268.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #11	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4271.4	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #12	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O	4261.7	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #13	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	4251.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #14	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4267.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #15	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4277.8	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	4272.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	4262.0	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4298.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	4286.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	4271.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #7	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4280.9	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #8	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O	4257.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,4TMS,isomer #9	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	4275.4	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O	4677.6	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O	4683.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4677.9	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4676.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O)=CC=C4[C@H]3CC[C@@]21C	4695.4	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O	4687.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4844.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4849.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4843.7	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4829.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4849.6	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4809.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4[C@H]3CC[C@@]21C	4850.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4847.8	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4822.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4819.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O	4818.0	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O	4818.8	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O	4852.9	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4827.8	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O	4829.4	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5027.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4937.8	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O	5007.4	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4973.8	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O	4946.6	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5007.6	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O	4987.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4957.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5034.4	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@H]1C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4996.3	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4973.9	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5002.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4983.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4968.5	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4960.0	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5015.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5004.1	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4981.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4956.2	Semi standard non polar	33892256
Estriol 3-sulfate 16-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)OC(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4954.0	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 - Estriol 3-sulfate 16-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0570-6249350000-317fea4e7b62a27fcd79	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3339016000-1e8cf725fc89c11b2b94	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS ("Estriol 3-sulfate 16-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol 3-sulfate 16-glucuronide GC-MS (TMS_3_2) - 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 - Estriol 3-sulfate 16-glucuronide 10V, Positive-QTOF	splash10-0gdj-0009070000-daa124cbb6b8e2e3b51f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Positive-QTOF	splash10-0uy0-0159010000-937b11197960c05e4432	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Positive-QTOF	splash10-0uxr-0394000000-3dec314342d2e27ab531	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Negative-QTOF	splash10-00kg-3306490000-5cba7d5ffaec99310c8f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Negative-QTOF	splash10-014j-2239510000-640e9973f8698cd53bd5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Negative-QTOF	splash10-015i-9258000000-7173317347e8b38f90ca	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Positive-QTOF	splash10-004j-0004290000-7f3c2c1fe22da320763b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Positive-QTOF	splash10-0faj-0249440000-79fdd3e3df637d7b9f04	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Positive-QTOF	splash10-1010-1449000000-608a5a907f7c557f1438	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 10V, Negative-QTOF	splash10-0006-0000090000-94647094a081d0834b7c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 20V, Negative-QTOF	splash10-054n-6809470000-f3ab21d831082994a542	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-sulfate 16-glucuronide 40V, Negative-QTOF	splash10-014j-4109000000-6220626ca9f4cbb35b0f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Amniotic Fluid
Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Amniotic Fluid	Detected and Quantified	0.046 +/- 0.036 uM	Adult (>18 years old)	Both	Ambulant pregnancy	2994907	details
Blood	Detected and Quantified	0.11 +/- 0.08 uM	Adult (>18 years old)	Female	Ambulant pregnancy	2994907	details
Urine	Detected and Quantified	0.49 +/- 0.25 umol/mmol creatinine	Adult (>18 years old)	Both	Ambulant pregnancy	2994907	details

Associated Disorders and Diseases

Disease References

Pregnancy
Andreolini F, Borra C, Caccamo F, Di Corcia A, Nicoletti I, Samperi R, Improta F: Estriol and its conjugates in late pregnancy determined by extraction with Carbopack B and liquid chromatography with fluorometric detection. Clin Chem. 1985 Oct;31(10):1698-702. [PubMed:2994907 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027508

KNApSAcK ID

Not Available

Chemspider ID

133283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Estriol sulfate glucuronide

METLIN ID

Not Available

PubChem Compound

151223

PDB ID

Not Available

ChEBI ID

88727

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 21 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 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

5. 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

6. 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

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 1-8

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:: UGT1A8
Uniprot ID:: Q9HAW9
Molecular weight:: 59741.035

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 21 proteins in total.

Show all enzymes and transporters

Showing metabocard for Estriol 3-sulfate 16-glucuronide (HMDB0010356)

MOL for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

3D MOL for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

3D SDF for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

3D-SDF for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

PDB for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

3D PDB for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

SMILES for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

INCHI for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

Structure for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

3D Structure for HMDB0010356 (Estriol 3-sulfate 16-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes