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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

Expected but not Quantified

Creation Date

2008-09-15 17:17:33 UTC

Update Date

2021-09-14 15:18:07 UTC

HMDB ID

HMDB0010333

Secondary Accession Numbers

HMDB0010354
HMDB10333
HMDB10354

Metabolite Identification

Common Name

Estriol-17-glucuronide

Description

Estriol-17-glucuronide, also known as estriol 17beta-(beta-D-glucuronide), is a member of the class of compounds known as steroidal glycosides. Steroidal glycosides are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Thus, estriol-17-glucuronide is considered to be a steroid conjugate lipid molecule. Estriol-17-glucuronide can be in urine and blood, as well as in human liver, kidney, and hepatic tissue tissues. Within the cell, estriol-17-glucuronide is primarily located in the cytoplasm, in the membrane (predicted from logP), and in the cell membrane. 16alpha,17beta-Estriol 17-(beta-D-glucuronide) is a natural human metabolite of 16alpha,17beta-estriol 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

      
  Mrv1652303291819542D          

 37 41  0  0  0  0            999 V2000
10000.3694 9999.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0903 9996.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9440 9997.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6564 9998.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3694 9997.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5178 9997.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8034 9997.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8034 9996.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5178 9996.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2323 9996.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2323 9997.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6569 9999.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9424 9998.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9424 9997.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6569 9997.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9440 9996.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6585 9996.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4136 9999.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4635 9998.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7718 9999.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.926110001.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.540710001.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.642710000.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8737 9998.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.9374 9999.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2207 9999.9742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.477210000.7584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.284510000.9285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.5792 9999.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.835410000.3144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.1301 9998.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6410 9998.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1560 9999.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3714 9998.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3714 9997.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1560 9997.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9645 9999.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  8  2  1  0  0  0  0
 10 16  1  0  0  0  0
 17 15  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  1  0  0  0
 14 11  1  0  0  0  0
 18 26  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 27 21  1  6  0  0  0
 28 22  1  1  0  0  0
 30 23  1  6  0  0  0
 24 31  1  0  0  0  0
 25 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 18  1  1  0  0  0
 32 19  1  6  0  0  0
 26 37  1  6  0  0  0
 12 34  1  0  0  0  0
 15 35  1  0  0  0  0
 35  5  1  6  0  0  0
 34  1  1  1  0  0  0
M  END

HMDB0010333
     RDKit          3D
Estriol-17-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -0.2191   -1.3184   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.0233    0.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2544    1.0739   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.8338   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    0.7303   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0002    0.5080   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.4846   -2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.2605   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038    0.0643   -1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117   -0.1599   -2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    0.0894   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.3095   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3536    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -0.6795    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.4225    0.6398 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1416   -0.0620    1.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6359   -1.0524    2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.6788    2.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9707    0.0065    3.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.2250    1.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2821   -0.1386    0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    0.7821    0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3360    0.3324    1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -0.3693    0.7436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9549   -1.7847    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -2.6111    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -2.2886    0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914    0.1485   -0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4660    1.4012   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    0.2812   -1.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2338   -0.9145   -1.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    1.1834   -0.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3566    2.4428   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -2.1691    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.2876   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -1.6203   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    2.0821   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    1.0306   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -0.0298   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    1.7236   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    1.6657    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    0.6385   -2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.2410   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725   -0.2088   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.0640    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    0.0613    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.3643    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.7052    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -1.6627    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -1.3153   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9196    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -2.1012    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -0.8826    3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.5579    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -0.6810    4.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    1.2441    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    1.7226    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947   -0.4011    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -2.9372    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.5139   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    1.7767    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    0.8544   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131   -1.1499   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    1.2425   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    2.6031   -1.6380 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 16  2  1  0
 32 22  1  0
 20  2  1  0
 15  5  1  0
 12  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
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 15 50  1  6
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 17 53  1  0
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 19 55  1  0
 20 56  1  1
 22 57  1  1
 24 58  1  1
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  6
 33 65  1  0
M  END

      
  Mrv1652303291819542D          

 37 41  0  0  0  0            999 V2000
10000.3694 9999.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0903 9996.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9440 9997.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6564 9998.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3694 9997.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5178 9997.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8034 9997.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8034 9996.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5178 9996.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2323 9996.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2323 9997.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6569 9999.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9424 9998.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9424 9997.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6569 9997.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9440 9996.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6585 9996.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4136 9999.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4635 9998.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7718 9999.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.926110001.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.540710001.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.642710000.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8737 9998.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.9374 9999.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2207 9999.9742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.477210000.7584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.284510000.9285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.5792 9999.5301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.835410000.3144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.1301 9998.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6410 9998.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1560 9999.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3714 9998.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3714 9997.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1560 9997.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9645 9999.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  8  2  1  0  0  0  0
 10 16  1  0  0  0  0
 17 15  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  1  0  0  0
 14 11  1  0  0  0  0
 18 26  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 27 21  1  6  0  0  0
 28 22  1  1  0  0  0
 30 23  1  6  0  0  0
 24 31  1  0  0  0  0
 25 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 18  1  1  0  0  0
 32 19  1  6  0  0  0
 26 37  1  6  0  0  0
 12 34  1  0  0  0  0
 15 35  1  0  0  0  0
 35  5  1  6  0  0  0
 34  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0010333

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1

> <INCHI_KEY>
CZGFLAQOJPXVRV-FLVROIOLSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.511

> <EXACT_MASS>
464.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.303836993360676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
1.220036613666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.321563192381923

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5470418792688974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1633806628316394

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
113.54689999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010333
     RDKit          3D
Estriol-17-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -0.2191   -1.3184   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.0233    0.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2544    1.0739   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.8338   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    0.7303   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0002    0.5080   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.4846   -2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.2605   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038    0.0643   -1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117   -0.1599   -2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    0.0894   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.3095   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3536    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -0.6795    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.4225    0.6398 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1416   -0.0620    1.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6359   -1.0524    2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.6788    2.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9707    0.0065    3.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.2250    1.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2821   -0.1386    0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    0.7821    0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3360    0.3324    1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -0.3693    0.7436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9549   -1.7847    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -2.6111    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -2.2886    0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914    0.1485   -0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4660    1.4012   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    0.2812   -1.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2338   -0.9145   -1.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    1.1834   -0.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3566    2.4428   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -2.1691    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.2876   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -1.6203   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    2.0821   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    1.0306   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -0.0298   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    1.7236   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    1.6657    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    0.6385   -2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.2410   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725   -0.2088   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.0640    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    0.0613    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.3643    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.7052    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -1.6627    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -1.3153   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9196    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -2.1012    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -0.8826    3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.5579    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -0.6810    4.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    1.2441    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    1.7226    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947   -0.4011    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -2.9372    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.5139   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    1.7767    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    0.8544   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131   -1.1499   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    1.2425   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    2.6031   -1.6380 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 16  2  1  0
 32 22  1  0
 20  2  1  0
 15  5  1  0
 12  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  6
 16 51  1  1
 17 52  1  0
 17 53  1  0
 18 54  1  1
 19 55  1  0
 20 56  1  1
 22 57  1  1
 24 58  1  1
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  6
 33 65  1  0
M  END

HEADER    PROTEIN                                 29-MAR-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-MAR-18         0                                  
HETATM    1  C   UNK     0    8667.3568665.916   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8659.3698659.729   0.000  0.00  0.00           O+0
HETATM    3  H   UNK     0    8664.6958661.284   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0    8666.0258663.588   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8667.3568661.284   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8662.0338662.813   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8660.7008662.043   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8660.7008660.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.0338659.733   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.3678660.503   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.3678662.043   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.0268665.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.6928664.368   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.6928662.828   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.0268662.058   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8664.6958659.733   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.0298660.503   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8669.3058666.301   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8671.2658663.598   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8671.8418665.472   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8670.2628669.228   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8673.2768669.864   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8675.3338667.571   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8673.8988663.180   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8675.8838664.961   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8670.8128666.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8671.2918668.082   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.7988668.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.3488665.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8673.8268667.254   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8674.3768664.644   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8669.7308663.598   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8668.8258664.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8667.3608664.368   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8667.3608662.828   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8668.8258662.352   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0    8670.3348665.155   0.000  0.00  0.00           H+0
CONECT    1   34                                                            
CONECT    2    8                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   35                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    2                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10    6   14                                                  
CONECT   12   13   34                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15    3   11                                             
CONECT   15   14   17    4   35                                             
CONECT   16   17   10                                                       
CONECT   17   16   15                                                       
CONECT   18   26   33                                                       
CONECT   19   32                                                            
CONECT   20   26   29                                                       
CONECT   21   27                                                            
CONECT   22   28                                                            
CONECT   23   30                                                            
CONECT   24   31                                                            
CONECT   25   31                                                            
CONECT   26   18   20   27   37                                             
CONECT   27   21   26   28                                                  
CONECT   28   22   27   30                                                  
CONECT   29   20   30   31                                                  
CONECT   30   23   28   29                                                  
CONECT   31   24   25   29                                                  
CONECT   32   33   36   19                                                  
CONECT   33   32   34   18                                                  
CONECT   34   33   35   12    1                                             
CONECT   35   34   36   15    5                                             
CONECT   36   32   35                                                       
CONECT   37   26                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0010333
HETATM    1  C1  UNL     1      -0.219  -1.318  -0.356  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.001  -0.023   0.348  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.254   1.074  -0.644  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.568   0.834  -1.319  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.680   0.730  -0.333  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.000   0.508  -0.950  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.254   0.485  -2.296  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.565   0.261  -2.685  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.604   0.064  -1.815  1.00  0.00           C  
HETATM   10  O1  UNL     1       7.912  -0.160  -2.182  1.00  0.00           O  
HETATM   11  C10 UNL     1       6.337   0.089  -0.441  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.049   0.309  -0.050  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.666   0.354   1.386  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.563  -0.679   1.545  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.389  -0.423   0.640  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.142  -0.062   1.339  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.636  -1.052   2.335  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.824  -0.679   2.446  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.971   0.006   3.664  1.00  0.00           O  
HETATM   20  C18 UNL     1      -1.162   0.225   1.275  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.282  -0.139   0.602  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.286   0.782   0.470  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.336   0.332   1.214  1.00  0.00           O  
HETATM   24  C20 UNL     1      -5.352  -0.369   0.744  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.955  -1.785   0.502  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.807  -2.611   0.022  1.00  0.00           O  
HETATM   27  O6  UNL     1      -3.697  -2.289   0.764  1.00  0.00           O  
HETATM   28  C22 UNL     1      -5.891   0.149  -0.569  1.00  0.00           C  
HETATM   29  O7  UNL     1      -6.466   1.401  -0.389  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.735   0.281  -1.536  1.00  0.00           C  
HETATM   31  O8  UNL     1      -4.234  -0.914  -1.977  1.00  0.00           O  
HETATM   32  C24 UNL     1      -3.700   1.183  -0.886  1.00  0.00           C  
HETATM   33  O9  UNL     1      -4.357   2.443  -0.808  1.00  0.00           O  
HETATM   34  H1  UNL     1       0.344  -2.169   0.065  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.065  -1.288  -1.448  1.00  0.00           H  
HETATM   36  H3  UNL     1      -1.287  -1.620  -0.367  1.00  0.00           H  
HETATM   37  H4  UNL     1       0.232   2.082  -0.203  1.00  0.00           H  
HETATM   38  H5  UNL     1      -0.529   1.031  -1.427  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.562  -0.030  -2.010  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.784   1.724  -1.978  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.713   1.666   0.267  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.440   0.638  -2.974  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.781   0.241  -3.744  1.00  0.00           H  
HETATM   44  H11 UNL     1       8.272  -0.209  -3.106  1.00  0.00           H  
HETATM   45  H12 UNL     1       7.144  -0.064   0.265  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.480   0.061   2.064  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.253   1.364   1.616  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.180  -0.705   2.582  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.030  -1.663   1.287  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.231  -1.315  -0.032  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.205   0.920   1.816  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.804  -2.101   2.061  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.191  -0.883   3.285  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.495  -1.558   2.386  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.008  -0.681   4.391  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.128   1.244   1.652  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.848   1.723   0.988  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.195  -0.401   1.513  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.296  -2.937   0.113  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.653  -0.514  -1.015  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.220   1.777   0.506  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.132   0.854  -2.411  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.513  -1.150  -2.919  1.00  0.00           H  
HETATM   64  H31 UNL     1      -2.876   1.242  -1.642  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.877   2.603  -1.638  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   16   20
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   15   41
CONECT    6    7    7   12
CONECT    7    8   42
CONECT    8    9    9   43
CONECT    9   10   11
CONECT   10   44
CONECT   11   12   12   45
CONECT   12   13
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50
CONECT   16   17   51
CONECT   17   18   52   53
CONECT   18   19   20   54
CONECT   19   55
CONECT   20   21   56
CONECT   21   22
CONECT   22   23   32   57
CONECT   23   24
CONECT   24   25   28   58
CONECT   25   26   26   27
CONECT   27   59
CONECT   28   29   30   60
CONECT   29   61
CONECT   30   31   32   62
CONECT   31   63
CONECT   32   33   64
CONECT   33   65
END

HMDB0010333
     RDKit          3D
Estriol-17-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -0.2191   -1.3184   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.0233    0.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2544    1.0739   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.8338   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    0.7303   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0002    0.5080   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.4846   -2.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.2605   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038    0.0643   -1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117   -0.1599   -2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    0.0894   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.3095   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3536    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -0.6795    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.4225    0.6398 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1416   -0.0620    1.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6359   -1.0524    2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.6788    2.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9707    0.0065    3.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.2250    1.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2821   -0.1386    0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862    0.7821    0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3360    0.3324    1.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -0.3693    0.7436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9549   -1.7847    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -2.6111    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -2.2886    0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914    0.1485   -0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4660    1.4012   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    0.2812   -1.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2338   -0.9145   -1.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    1.1834   -0.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3566    2.4428   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -2.1691    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.2876   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -1.6203   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    2.0821   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    1.0306   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -0.0298   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    1.7236   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    1.6657    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    0.6385   -2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.2410   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725   -0.2088   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.0640    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    0.0613    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.3643    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.7052    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -1.6627    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -1.3153   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9196    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -2.1012    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   -0.8826    3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.5579    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -0.6810    4.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    1.2441    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    1.7226    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947   -0.4011    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -2.9372    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.5139   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    1.7767    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    0.8544   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131   -1.1499   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    1.2425   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769    2.6031   -1.6380 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 16  2  1  0
 32 22  1  0
 20  2  1  0
 15  5  1  0
 12  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  6
 16 51  1  1
 17 52  1  0
 17 53  1  0
 18 54  1  1
 19 55  1  0
 20 56  1  1
 22 57  1  1
 24 58  1  1
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  6
 33 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(16alpha,17beta)-3,16-Dihydroxyestra-1,3,5(10)-trien-17-yl beta-D-glucopyranosiduronic acid	HMDB
(16alpha,17beta)-3,16-Dihydroxyestra-1,3,5(10)-trien-17-yl beta-delta-glucopyranosiduronic acid	HMDB
17beta-(beta-D-Glucopyranuronosyloxy)estra-1,3,5(10)-triene-3,16alpha-diol	HMDB
17beta-(beta-delta-Glucopyranuronosyloxy) estra-1,3,5(10)-triene-3,16alpha-diol	HMDB
17beta-(beta-delta-Glucopyranuronosyloxy)estra-1,3,5(10)-triene-3,16alpha-diol	HMDB
3,16alpha-Dihydroxyestra-1,3,5(10)-trien-17beta-yl glucopyranosiduronic acid	HMDB
beta-D-Glucopyranosiduronic acid derivative OF estrane	HMDB
beta-delta-Glucopyranosiduronic acid derivative OF estrane	HMDB
Estriol 17-glucuronide	HMDB
Estriol 17beta-(beta-D-glucuronide)	HMDB
Estriol 17beta-glucuronide	HMDB
Estriol 17beta-monoglucuronide	HMDB
16-a,17-b-Estriol 17-b-D-glucuronide	HMDB
16-Α,17-β-estriol 17-β-D-glucuronide	HMDB
Estriol 17β-(β-D-glucuronide)	HMDB
Estriol 17beta-(β-D-glucuronide)	HMDB
16Α,17β-estriol 17-(β-D-glucuronide)	HMDB
16alpha,17beta-Estriol 17-(beta-D-glucuronide)	HMDB
16-alpha,17-beta-Estriol 17-beta-D-glucuronide	HMDB

Chemical Formula

C₂₄H₃₂O₉

Average Molecular Weight

464.511

Monoisotopic Molecular Weight

464.20463261

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

7219-89-8

SMILES

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

InChI Identifier

InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1

InChI Key

CZGFLAQOJPXVRV-FLVROIOLSA-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
Estrogen-skeleton
3-hydroxysteroid
Estrane-skeleton
Hydroxysteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
1-o-glucuronide
O-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Tetralin
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

steroid saponin (CHEBI:772 )
C18 steroids (estrogens) and derivatives (C11346 )
Glucuronides (C11346 )
Glucuronides (LMST05010034 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010333)

Organ

Liver (HMDB: HMDB0010333)
Kidney (HMDB: HMDB0010333)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010333)

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0010333)

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

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.07 g/L	ALOGPS
logP	1.22	ChemAxon
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	113.55 m³·mol⁻¹	ChemAxon
Polarizability	48.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	239.355	30932474
DeepCCS	[M+Na]+	213.417	30932474
AllCCS	[M+H]+	210.0	32859911
AllCCS	[M+H-H2O]+	208.2	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	201.9	32859911
AllCCS	[M+Na-2H]-	202.9	32859911
AllCCS	[M+HCOO]-	204.1	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.	4.16 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5641 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2016.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	139.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	148.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	400.9 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	448.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	333.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	778.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	445.6 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	1407.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	348.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	214.3 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	179.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estriol-17-glucuronide	[H][C@@]12C[C@@H](O)[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	4362.8	Standard polar	33892256
Estriol-17-glucuronide	[H][C@@]12C[C@@H](O)[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	3972.6	Standard non polar	33892256
Estriol-17-glucuronide	[H][C@@]12C[C@@H](O)[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	4271.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estriol-17-glucuronide,1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3937.2	Semi standard non polar	33892256
Estriol-17-glucuronide,1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3940.8	Semi standard non polar	33892256
Estriol-17-glucuronide,1TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3920.0	Semi standard non polar	33892256
Estriol-17-glucuronide,1TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3933.8	Semi standard non polar	33892256
Estriol-17-glucuronide,1TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3904.9	Semi standard non polar	33892256
Estriol-17-glucuronide,1TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3956.8	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3912.4	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3911.1	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #11	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3840.2	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #12	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3852.7	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #13	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3913.4	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #14	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3858.4	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #15	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3891.2	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3842.7	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3862.9	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3838.2	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3861.0	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3909.5	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #7	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3880.0	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #8	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3867.4	Semi standard non polar	33892256
Estriol-17-glucuronide,2TMS,isomer #9	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3875.2	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3876.2	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3803.2	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #11	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3891.3	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #12	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3896.2	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #13	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3893.1	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #14	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3830.7	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #15	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3840.5	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #16	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3822.1	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #17	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3876.1	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #18	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3890.3	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #19	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3823.6	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3896.0	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #20	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3890.2	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3895.8	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3901.8	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3838.8	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3806.9	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #7	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3827.7	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #8	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3814.4	Semi standard non polar	33892256
Estriol-17-glucuronide,3TMS,isomer #9	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3816.2	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3879.6	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3799.4	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #11	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3873.8	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #12	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3879.2	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #13	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3882.7	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #14	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3819.7	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #15	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3880.3	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3863.6	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3877.6	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3879.2	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3870.7	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3872.8	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #7	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3799.7	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #8	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3804.8	Semi standard non polar	33892256
Estriol-17-glucuronide,4TMS,isomer #9	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3795.0	Semi standard non polar	33892256
Estriol-17-glucuronide,5TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3859.9	Semi standard non polar	33892256
Estriol-17-glucuronide,5TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3858.5	Semi standard non polar	33892256
Estriol-17-glucuronide,5TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3861.5	Semi standard non polar	33892256
Estriol-17-glucuronide,5TMS,isomer #4	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3874.2	Semi standard non polar	33892256
Estriol-17-glucuronide,5TMS,isomer #5	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3804.4	Semi standard non polar	33892256
Estriol-17-glucuronide,5TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3869.1	Semi standard non polar	33892256
Estriol-17-glucuronide,6TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3860.4	Semi standard non polar	33892256
Estriol-17-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]2(C)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4167.7	Semi standard non polar	33892256
Estriol-17-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@H]1O	4170.8	Semi standard non polar	33892256
Estriol-17-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@@H]1O	4154.4	Semi standard non polar	33892256
Estriol-17-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@@]21C	4166.1	Semi standard non polar	33892256
Estriol-17-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O	4175.7	Semi standard non polar	33892256
Estriol-17-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4205.9	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4404.8	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4327.5	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4413.3	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@@H]1O[Si](C)(C)C(C)(C)C	4320.8	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4350.9	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4408.6	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O	4382.6	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O	4341.4	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@H]1O	4339.5	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@@H]1O	4327.9	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]2(C)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4345.5	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4360.7	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4402.7	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4338.0	Semi standard non polar	33892256
Estriol-17-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4331.5	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O	4598.2	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@@H]1O[Si](C)(C)C(C)(C)C	4501.9	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4605.3	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4539.3	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4516.4	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4599.4	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4603.2	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@@H]1O[Si](C)(C)C(C)(C)C	4499.0	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4598.9	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4503.1	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4593.5	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4615.9	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@@]32C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4611.5	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4623.1	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4628.6	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4544.7	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4509.5	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4541.2	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@@]32C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4522.3	Semi standard non polar	33892256
Estriol-17-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]2(C)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4508.2	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-17-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol-17-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-17-glucuronide 10V, Positive-QTOF	splash10-00ks-0090800000-40ebbed6c09f66d32278	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-17-glucuronide 20V, Positive-QTOF	splash10-0079-0390100000-583e7fea563381217514	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-17-glucuronide 40V, Positive-QTOF	splash10-022i-0590000000-ac0dc1bbdde5286b36d4	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-17-glucuronide 10V, Negative-QTOF	splash10-03di-0000900000-5761e9c280d344cbe1d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-17-glucuronide 20V, Negative-QTOF	splash10-00kr-2391400000-32101bfa4a41b480ecfc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-17-glucuronide 40V, Negative-QTOF	splash10-00kr-4290000000-ad36d69ddfc50e9db602	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-17-glucuronide 10V, Positive-QTOF	splash10-00rj-0080900000-20b5a9f6cd51b3fec414	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-17-glucuronide 20V, Positive-QTOF	splash10-00di-0190200000-69ce9a6bcc77fafb7d43	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-17-glucuronide 40V, Positive-QTOF	splash10-004i-0941000000-6eb143c59b94907725f6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

FDB027485

KNApSAcK ID

Not Available

Chemspider ID

4445190

KEGG Compound ID

C11346

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281904

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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-17-glucuronide (HMDB0010333)

MOL for HMDB0010333 (Estriol-17-glucuronide)

3D MOL for HMDB0010333 (Estriol-17-glucuronide)

3D SDF for HMDB0010333 (Estriol-17-glucuronide)

3D-SDF for HMDB0010333 (Estriol-17-glucuronide)

PDB for HMDB0010333 (Estriol-17-glucuronide)

3D PDB for HMDB0010333 (Estriol-17-glucuronide)

SMILES for HMDB0010333 (Estriol-17-glucuronide)

INCHI for HMDB0010333 (Estriol-17-glucuronide)

Structure for HMDB0010333 (Estriol-17-glucuronide)

3D Structure for HMDB0010333 (Estriol-17-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes