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

enzymes (21) Show 21 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-15 17:21:05 UTC

Update Date

2021-09-14 15:18:56 UTC

HMDB ID

HMDB0010335

Secondary Accession Numbers

HMDB10335

Metabolite Identification

Common Name

Estriol-3-glucuronide

Description

Estriol-3-glucuronide is a natural human metabolite of 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


  Mrv0541 02241200512D          

 33 37  0  0  1  0            999 V2000
   21.2803   -3.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3304   -4.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7941   -6.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0844   -5.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3620   -7.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9362   -6.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426   -5.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6618   -3.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0908   -3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2434   -4.2592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2434   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5289   -5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8144   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0240   -4.0078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5289   -3.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0240   -5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5054   -4.6717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8144   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5421   -6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2434   -3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0636   -5.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8013   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0571   -6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2991   -5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2854   -6.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5171   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5101   -6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0812   -6.3621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3652   -6.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6523   -6.3566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6554   -5.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3716   -5.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3747   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 17  2  1  6  0  0  0
  3 27  1  0  0  0  0
 28  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
 31  7  1  6  0  0  0
  8 33  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END

HMDB0010335
     RDKit          3D
Estriol-3-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -4.8036    2.0118   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    0.7511    0.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9892    0.8196    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.9344    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -0.2922    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.2795    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -0.4886    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.4939    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.2812   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -0.2662   -0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -0.4469    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2931    0.7035    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255    0.6922    0.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4268    1.6050    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614    1.7833    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    2.2980   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352   -0.6883    0.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4505   -1.4308    1.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -1.4152   -0.3999 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0462   -0.5694   -1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -1.6635   -0.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9577   -2.7931    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -0.0697   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.0685   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    0.1709   -2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    0.5585   -1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.4605   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.4621   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611   -0.5626   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626   -0.3104   -0.6426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1704   -1.5737   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479    0.3494    0.6694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0509    1.4458    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    1.9033   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625    2.5731   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    2.6987    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.0959    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    1.7468    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.8716    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    0.9391    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.1723    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.6625    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.6661    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -0.6220    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    1.0338    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018    3.2301   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6216    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   -1.0635    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -2.3838   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627   -0.9021   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -1.8433   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -2.8992    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    0.0962   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.0155   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.7170   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    0.5578   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.5888   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -1.4686   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -1.3384    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -1.6099   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437    0.1021   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3644    0.2940   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4308   -2.0662    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2544   -0.3790    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5041    1.3533    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 28  2  1  0
 32  2  1  0
 27  5  1  0
 24  6  1  0
 21 11  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  0
  7 42  1  0
  8 43  1  0
 11 44  1  1
 13 45  1  1
 16 46  1  0
 17 47  1  1
 18 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  6
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  1
 33 65  1  0
M  END


  Mrv0541 02241200512D          

 33 37  0  0  1  0            999 V2000
   21.2803   -3.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3304   -4.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7941   -6.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0844   -5.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3620   -7.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9362   -6.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426   -5.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6618   -3.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0908   -3.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2434   -4.2592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2434   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5289   -5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8144   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0240   -4.0078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5289   -3.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0240   -5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5054   -4.6717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8144   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5421   -6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2434   -3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0636   -5.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8013   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0571   -6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2991   -5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2854   -6.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5171   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5101   -6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0812   -6.3621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3652   -6.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6523   -6.3566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6554   -5.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3716   -5.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3747   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 17  2  1  6  0  0  0
  3 27  1  0  0  0  0
 28  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
 31  7  1  6  0  0  0
  8 33  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0010335

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/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>
UZKIAJMSMKLBQE-WTSDUJKYSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.5055

> <EXACT_MASS>
464.204632622

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.46737052815567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.7228041660000003

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200135195381776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.300324502774476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
113.27799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010335
     RDKit          3D
Estriol-3-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -4.8036    2.0118   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    0.7511    0.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9892    0.8196    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.9344    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -0.2922    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.2795    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -0.4886    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.4939    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.2812   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -0.2662   -0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -0.4469    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2931    0.7035    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255    0.6922    0.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4268    1.6050    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614    1.7833    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    2.2980   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352   -0.6883    0.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4505   -1.4308    1.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -1.4152   -0.3999 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0462   -0.5694   -1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -1.6635   -0.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9577   -2.7931    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -0.0697   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.0685   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    0.1709   -2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    0.5585   -1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.4605   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.4621   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611   -0.5626   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626   -0.3104   -0.6426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1704   -1.5737   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479    0.3494    0.6694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0509    1.4458    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    1.9033   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625    2.5731   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    2.6987    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.0959    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    1.7468    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.8716    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    0.9391    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.1723    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.6625    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.6661    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -0.6220    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    1.0338    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018    3.2301   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6216    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   -1.0635    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -2.3838   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627   -0.9021   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -1.8433   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -2.8992    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    0.0962   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.0155   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.7170   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    0.5578   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.5888   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -1.4686   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -1.3384    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -1.6099   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437    0.1021   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3644    0.2940   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4308   -2.0662    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2544   -0.3790    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5041    1.3533    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 28  2  1  0
 32  2  1  0
 27  5  1  0
 24  6  1  0
 21 11  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  0
  7 42  1  0
  8 43  1  0
 11 44  1  1
 13 45  1  1
 16 46  1  0
 17 47  1  1
 18 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  6
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  1
 33 65  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      39.723  -6.017   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      41.683  -8.721   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.482 -12.651   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      28.158 -10.336   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.809 -14.181   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.148 -12.631   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      24.160  -9.551   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.502  -7.246   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.169  -7.256   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      37.788  -7.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.788  -9.491   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.454 -10.261   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.120  -9.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.245  -7.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.454  -7.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.245  -9.960   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.143  -8.721   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.120  -7.951   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.479 -11.864   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.788  -6.411   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.719 -10.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.096 -12.677   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.707 -11.875   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.292  -9.402   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.266 -12.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.832 -10.215   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.819 -11.886   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.152 -11.876   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.815 -12.641   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.484 -11.866   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.490 -10.326   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.827  -9.561   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.833  -8.021   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   17                                                            
CONECT    3   27   28                                                       
CONECT    4   28   32                                                       
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   33                                                            
CONECT    9   33                                                            
CONECT   10   11   14   15   20                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   18   21                                                  
CONECT   14    1   10   17                                                  
CONECT   15   10   18                                                       
CONECT   16   11   17                                                       
CONECT   17    2   14   16                                                  
CONECT   18   13   15                                                       
CONECT   19   12   22                                                       
CONECT   20   10                                                            
CONECT   21   13   23   24                                                  
CONECT   22   19   23                                                       
CONECT   23   21   22   25                                                  
CONECT   24   21   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   27                                                       
CONECT   27    3   25   26                                                  
CONECT   28    3    4   29                                                  
CONECT   29    5   28   30                                                  
CONECT   30    6   29   31                                                  
CONECT   31    7   30   32                                                  
CONECT   32    4   31   33                                                  
CONECT   33    8    9   32                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0010335
HETATM    1  C1  UNL     1      -4.804   2.012  -0.359  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.786   0.751   0.428  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.989   0.820   1.682  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.534   0.934   1.310  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.101  -0.292   0.533  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.680  -0.279   0.194  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.249  -0.489   1.188  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.629  -0.494   0.957  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.071  -0.281  -0.315  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.381  -0.266  -0.646  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.517  -0.447   0.150  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.293   0.703   0.010  1.00  0.00           O  
HETATM   13  C11 UNL     1       6.426   0.692   0.778  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.427   1.605   0.184  1.00  0.00           C  
HETATM   15  O3  UNL     1       8.561   1.783   0.693  1.00  0.00           O  
HETATM   16  O4  UNL     1       7.123   2.298  -0.973  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.035  -0.688   0.913  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.450  -1.431   1.920  1.00  0.00           O  
HETATM   19  C14 UNL     1       6.729  -1.415  -0.400  1.00  0.00           C  
HETATM   20  O6  UNL     1       7.046  -0.569  -1.461  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.246  -1.664  -0.417  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.958  -2.793   0.315  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.141  -0.070  -1.323  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.223  -0.069  -1.072  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.121   0.171  -2.241  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.520   0.558  -1.741  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.929  -0.460  -0.746  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.342  -0.462  -0.349  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.361  -0.563  -1.412  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.663  -0.310  -0.643  1.00  0.00           C  
HETATM   31  O8  UNL     1      -7.170  -1.574  -0.314  1.00  0.00           O  
HETATM   32  C24 UNL     1      -6.248   0.349   0.669  1.00  0.00           C  
HETATM   33  O9  UNL     1      -7.051   1.446   0.895  1.00  0.00           O  
HETATM   34  H1  UNL     1      -4.754   1.903  -1.440  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.763   2.573  -0.149  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.009   2.699   0.058  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.117  -0.096   2.266  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.250   1.747   2.245  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.289   1.872   0.776  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.936   0.939   2.240  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.388  -1.172   1.171  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.048  -0.662   2.217  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.316  -0.666   1.791  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.211  -0.622   1.188  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.224   1.034   1.836  1.00  0.00           H  
HETATM   46  H13 UNL     1       7.502   3.230  -1.096  1.00  0.00           H  
HETATM   47  H14 UNL     1       8.128  -0.622   0.992  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.741  -1.064   2.782  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.243  -2.384  -0.464  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.663  -0.902  -2.295  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.956  -1.843  -1.472  1.00  0.00           H  
HETATM   52  H19 UNL     1       4.002  -2.899   0.507  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.526   0.096  -2.323  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.712   1.015  -2.827  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.164  -0.717  -2.904  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.162   0.558  -2.628  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.379   1.589  -1.308  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.662  -1.469  -1.128  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.497  -1.338   0.349  1.00  0.00           H  
HETATM   60  H27 UNL     1      -5.345  -1.610  -1.817  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.244   0.102  -2.263  1.00  0.00           H  
HETATM   62  H29 UNL     1      -7.364   0.294  -1.214  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.431  -2.066   0.151  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.254  -0.379   1.511  1.00  0.00           H  
HETATM   65  H32 UNL     1      -7.504   1.353   1.784  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   28   32
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   27   41
CONECT    6    7    7   24
CONECT    7    8   42
CONECT    8    9    9   43
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   21   44
CONECT   12   13
CONECT   13   14   17   45
CONECT   14   15   15   16
CONECT   16   46
CONECT   17   18   19   47
CONECT   18   48
CONECT   19   20   21   49
CONECT   20   50
CONECT   21   22   51
CONECT   22   52
CONECT   23   24   24   53
CONECT   24   25
CONECT   25   26   54   55
CONECT   26   27   56   57
CONECT   27   28   58
CONECT   28   29   59
CONECT   29   30   60   61
CONECT   30   31   32   62
CONECT   31   63
CONECT   32   33   64
CONECT   33   65
END

HMDB0010335
     RDKit          3D
Estriol-3-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -4.8036    2.0118   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    0.7511    0.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9892    0.8196    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.9344    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -0.2922    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.2795    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -0.4886    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.4939    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.2812   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -0.2662   -0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -0.4469    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2931    0.7035    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255    0.6922    0.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4268    1.6050    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614    1.7833    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    2.2980   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352   -0.6883    0.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4505   -1.4308    1.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -1.4152   -0.3999 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0462   -0.5694   -1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -1.6635   -0.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9577   -2.7931    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -0.0697   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.0685   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    0.1709   -2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    0.5585   -1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.4605   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.4621   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611   -0.5626   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626   -0.3104   -0.6426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1704   -1.5737   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479    0.3494    0.6694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0509    1.4458    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    1.9033   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625    2.5731   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    2.6987    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.0959    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    1.7468    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.8716    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    0.9391    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.1723    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -0.6625    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.6661    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -0.6220    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    1.0338    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5018    3.2301   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6216    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   -1.0635    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -2.3838   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627   -0.9021   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -1.8433   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -2.8992    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    0.0962   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.0155   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.7170   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    0.5578   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.5888   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -1.4686   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -1.3384    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -1.6099   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437    0.1021   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3644    0.2940   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4308   -2.0662    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2544   -0.3790    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5041    1.3533    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 28  2  1  0
 32  2  1  0
 27  5  1  0
 24  6  1  0
 21 11  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  0
  7 42  1  0
  8 43  1  0
 11 44  1  1
 13 45  1  1
 16 46  1  0
 17 47  1  1
 18 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  6
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  1
 33 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-[[(13S,16R,17R)-16,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	HMDB
16a,17b-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-D-glucosiduronic acid	HMDB
16a,17b-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-delta-glucosiduronic acid	HMDB
16a,17b-Dihydroxyestra-1,3,5(10)-trien-3-yl-glucopyranosiduronic acid	HMDB
16alpha,17beta-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-D-glucosiduronic acid	HMDB
16alpha,17beta-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-delta-glucosiduronic acid	HMDB
16alpha,17beta-Dihydroxyestra-1,3,5(10)-trien-3-yl-glucopyranosiduronic acid	HMDB
Estriol 3-(beta-D-glucuronide)	HMDB
Estriol 3-(beta-delta-glucuronide)	HMDB
Estriol 3-beta-glucuronide	HMDB
Estriol 3-glucopyranuronoside	HMDB
Estriol 3-glucosiduronate	HMDB
Estriol 3-glucuronoside	HMDB
Estriol 3-monoglucuronide	HMDB
Estriol 3-glucuronide	HMDB
Estriol 3-glucuronide, (16beta,17beta)-isomer	HMDB
Estriol 3-glucuronide, monosodium salt	HMDB
Estriol 3-glucuronide, monosodium salt, 2,4,17-(2)H-labeled	HMDB
Estriol 3-glucuronide, (16alpha,17alpha)-isomer	HMDB

Chemical Formula

C₂₄H₃₂O₉

Average Molecular Weight

464.5055

Monoisotopic Molecular Weight

464.204632622

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

2479-91-6

SMILES

C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O

InChI Identifier

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

UZKIAJMSMKLBQE-WTSDUJKYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Pregnancy (HMDB: HMDB0010335)

Disposition

Biological location

Cell membrane (HMDB: HMDB0010335)

Biofluid or Excreta

Blood (HMDB: HMDB0010335)
Urine (HMDB: HMDB0010335)

Tissue substructure

Hepatic tissue (HMDB: HMDB0010335)

Organ

Liver (HMDB: HMDB0010335)
Kidney (HMDB: HMDB0010335)

Excreta

Biofluid or Excreta

Urine (PMID: 12833386)

Non-excretory biofluid

Biofluid or Excreta

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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010335)

Source

Endogenous

Endogenous (HMDB: HMDB0010335)

Animal

Animal (HMDB: HMDB0010335)

Exogenous

Food

Food (HMDB: HMDB0010335)

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: HMDB0010335)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010335)

Cellular process

Cell signaling (HMDB: HMDB0010335)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010335)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010335)

Molecular messenger

Signaling molecule (HMDB: HMDB0010335)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010335)

Emulsifier (HMDB: HMDB0010335)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.81 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.72	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.3	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	113.28 m³·mol⁻¹	ChemAxon
Polarizability	48.47 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
DarkChem	[M+H]+	203.908	31661259
DarkChem	[M-H]-	205.641	31661259
DeepCCS	[M-2H]-	246.644	30932474
DeepCCS	[M+Na]+	220.832	30932474
AllCCS	[M+H]+	210.0	32859911
AllCCS	[M+H-H2O]+	208.2	32859911
AllCCS	[M+NH4]+	211.7	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estriol-3-glucuronide	C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O	4075.3	Standard polar	33892256
Estriol-3-glucuronide	C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O	3997.5	Standard non polar	33892256
Estriol-3-glucuronide	C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O	4226.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estriol-3-glucuronide,1TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O	4036.1	Semi standard non polar	33892256
Estriol-3-glucuronide,1TMS,isomer #2	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O	4040.2	Semi standard non polar	33892256
Estriol-3-glucuronide,1TMS,isomer #3	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O	4036.4	Semi standard non polar	33892256
Estriol-3-glucuronide,1TMS,isomer #4	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O	3988.3	Semi standard non polar	33892256
Estriol-3-glucuronide,1TMS,isomer #5	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	4039.2	Semi standard non polar	33892256
Estriol-3-glucuronide,1TMS,isomer #6	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	4050.8	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O	3996.0	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #10	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O	3987.3	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #11	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	4015.7	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #12	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	4028.6	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #13	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	3963.0	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #14	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	3976.2	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #15	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4040.2	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #2	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O	4026.8	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #3	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O	4021.6	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #4	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	4008.1	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #5	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	4025.0	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #6	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O	3974.4	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #7	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O	4024.8	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #8	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	4016.1	Semi standard non polar	33892256
Estriol-3-glucuronide,2TMS,isomer #9	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	4029.9	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O	3990.3	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #10	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4045.0	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #11	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O	3994.8	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #12	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	3968.5	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #13	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	3981.6	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #14	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	4031.0	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #15	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	4041.0	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #16	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4047.5	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #17	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	3986.5	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #18	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	3993.7	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #19	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4044.6	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #2	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O	3989.6	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #20	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	3994.9	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #3	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	3982.5	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #4	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	3993.1	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #5	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O	4053.7	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #6	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	4028.0	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #7	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	4039.9	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #8	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	4024.0	Semi standard non polar	33892256
Estriol-3-glucuronide,3TMS,isomer #9	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	4036.3	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O	4013.5	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #10	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4050.4	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #11	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	3997.9	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #12	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	4006.6	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #13	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	3994.6	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #14	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4052.4	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #15	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4020.4	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #2	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	3984.4	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #3	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	3995.7	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #4	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	3989.1	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #5	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	3999.4	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #6	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4017.5	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #7	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	4041.4	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #8	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	4049.6	Semi standard non polar	33892256
Estriol-3-glucuronide,4TMS,isomer #9	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4059.8	Semi standard non polar	33892256
Estriol-3-glucuronide,5TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O	3997.4	Semi standard non polar	33892256
Estriol-3-glucuronide,5TMS,isomer #2	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O)[C@@H]2O[Si](C)(C)C	4013.1	Semi standard non polar	33892256
Estriol-3-glucuronide,5TMS,isomer #3	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4007.9	Semi standard non polar	33892256
Estriol-3-glucuronide,5TMS,isomer #4	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4015.6	Semi standard non polar	33892256
Estriol-3-glucuronide,5TMS,isomer #5	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4070.3	Semi standard non polar	33892256
Estriol-3-glucuronide,5TMS,isomer #6	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4030.9	Semi standard non polar	33892256
Estriol-3-glucuronide,6TMS,isomer #1	C[C@]12CCC3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CCC3C1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	4024.6	Semi standard non polar	33892256
Estriol-3-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@H]1O	4269.8	Semi standard non polar	33892256
Estriol-3-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H]1O	4283.3	Semi standard non polar	33892256
Estriol-3-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4277.7	Semi standard non polar	33892256
Estriol-3-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O	4261.2	Semi standard non polar	33892256
Estriol-3-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1CC2C3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3CC[C@]2(C)[C@H]1O	4271.8	Semi standard non polar	33892256
Estriol-3-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CC2C3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3CC[C@@]21C	4286.3	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4469.5	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4469.2	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4476.6	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4469.0	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O	4429.1	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4442.5	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1CC2C3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4C3CC[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C	4485.8	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O)[C@H]1O	4457.6	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4468.2	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4472.8	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4475.7	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@@H]1O[Si](C)(C)C(C)(C)C	4480.7	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)O[C@H](C(=O)O)[C@H]1O	4471.8	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O	4481.7	Semi standard non polar	33892256
Estriol-3-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4458.2	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4641.6	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4661.9	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4649.5	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@@H]1O[Si](C)(C)C(C)(C)C	4649.9	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4657.6	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O	4676.5	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4638.8	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4645.3	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4676.0	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4642.2	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4647.9	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4650.0	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4652.7	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4663.1	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4648.4	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4670.9	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4646.6	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1CC2C3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)=CC=C4C3CC[C@]2(C)[C@H]1O	4651.3	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4651.6	Semi standard non polar	33892256
Estriol-3-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CCC2C3CC[C@@]3(C)C2C[C@@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4654.1	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-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0012-3003900000-3a759fac05f0b13014fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol-3-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-2111069000-aa834adc6c9496013e47	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol-3-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-3-glucuronide 10V, Positive-QTOF	splash10-00rj-0190800000-d1c6fc118050f296177e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 20V, Positive-QTOF	splash10-00dr-0290100000-f9cd4d37e0002e8d2d7d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 40V, Positive-QTOF	splash10-00dr-0690000000-fe172a1edd7eabc9e795	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 10V, Negative-QTOF	splash10-03y0-1240900000-541a32d4a20df007f92e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 20V, Negative-QTOF	splash10-00kr-1290300000-42261425fa6d65092982	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 40V, Negative-QTOF	splash10-000i-3190000000-8366728f76e8fb479901	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 10V, Positive-QTOF	splash10-014i-0063900000-72267838e3bc10796ac6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 20V, Positive-QTOF	splash10-0670-0225900000-c023ca158db64dbf7a17	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 40V, Positive-QTOF	splash10-05tf-0953300000-6284210872a751951cf0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 10V, Negative-QTOF	splash10-03di-0100900000-58bd2cdf71264bfe1c81	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 20V, Negative-QTOF	splash10-00kr-1090200000-46db53c3915f95a654c2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-3-glucuronide 40V, Negative-QTOF	splash10-052r-5091200000-163c1340ff01e125474d	2021-09-25	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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Amniotic Fluid	Detected and Quantified	0.017 +/- 0.004 uM	Adult (>18 years old)	Both	Normal	2994907	details
Blood	Detected and Quantified	0.014 +/- 0.003 uM	Adult (>18 years old)	Female	Normal	2994907	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Amniotic Fluid	Detected and Quantified	0.00441 +/- 0.00247 uM	Adult (>18 years old)	Female	Ambulant pregnancy	2994907	details
Blood	Detected and Quantified	0.0858 +/- 0.0462 uM	Adult (>18 years old)	Female	Ambulant pregnancy	2994907	details
Urine	Detected and Quantified	0.0013 +/- 0.00051 umol/mmol creatinine	Adult (>18 years old)	Male	Severe coronary artery disease	6460495	details
Urine	Detected and Quantified	0.0013 +/- 0.00046 umol/mmol creatinine	Adult (>18 years old)	Male	Minor electrocardiongraphic abnormalities and/or arrhythmia with negative coronary arteriograms	6460495	details
Urine	Detected and Quantified	0.43 +/- 0.86 umol/mmol creatinine	Adult (>18 years old)	Female	Pregnancy	12833386	details
Urine	Detected and Quantified	0.95 +/- 0.45 umol/mmol creatinine	Adult (>18 years old)	Both	Ambulant pregnancy	2994907	details

Associated Disorders and Diseases

Disease References

Pregnancy

Yang YJ, Lee J, Choi MH, Chung BC: Direct determination of estriol 3- and 16-glucuronides in pregnancy urine by column-switching liquid chromatography with electrospray tandem mass spectrometry. Biomed Chromatogr. 2003 Jun;17(4):219-25. [PubMed:12833386 ]
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

FDB027487

KNApSAcK ID

Not Available

Chemspider ID

141153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160638

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-3-glucuronide (HMDB0010335)

MOL for HMDB0010335 (Estriol-3-glucuronide)

3D MOL for HMDB0010335 (Estriol-3-glucuronide)

3D SDF for HMDB0010335 (Estriol-3-glucuronide)

3D-SDF for HMDB0010335 (Estriol-3-glucuronide)

PDB for HMDB0010335 (Estriol-3-glucuronide)

3D PDB for HMDB0010335 (Estriol-3-glucuronide)

SMILES for HMDB0010335 (Estriol-3-glucuronide)

INCHI for HMDB0010335 (Estriol-3-glucuronide)

Structure for HMDB0010335 (Estriol-3-glucuronide)

3D Structure for HMDB0010335 (Estriol-3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes