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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (22) Show 22 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-08-06 16:08:07 UTC

Update Date

2021-09-14 15:40:19 UTC

HMDB ID

HMDB0006766

Secondary Accession Numbers

HMDB06766

Metabolite Identification

Common Name

Estriol-16-Glucuronide

Description

Estriol-16-glucuronide is a glucuronide derivative of the steroid estriol where the glucuronic acid is attached to the 16-hydroxyl group of Estriol. 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. Estriol (also known as oestriol) is one of the three main estrogens produced by the human body. It is only produced in significant amounts during pregnancy as it is made by the placenta.

Structure

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

 
  Mrv0541 02231220512D          

 33 37  0  0  1  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    0.3994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1994    0.6797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8301    0.1479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6849   -0.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9089   -0.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2782   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3944   -2.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156   -1.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    0.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    1.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
  9 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  6  0  0  0
 15 23  1  1  0  0  0
 14 24  1  6  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0006766
     RDKit          3D
Estriol-16-Glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
    0.7399    2.6062   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    1.4236    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5679    1.5117    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    1.5215    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.2291    0.7468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6493    0.0256    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    0.8788    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    0.5558    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -0.5749   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -0.8573   -0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702   -1.4340   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -1.1179   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -1.9788   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -1.1656   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    0.1081   -0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9498    0.1093    0.0561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1423    0.1031   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.5968   -0.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0990   -0.5195    0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -0.3932   -0.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3067   -0.3603    0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -0.0066    0.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5074    0.4027    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6542    0.7422    0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    0.4191    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0383   -1.2057   -0.5379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3731   -1.0614   -0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -1.3017   -1.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5133   -2.3505   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -1.5043   -1.2482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8169   -1.4612   -2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    1.1976    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4623    2.3323    1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    2.3719   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    3.3892    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    3.0870   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    0.6869    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.5243    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    1.6996    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    2.3384    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -0.5961    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    1.7668    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7616    1.2263    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -1.6600   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -2.3487   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -2.7134   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -2.5878    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.8099   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.9537   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.9541   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.7020    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    0.7914   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.9240   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    1.3319   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    0.5672   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    0.8139   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493    1.2091    2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434   -2.1172    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9046   -1.4108   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -0.3131   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.0171   -3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -2.4926   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -2.1862   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.4052    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    2.1990    2.4419 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 16  2  1  0
 30 20  1  0
 32  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  6
 20 55  1  6
 22 56  1  6
 25 57  1  0
 26 58  1  1
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  1
 31 63  1  0
 32 64  1  1
 33 65  1  0
M  END

 
  Mrv0541 02231220512D          

 33 37  0  0  1  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    0.3994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1994    0.6797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8301    0.1479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6849   -0.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9089   -0.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2782   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3944   -2.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156   -1.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    0.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446    1.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
  9 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  6  0  0  0
 15 23  1  1  0  0  0
 14 24  1  6  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006766

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O

> <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(21(24)29)32-23-19(28)17(26)18(27)20(33-23)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>
FQYGGFDZJFIDPU-JRSYHJKYSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.5055

> <EXACT_MASS>
464.204632622

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.42230571826707

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

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.220036613666667

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.321463239537326

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.457276818780923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.346062051897775

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
113.5469

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006766
     RDKit          3D
Estriol-16-Glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
    0.7399    2.6062   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    1.4236    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5679    1.5117    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    1.5215    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.2291    0.7468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6493    0.0256    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    0.8788    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    0.5558    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -0.5749   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -0.8573   -0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702   -1.4340   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -1.1179   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -1.9788   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -1.1656   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    0.1081   -0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9498    0.1093    0.0561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1423    0.1031   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.5968   -0.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0990   -0.5195    0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -0.3932   -0.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3067   -0.3603    0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -0.0066    0.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5074    0.4027    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6542    0.7422    0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    0.4191    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0383   -1.2057   -0.5379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3731   -1.0614   -0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -1.3017   -1.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5133   -2.3505   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -1.5043   -1.2482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8169   -1.4612   -2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    1.1976    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4623    2.3323    1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    2.3719   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    3.3892    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    3.0870   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    0.6869    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.5243    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    1.6996    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    2.3384    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -0.5961    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    1.7668    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7616    1.2263    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -1.6600   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -2.3487   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -2.7134   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -2.5878    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.8099   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.9537   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.9541   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.7020    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    0.7914   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.9240   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    1.3319   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    0.5672   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    0.8139   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493    1.2091    2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434   -2.1172    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9046   -1.4108   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -0.3131   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.0171   -3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -2.4926   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -2.1862   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.4052    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    2.1990    2.4419 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 16  2  1  0
 30 20  1  0
 32  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  6
 20 55  1  6
 22 56  1  6
 25 57  1  0
 26 58  1  1
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  1
 31 63  1  0
 32 64  1  1
 33 65  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.397  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882  -1.480   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.813   1.738   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.991   0.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.439   1.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.616   0.276   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.345  -1.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.897  -1.763   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.719  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.626  -3.279   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.177  -3.802   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.803  -4.272   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      15.522  -2.233   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.065   0.799   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.710   2.785   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.811   2.218   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23   15                                                            
CONECT   24   14                                                            
CONECT   25    6   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0006766
HETATM    1  C1  UNL     1       0.740   2.606  -0.139  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.658   1.424   0.795  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.568   1.512   1.961  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.001   1.522   1.438  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.257   0.229   0.747  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.649   0.026   0.336  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.682   0.879   0.645  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.944   0.556   0.187  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.205  -0.575  -0.557  1.00  0.00           C  
HETATM   10  O1  UNL     1       8.512  -0.857  -0.999  1.00  0.00           O  
HETATM   11  C10 UNL     1       6.170  -1.434  -0.869  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.916  -1.118  -0.418  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.713  -1.979  -0.697  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.574  -1.166  -1.229  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.330   0.108  -0.473  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.950   0.109   0.056  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.142   0.103  -0.943  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.342   0.597  -0.161  1.00  0.00           C  
HETATM   19  O2  UNL     1      -2.099  -0.519   0.182  1.00  0.00           O  
HETATM   20  C18 UNL     1      -3.394  -0.393  -0.277  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.307  -0.360   0.788  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.530  -0.007   0.262  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.507   0.403   1.296  1.00  0.00           C  
HETATM   24  O4  UNL     1      -7.654   0.742   0.897  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.194   0.419   2.659  1.00  0.00           O  
HETATM   26  C21 UNL     1      -6.038  -1.206  -0.538  1.00  0.00           C  
HETATM   27  O6  UNL     1      -7.373  -1.061  -0.881  1.00  0.00           O  
HETATM   28  C22 UNL     1      -5.145  -1.302  -1.762  1.00  0.00           C  
HETATM   29  O7  UNL     1      -5.513  -2.351  -2.590  1.00  0.00           O  
HETATM   30  C23 UNL     1      -3.724  -1.504  -1.248  1.00  0.00           C  
HETATM   31  O8  UNL     1      -2.817  -1.461  -2.280  1.00  0.00           O  
HETATM   32  C24 UNL     1      -0.785   1.198   1.129  1.00  0.00           C  
HETATM   33  O9  UNL     1      -1.462   2.332   1.508  1.00  0.00           O  
HETATM   34  H1  UNL     1       1.120   2.372  -1.131  1.00  0.00           H  
HETATM   35  H2  UNL     1       1.365   3.389   0.329  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.267   3.087  -0.291  1.00  0.00           H  
HETATM   37  H4  UNL     1       1.372   0.687   2.644  1.00  0.00           H  
HETATM   38  H5  UNL     1       1.425   2.524   2.430  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.716   1.700   2.246  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.076   2.338   0.688  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.924  -0.596   1.440  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.482   1.767   1.228  1.00  0.00           H  
HETATM   43  H10 UNL     1       7.762   1.226   0.429  1.00  0.00           H  
HETATM   44  H11 UNL     1       8.736  -1.660  -1.536  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.325  -2.349  -1.460  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.990  -2.713  -1.503  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.440  -2.588   0.189  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.674  -1.810  -1.232  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.793  -0.954  -2.306  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.586   0.954  -1.123  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.823  -0.702   0.776  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.010   0.791  -1.787  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.290  -0.924  -1.336  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.941   1.332  -0.721  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.495   0.567  -0.801  1.00  0.00           H  
HETATM   56  H23 UNL     1      -5.353   0.814  -0.482  1.00  0.00           H  
HETATM   57  H24 UNL     1      -5.649   1.209   2.996  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.843  -2.117   0.069  1.00  0.00           H  
HETATM   59  H26 UNL     1      -7.905  -1.411  -0.102  1.00  0.00           H  
HETATM   60  H27 UNL     1      -5.207  -0.313  -2.268  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.268  -2.017  -3.160  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.731  -2.493  -0.731  1.00  0.00           H  
HETATM   63  H30 UNL     1      -2.938  -2.186  -2.939  1.00  0.00           H  
HETATM   64  H31 UNL     1      -0.806   0.405   1.932  1.00  0.00           H  
HETATM   65  H32 UNL     1      -1.767   2.199   2.442  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   16   32
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   32   54
CONECT   19   20
CONECT   20   21   30   55
CONECT   21   22
CONECT   22   23   26   56
CONECT   23   24   24   25
CONECT   25   57
CONECT   26   27   28   58
CONECT   27   59
CONECT   28   29   30   60
CONECT   29   61
CONECT   30   31   62
CONECT   31   63
CONECT   32   33   64
CONECT   33   65
END

HMDB0006766
     RDKit          3D
Estriol-16-Glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
    0.7399    2.6062   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    1.4236    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5679    1.5117    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    1.5215    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.2291    0.7468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6493    0.0256    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    0.8788    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441    0.5558    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -0.5749   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -0.8573   -0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702   -1.4340   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -1.1179   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -1.9788   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -1.1656   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    0.1081   -0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9498    0.1093    0.0561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1423    0.1031   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.5968   -0.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0990   -0.5195    0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -0.3932   -0.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3067   -0.3603    0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -0.0066    0.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5074    0.4027    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6542    0.7422    0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    0.4191    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0383   -1.2057   -0.5379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3731   -1.0614   -0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -1.3017   -1.7620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5133   -2.3505   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -1.5043   -1.2482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8169   -1.4612   -2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    1.1976    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4623    2.3323    1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    2.3719   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    3.3892    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    3.0870   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    0.6869    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.5243    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    1.6996    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    2.3384    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -0.5961    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    1.7668    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7616    1.2263    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -1.6600   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -2.3487   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -2.7134   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -2.5878    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.8099   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.9537   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.9541   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.7020    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    0.7914   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.9240   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    1.3319   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    0.5672   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    0.8139   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493    1.2091    2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434   -2.1172    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9046   -1.4108   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -0.3131   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.0171   -3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -2.4926   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -2.1862   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.4052    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    2.1990    2.4419 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 16  2  1  0
 30 20  1  0
 32  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  6
 20 55  1  6
 22 56  1  6
 25 57  1  0
 26 58  1  1
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  1
 31 63  1  0
 32 64  1  1
 33 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16-Glucuronide-estriol	ChEBI
16alpha,17beta-Estriol 16-(beta-D-glucuronide)	ChEBI
16alpha,17beta-Estriol 16-O-(beta-D-glucuronide)	ChEBI
Estra-1,3,5(10)-triene-3,16alpha,17beta-triol 16-D-glucuronide	ChEBI
Estriol-16-glucosiduronate	ChEBI
Estriol-16alpha-glucuronide	ChEBI
Oestriol-16alpha-glucuronide	ChEBI
16a,17b-Estriol 16-(b-D-glucuronide)	Generator
16Α,17β-estriol 16-(β-D-glucuronide)	Generator
16a,17b-Estriol 16-O-(b-D-glucuronide)	Generator
16Α,17β-estriol 16-O-(β-D-glucuronide)	Generator
Estra-1,3,5(10)-triene-3,16a,17b-triol 16-D-glucuronide	Generator
Estra-1,3,5(10)-triene-3,16α,17β-triol 16-D-glucuronide	Generator
Estriol-16-glucosiduronic acid	Generator
Estriol-16a-glucuronide	Generator
Estriol-16α-glucuronide	Generator
Oestriol-16a-glucuronide	Generator
Oestriol-16α-glucuronide	Generator
16alpha,17beta-Estriol 16-(beta-delta-glucuronide)	HMDB
Estriol-16 alpha-(beta-D-glucuronide)	HMDB
Estriol-16 alpha-(beta-D-glucuronide), sodium salt	HMDB
Estriol-16-(beta-D-glucuronide), (16beta,17beta)-isomer	HMDB
3,17 beta-Dihydroxy-1,3,5(10)-estratrien-16 alpha-yl-beta-D-glucopyranosiduronic acid	HMDB
Estriol-16 alpha-glucuronide	HMDB

Chemical Formula

C₂₄H₃₂O₉

Average Molecular Weight

464.5055

Monoisotopic Molecular Weight

464.204632622

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

1852-50-2

SMILES

C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O

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(21(24)29)32-23-19(28)17(26)18(27)20(33-23)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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

steroid saponin (CHEBI:766 )
C18 steroids (estrogens) and derivatives (C05504 )
Glucuronides (C05504 )
Glucuronides (LMST05010008 )

Ontology

Physiological effect

Health effect

Pregnancy (HMDB: HMDB0006766)

Disposition

Biological location

Cell membrane (HMDB: HMDB0006766)

Biofluid or Excreta

Blood (HMDB: HMDB0006766)
Urine (HMDB: HMDB0006766)

Tissue substructure

Hepatic tissue (HMDB: HMDB0006766)

Organ

Liver (HMDB: HMDB0006766)
Kidney (HMDB: HMDB0006766)

Excreta

Biofluid or Excreta

Urine (PMID: 12833386)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0006766)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006766)

Source

Endogenous

Endogenous (HMDB: HMDB0006766)

Animal

Animal (HMDB: HMDB0006766)

Exogenous

Food

Food (HMDB: HMDB0006766)

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: HMDB0006766)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0006766)

Cellular process

Cell signaling (HMDB: HMDB0006766)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0006766)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006766)

Molecular messenger

Signaling molecule (HMDB: HMDB0006766)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006766)

Emulsifier (HMDB: HMDB0006766)

Pharmaceutical industry

Biomarker

Pregnancy (MarkerDB: MDB00000489)

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	1.05 g/L	ALOGPS
logP	1.03	ALOGPS
logP	1.22	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-3.3	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	48.42 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]-	237.941	30932474
DeepCCS	[M+Na]+	211.716	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estriol-16-Glucuronide	C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O	4620.9	Standard polar	33892256
Estriol-16-Glucuronide	C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O	3964.0	Standard non polar	33892256
Estriol-16-Glucuronide	C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O	4275.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estriol-16-Glucuronide,1TMS,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[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O	3955.8	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O	3931.6	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	3907.0	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	3917.1	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O	3894.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,1TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	3967.6	Semi standard non polar	33892256
Estriol-16-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[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O	3895.3	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TMS,isomer #10	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O	3837.7	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O	3851.0	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	3865.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TMS,isomer #13	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O	3854.4	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	3883.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TMS,isomer #15	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	3872.9	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TMS,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[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O	3919.0	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TMS,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[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	3915.4	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TMS,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[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	3916.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TMS,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[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	3934.9	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O	3879.7	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O	3864.7	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	3868.0	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	3898.3	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O	3899.4	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	3926.1	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,isomer #11	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O	3838.9	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,isomer #12	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O	3844.1	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,isomer #13	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O[Si](C)(C)C	3872.2	Semi standard non polar	33892256
Estriol-16-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]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)[C@@H]2O	3826.2	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	3850.5	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	3850.4	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,isomer #17	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O	3829.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,isomer #18	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O[Si](C)(C)C	3839.0	Semi standard non polar	33892256
Estriol-16-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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	3841.0	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O	3883.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,isomer #20	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O[Si](C)(C)C	3858.3	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O	3896.3	Semi standard non polar	33892256
Estriol-16-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[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	3904.7	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,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[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)[C@@H]2O	3902.8	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O	3895.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,isomer #7	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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C	3926.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,isomer #8	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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O	3893.1	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TMS,isomer #9	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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	3922.6	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O	3881.8	Semi standard non polar	33892256
Estriol-16-Glucuronide,4TMS,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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	3911.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,4TMS,isomer #11	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O	3826.4	Semi standard non polar	33892256
Estriol-16-Glucuronide,4TMS,isomer #12	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O[Si](C)(C)C	3834.8	Semi standard non polar	33892256
Estriol-16-Glucuronide,4TMS,isomer #13	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O[Si](C)(C)C	3845.9	Semi standard non polar	33892256
Estriol-16-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]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)[C@@H]2O[Si](C)(C)C	3846.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,4TMS,isomer #15	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O[Si](C)(C)C	3839.5	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O	3886.9	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O[Si](C)(C)C	3914.1	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O	3880.5	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O[Si](C)(C)C	3893.0	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O[Si](C)(C)C	3918.3	Semi standard non polar	33892256
Estriol-16-Glucuronide,4TMS,isomer #7	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]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)[C@@H]2O	3881.8	Semi standard non polar	33892256
Estriol-16-Glucuronide,4TMS,isomer #8	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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C	3919.1	Semi standard non polar	33892256
Estriol-16-Glucuronide,4TMS,isomer #9	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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	3908.1	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O	3865.6	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O[Si](C)(C)C	3902.6	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O[Si](C)(C)C	3906.3	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O[Si](C)(C)C	3911.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,5TMS,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[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)[C@@H]2O[Si](C)(C)C	3917.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,5TMS,isomer #6	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@@H](O[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)[C@@H]2O[Si](C)(C)C	3835.5	Semi standard non polar	33892256
Estriol-16-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[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)[C@@H]2O[Si](C)(C)C	3897.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,1TBDMS,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[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O	4206.0	Semi standard non polar	33892256
Estriol-16-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]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O	4163.1	Semi standard non polar	33892256
Estriol-16-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]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@@H]1O	4142.0	Semi standard non polar	33892256
Estriol-16-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]1C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]2(C)[C@H]1O	4152.2	Semi standard non polar	33892256
Estriol-16-Glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4160.4	Semi standard non polar	33892256
Estriol-16-Glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@@]21C	4189.0	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4378.1	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4320.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O	4338.2	Semi standard non polar	33892256
Estriol-16-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]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4314.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4342.9	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,isomer #14	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]1C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C	4352.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4354.0	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,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[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O	4397.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,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[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[C@@H]2O	4404.8	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,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[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]2O	4400.9	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,isomer #5	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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C(C)(C)C	4413.1	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4351.9	Semi standard non polar	33892256
Estriol-16-Glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4354.3	Semi standard non polar	33892256
Estriol-16-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]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4327.0	Semi standard non polar	33892256
Estriol-16-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]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4321.2	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4606.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #10	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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C	4630.2	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4550.4	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4530.9	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4504.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4528.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4518.8	Semi standard non polar	33892256
Estriol-16-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]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4488.8	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4519.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4495.3	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4512.1	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4599.5	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4548.7	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4585.9	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(O[Si](C)(C)C(C)(C)C)=CC=C5[C@H]4CC[C@]3(C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4593.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #5	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]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)[C@@H]2O	4581.0	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,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]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)[C@@H]2O	4587.8	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,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]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[C@@H]2O[Si](C)(C)C(C)(C)C	4623.6	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #8	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]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)[C@@H]2O	4576.1	Semi standard non polar	33892256
Estriol-16-Glucuronide,3TBDMS,isomer #9	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]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[C@@H]2O[Si](C)(C)C(C)(C)C	4625.6	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-16-Glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-4392400000-028c6673c6c910e328e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol-16-Glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-4464439000-3a8d8015878b64f4ae6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol-16-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Estriol-16-Glucuronide 35V, Positive-QTOF	splash10-0udi-0890000000-4177493eabdd70f55949	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Estriol-16-Glucuronide 35V, Negative-QTOF	splash10-03di-0000900000-ef9264b9080b4f5d47fc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 10V, Positive-QTOF	splash10-00ks-0190700000-3cad34f4ee263426ee6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 20V, Positive-QTOF	splash10-0079-0290100000-392db9f0ec30dadca8f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 40V, Positive-QTOF	splash10-022i-1790000000-50c27dbbb3498c263d18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 10V, Negative-QTOF	splash10-03y0-1240900000-41ceb90b47fb4e01930a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 20V, Negative-QTOF	splash10-00kr-1290200000-bf177805da030565adf9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 40V, Negative-QTOF	splash10-000i-3190000000-e5f4f8873e0c925e0c36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 10V, Positive-QTOF	splash10-014i-0040900000-86d50991e1f507d38a76	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 20V, Positive-QTOF	splash10-0udi-0390200000-357fee85c049522b3711	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 40V, Positive-QTOF	splash10-00xr-3951000000-5a508265bff3a4ca82d8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 10V, Negative-QTOF	splash10-03di-0000900000-9dbabbd46bb7ce66dc57	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 20V, Negative-QTOF	splash10-03di-3222900000-4f1552c69d7fe2d1be51	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol-16-Glucuronide 40V, Negative-QTOF	splash10-0a4i-9206300000-28e01aa58908bff63131	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	9.8 +/- 0.16 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	2994907	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	1.58 +/- 0.86 umol/mmol creatinine	Adult (>18 years old)	Female	Pregnancy	12833386	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 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024069

KNApSAcK ID

Not Available

Chemspider ID

109041

KEGG Compound ID

C05504

BioCyc ID

Not Available

BiGG ID

45936

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122281

PDB ID

Not Available

ChEBI ID

766

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000489

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Lampinen-Salomonsson M, Bondesson U, Petersson C, Hedeland M: Differentiation of estriol glucuronide isomers by chemical derivatization and electrospray tandem mass spectrometry. Rapid Commun Mass Spectrom. 2006;20(9):1429-40. [PubMed:16586468 ]

Only showing the first 10 proteins. There are 22 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

Reactions

Uridine diphosphate glucuronic acid + Estriol → Uridine 5'-diphosphate + Estriol-16-Glucuronide	details

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

Reactions

Uridine diphosphate glucuronic acid + Estriol → Uridine 5'-diphosphate + Estriol-16-Glucuronide	details

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

Reactions

Uridine diphosphate glucuronic acid + Estriol → Uridine 5'-diphosphate + Estriol-16-Glucuronide	details

Enzyme Details

4. UDP-glucuronosyltransferase 2B10

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Reactions

Uridine diphosphate glucuronic acid + Estriol → Uridine 5'-diphosphate + Estriol-16-Glucuronide	details

Enzyme Details

5. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Reactions

Uridine diphosphate glucuronic acid + Estriol → Uridine 5'-diphosphate + Estriol-16-Glucuronide	details

Enzyme Details

6. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Reactions

Uridine diphosphate glucuronic acid + Estriol → Uridine 5'-diphosphate + Estriol-16-Glucuronide	details

Enzyme Details

7. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Reactions

Uridine diphosphate glucuronic acid + Estriol → Uridine 5'-diphosphate + Estriol-16-Glucuronide	details

Enzyme Details

8. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Uridine diphosphate glucuronic acid + Estriol → Uridine 5'-diphosphate + Estriol-16-Glucuronide	details

Enzyme Details

9. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Reactions

Uridine diphosphate glucuronic acid + Estriol → Uridine 5'-diphosphate + Estriol-16-Glucuronide	details

Enzyme Details

10. 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

Reactions

Uridine diphosphate glucuronic acid + Estriol → Uridine 5'-diphosphate + Estriol-16-Glucuronide	details

Only showing the first 10 proteins. There are 22 proteins in total.

Show all enzymes and transporters

Showing metabocard for Estriol-16-Glucuronide (HMDB0006766)

MOL for HMDB0006766 (Estriol-16-Glucuronide)

3D MOL for HMDB0006766 (Estriol-16-Glucuronide)

3D SDF for HMDB0006766 (Estriol-16-Glucuronide)

3D-SDF for HMDB0006766 (Estriol-16-Glucuronide)

PDB for HMDB0006766 (Estriol-16-Glucuronide)

3D PDB for HMDB0006766 (Estriol-16-Glucuronide)

SMILES for HMDB0006766 (Estriol-16-Glucuronide)

INCHI for HMDB0006766 (Estriol-16-Glucuronide)

Structure for HMDB0006766 (Estriol-16-Glucuronide)

3D Structure for HMDB0006766 (Estriol-16-Glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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