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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:38:47 UTC

Update Date

2021-09-26 23:04:17 UTC

HMDB ID

HMDB0251976

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estriol 3-glucuronide

Description

Estriol 3-glucuronide belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on Estriol 3-glucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estriol 3-glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estriol 3-glucuronide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112111392D          

 33 37  0  0  0  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  0  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  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  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
    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
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  0  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  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END

HMDB0251976
     RDKit          3D
Estriol 3-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -5.5589    0.9359    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939    0.0934    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.9235   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    1.4929   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.3547   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    0.7593   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    2.1170   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.4373   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    1.4319   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    1.7653   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.9727   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.2309   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035    0.3071   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -1.0350   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.3119   -2.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955   -2.0355   -2.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    0.2347   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    0.3916   -1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    1.4192    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    2.5572   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    1.2823    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.2248    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.1093   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.2186   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -1.6395   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -1.6445    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.8580    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.4063    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -1.6156    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778   -2.2579    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -3.2968    0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -1.1551    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654   -1.4425   -0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    0.3262    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586    1.5187    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181    1.6656    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349    0.2307   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    1.7208   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.9369    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    2.2770   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    0.0845   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    2.8801   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    3.4645   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358   -0.0886   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    0.6773   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263   -1.9132   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6405   -0.7120   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768    0.9937   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    1.4888    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    2.7332   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    2.2492    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.2250    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -0.7154   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -2.3090   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.8698   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -2.6812    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -1.0858    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -1.5702   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658    0.3334    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -1.2541    3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -2.3058    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685   -2.6841    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970   -3.9038    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274   -0.9722    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -2.4144   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 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
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 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  0
 13 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
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 20 50  1  0
 21 51  1  0
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 23 53  1  0
 25 54  1  0
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 29 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
M  END

  Mrv1652309112111392D          

 33 37  0  0  0  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  0  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  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  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
    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
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
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  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 20  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251976

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C4)C1CC(O)C2O

> <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)

> <INCHI_KEY>
UZKIAJMSMKLBQE-UHFFFAOYSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.511

> <EXACT_MASS>
464.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.49418246944252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.7228041660000002

> <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>
113.27799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251976
     RDKit          3D
Estriol 3-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -5.5589    0.9359    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939    0.0934    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.9235   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    1.4929   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.3547   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    0.7593   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    2.1170   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.4373   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    1.4319   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    1.7653   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.9727   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.2309   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035    0.3071   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -1.0350   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.3119   -2.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955   -2.0355   -2.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    0.2347   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    0.3916   -1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    1.4192    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    2.5572   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    1.2823    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.2248    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.1093   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.2186   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -1.6395   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -1.6445    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.8580    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.4063    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -1.6156    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778   -2.2579    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -3.2968    0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -1.1551    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654   -1.4425   -0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    0.3262    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586    1.5187    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181    1.6656    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349    0.2307   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    1.7208   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.9369    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    2.2770   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    0.0845   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    2.8801   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    3.4645   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358   -0.0886   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    0.6773   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263   -1.9132   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6405   -0.7120   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768    0.9937   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    1.4888    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    2.7332   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    2.2492    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.2250    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -0.7154   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -2.3090   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.8698   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -2.6812    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -1.0858    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -1.5702   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658    0.3334    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -1.2541    3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -2.3058    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685   -2.6841    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970   -3.9038    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274   -0.9722    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -2.4144   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  0
 13 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 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  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398  -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       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.168  -1.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.207   0.406   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.716  -0.500   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.708  -1.678   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.239   0.948   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.637  -3.939   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.652  -1.585   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   16                                                  
CONECT    6    5    7   13                                                  
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                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15    5   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25                                                            
CONECT   32   24                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0251976
HETATM    1  C1  UNL     1      -5.559   0.936   2.052  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.894   0.093   1.003  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.781   0.923  -0.262  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.379   1.493  -0.274  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.443   0.355  -0.614  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.037   0.759  -0.629  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.670   2.117  -0.641  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.665   2.437  -0.662  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.649   1.432  -0.672  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.977   1.765  -0.693  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.104   0.973  -0.708  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.893   1.231  -1.841  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.904   0.307  -1.976  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.463  -1.035  -2.405  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.260  -1.312  -2.637  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.395  -2.035  -2.561  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.769   0.235  -0.727  1.00  0.00           C  
HETATM   18  O5  UNL     1       8.103   0.392  -1.057  1.00  0.00           O  
HETATM   19  C14 UNL     1       6.365   1.419   0.147  1.00  0.00           C  
HETATM   20  O6  UNL     1       6.560   2.557  -0.668  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.928   1.282   0.525  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.767   0.225   1.418  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.265   0.109  -0.660  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.072  -0.219  -0.639  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.569  -1.639  -0.616  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.552  -1.644   0.565  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.765  -0.858   0.205  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.538  -0.406   1.434  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.897  -1.616   2.279  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.078  -2.258   1.576  1.00  0.00           C  
HETATM   31  O8  UNL     1      -4.639  -3.297   0.742  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.718  -1.155   0.767  1.00  0.00           C  
HETATM   33  O9  UNL     1      -5.765  -1.442  -0.595  1.00  0.00           O  
HETATM   34  H1  UNL     1      -6.247   0.326   2.703  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.859   1.519   2.666  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.218   1.666   1.537  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.935   0.231  -1.120  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.551   1.721  -0.302  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.191   1.937   0.708  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.351   2.277  -1.056  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.698   0.085  -1.682  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.445   2.880  -0.635  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.004   3.465  -0.672  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.836  -0.089  -0.706  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.569   0.677  -2.811  1.00  0.00           H  
HETATM   46  H13 UNL     1       7.326  -1.913  -2.908  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.640  -0.712  -0.195  1.00  0.00           H  
HETATM   48  H15 UNL     1       8.577   0.994  -0.426  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.032   1.489   1.014  1.00  0.00           H  
HETATM   50  H17 UNL     1       7.532   2.733  -0.650  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.593   2.249   0.971  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.635  -0.225   1.537  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.964  -0.715  -0.666  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.274  -2.309  -0.422  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.125  -1.870  -1.543  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.722  -2.681   0.843  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.026  -1.086   1.383  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.443  -1.570  -0.352  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.966   0.333   1.989  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.140  -1.254   3.286  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.055  -2.306   2.361  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.769  -2.684   2.325  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.397  -3.904   0.610  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.727  -0.972   1.137  1.00  0.00           H  
HETATM   65  H32 UNL     1      -5.830  -2.414  -0.724  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

HMDB0251976
     RDKit          3D
Estriol 3-glucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
   -5.5589    0.9359    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939    0.0934    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.9235   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    1.4929   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    0.3547   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    0.7593   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    2.1170   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.4373   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    1.4319   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    1.7653   -0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.9727   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.2309   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035    0.3071   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -1.0350   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.3119   -2.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955   -2.0355   -2.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    0.2347   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    0.3916   -1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    1.4192    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    2.5572   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    1.2823    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.2248    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.1093   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.2186   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -1.6395   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -1.6445    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.8580    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.4063    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -1.6156    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778   -2.2579    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -3.2968    0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -1.1551    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654   -1.4425   -0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    0.3262    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586    1.5187    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181    1.6656    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349    0.2307   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    1.7208   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.9369    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    2.2770   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    0.0845   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    2.8801   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    3.4645   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358   -0.0886   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    0.6773   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263   -1.9132   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6405   -0.7120   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768    0.9937   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    1.4888    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    2.7332   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    2.2492    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.2250    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -0.7154   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -2.3090   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.8698   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -2.6812    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -1.0858    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -1.5702   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658    0.3334    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -1.2541    3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -2.3058    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685   -2.6841    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3970   -3.9038    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274   -0.9722    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -2.4144   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  0
 13 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 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  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-({13,14-dihydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Oestriol glucuronide	HMDB

Chemical Formula

C₂₄H₃₂O₉

Average Molecular Weight

464.511

Monoisotopic Molecular Weight

464.20463261

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C3C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C4)C1CC(O)C2O

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)

InChI Key

UZKIAJMSMKLBQE-UHFFFAOYSA-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-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
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
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

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
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	48.49 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]-	241.072	30932474
DeepCCS	[M+Na]+	217.239	30932474
AllCCS	[M+H]+	209.2	32859911
AllCCS	[M+H-H2O]+	207.5	32859911
AllCCS	[M+NH4]+	210.7	32859911
AllCCS	[M+Na]+	211.1	32859911
AllCCS	[M-H]-	197.5	32859911
AllCCS	[M+Na-2H]-	198.3	32859911
AllCCS	[M+HCOO]-	199.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Estriol 3-glucuronide,1TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	4232.4	Semi standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	3798.3	Standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	5247.5	Standard polar	33892256
Estriol 3-glucuronide,1TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4250.1	Semi standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	3798.5	Standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	5234.2	Standard polar	33892256
Estriol 3-glucuronide,1TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4247.1	Semi standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	3796.5	Standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	5245.2	Standard polar	33892256
Estriol 3-glucuronide,1TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O	4188.9	Semi standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O	3857.0	Standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O	5261.3	Standard polar	33892256
Estriol 3-glucuronide,1TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4231.3	Semi standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3797.3	Standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	5283.7	Standard polar	33892256
Estriol 3-glucuronide,1TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4233.2	Semi standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3791.0	Standard non polar	33892256
Estriol 3-glucuronide,1TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	5175.9	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	4182.7	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	3914.0	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	5091.2	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4201.2	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	3914.0	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	5091.6	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4184.5	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3859.3	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	5121.6	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4188.3	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3858.6	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	5008.1	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4112.8	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3912.2	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	5127.5	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4123.5	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3912.2	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	5014.8	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4178.3	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3849.1	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	5016.1	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4250.0	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	3868.5	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	5052.9	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4250.4	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	3875.8	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	5092.8	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4163.7	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3860.5	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	5121.0	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4163.9	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3863.7	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	5007.2	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4201.1	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	3916.2	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	5086.9	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4272.3	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	3865.8	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	5062.8	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4196.7	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3862.2	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	5115.2	Standard polar	33892256
Estriol 3-glucuronide,2TMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4189.0	Semi standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3862.8	Standard non polar	33892256
Estriol 3-glucuronide,2TMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	5001.3	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4160.6	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	3995.2	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4856.8	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4063.9	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3927.3	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4809.0	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4167.9	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	3985.2	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4863.6	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4043.7	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3982.1	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4918.8	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4045.3	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3989.6	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4812.4	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4132.3	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3927.6	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4895.2	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4136.8	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3933.0	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4788.6	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #16	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4087.6	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #16	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3925.8	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #16	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4810.8	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #17	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4070.0	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #17	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3979.9	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #17	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4917.9	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #18	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4079.1	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #18	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3984.6	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #18	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4811.8	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #19	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4093.3	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #19	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3923.1	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #19	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4811.1	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4156.0	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4016.7	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4893.4	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #20	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4027.7	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #20	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3976.1	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #20	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4814.0	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4048.9	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3980.2	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4916.5	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4055.3	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3985.8	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4810.8	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4239.1	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	3939.8	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4837.0	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4118.6	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3929.3	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4885.6	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4119.8	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3938.2	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4780.3	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4116.4	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3950.5	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4927.0	Standard polar	33892256
Estriol 3-glucuronide,3TMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4116.9	Semi standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	3957.6	Standard non polar	33892256
Estriol 3-glucuronide,3TMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4820.7	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4161.6	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4067.0	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O	4625.5	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4054.2	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4010.5	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4624.9	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4025.3	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4033.1	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4699.7	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4024.1	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4043.4	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4592.6	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3961.4	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4034.4	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4615.8	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4060.9	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3975.9	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4589.2	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4004.6	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4039.8	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4609.3	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4034.8	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4042.5	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4694.0	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4029.7	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4052.8	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4588.4	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4030.7	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4077.2	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4729.8	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4032.1	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4086.5	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4622.5	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3985.8	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4036.6	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4609.7	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4110.4	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	3990.8	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4669.7	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4114.3	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4000.5	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4562.9	Standard polar	33892256
Estriol 3-glucuronide,4TMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4056.7	Semi standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3984.0	Standard non polar	33892256
Estriol 3-glucuronide,4TMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4583.3	Standard polar	33892256
Estriol 3-glucuronide,5TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4023.7	Semi standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4113.0	Standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O	4442.1	Standard polar	33892256
Estriol 3-glucuronide,5TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4024.1	Semi standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4123.7	Standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C	4339.7	Standard polar	33892256
Estriol 3-glucuronide,5TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3950.5	Semi standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4095.4	Standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4379.6	Standard polar	33892256
Estriol 3-glucuronide,5TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3966.8	Semi standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4127.9	Standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4412.8	Standard polar	33892256
Estriol 3-glucuronide,5TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4035.9	Semi standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4039.8	Standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4355.6	Standard polar	33892256
Estriol 3-glucuronide,5TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3946.1	Semi standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4086.8	Standard non polar	33892256
Estriol 3-glucuronide,5TMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4385.9	Standard polar	33892256
Estriol 3-glucuronide,6TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	3948.3	Semi standard non polar	33892256
Estriol 3-glucuronide,6TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4138.6	Standard non polar	33892256
Estriol 3-glucuronide,6TMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C)C2O[Si](C)(C)C	4134.2	Standard polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	4474.9	Semi standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	4082.7	Standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	5368.4	Standard polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4498.8	Semi standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4085.7	Standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	5354.0	Standard polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4490.1	Semi standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4086.0	Standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	5367.3	Standard polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O	4448.1	Semi standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O	4150.9	Standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O	5365.6	Standard polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4459.3	Semi standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4086.3	Standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5393.1	Standard polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4458.6	Semi standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4071.0	Standard non polar	33892256
Estriol 3-glucuronide,1TBDMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	5297.9	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	4664.6	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	4443.9	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O	5253.8	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4675.5	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4443.6	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	5254.5	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4649.8	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4377.5	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5274.4	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4651.7	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4369.8	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	5178.5	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4584.2	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4433.9	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5272.3	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4586.3	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4427.5	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	5177.2	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4622.7	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4357.8	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	5172.7	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4716.3	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4380.6	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	5226.9	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4715.7	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4396.4	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	5264.5	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4628.4	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4376.4	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5272.9	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4625.7	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4371.8	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	5176.9	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4670.1	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4440.3	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	5246.3	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4737.3	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4380.0	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	5235.2	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4660.3	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4372.5	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5264.1	Standard polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4657.6	Semi standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4369.3	Standard non polar	33892256
Estriol 3-glucuronide,2TBDMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	5167.7	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4830.9	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	4698.7	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #1	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O	5067.3	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4734.8	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4603.5	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #10	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	5006.6	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4842.3	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4688.2	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #11	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	5070.2	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4709.8	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4669.7	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #12	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5103.7	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4719.9	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4671.1	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #13	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	5015.9	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4801.4	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4612.8	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #14	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5086.7	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4812.9	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4612.3	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #15	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4997.5	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #16	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4758.0	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #16	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4592.5	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #16	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4999.5	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #17	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4729.3	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #17	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4681.6	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #17	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5106.3	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #18	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4739.0	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #18	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4680.0	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #18	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	5017.5	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #19	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4754.4	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #19	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4605.0	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #19	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	5007.3	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4840.3	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4730.8	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #2	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	5096.5	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #20	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4671.7	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #20	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	4661.0	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #20	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	5006.7	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4713.2	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4678.6	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #3	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5106.7	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4723.2	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4676.5	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #4	CC12CCC3C4=CC=C(OC5OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	5018.6	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4908.9	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	4634.8	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #5	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O	5054.2	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4786.0	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4611.1	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #6	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5083.4	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4797.1	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4612.3	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #7	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4994.3	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4784.4	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	4642.9	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #8	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O[Si](C)(C)C(C)(C)C)C2O	5119.4	Standard polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4793.0	Semi standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	4641.6	Standard non polar	33892256
Estriol 3-glucuronide,3TBDMS,isomer #9	CC12CCC3C4=CC=C(OC5OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC(O)C2O[Si](C)(C)C(C)(C)C	5030.2	Standard 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	2021-09-23	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	splash10-014i-0063900000-72267838e3bc10796ac6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-glucuronide 20V, Positive-QTOF	splash10-0670-0225900000-c023ca158db64dbf7a17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-glucuronide 40V, Positive-QTOF	splash10-05tf-0953300000-6284210872a751951cf0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-glucuronide 10V, Negative-QTOF	splash10-03di-0100900000-11aadae08c39069453a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-glucuronide 20V, Negative-QTOF	splash10-00kr-1090200000-46db53c3915f95a654c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol 3-glucuronide 40V, Negative-QTOF	splash10-052r-5091200000-163c1340ff01e125474d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2707364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Estriol 3-glucuronide

METLIN ID

Not Available

PubChem Compound

3465724

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Estriol 3-glucuronide (HMDB0251976)

MOL for HMDB0251976 (Estriol 3-glucuronide)

3D MOL for HMDB0251976 (Estriol 3-glucuronide)

3D SDF for HMDB0251976 (Estriol 3-glucuronide)

3D-SDF for HMDB0251976 (Estriol 3-glucuronide)

PDB for HMDB0251976 (Estriol 3-glucuronide)

3D PDB for HMDB0251976 (Estriol 3-glucuronide)

SMILES for HMDB0251976 (Estriol 3-glucuronide)

INCHI for HMDB0251976 (Estriol 3-glucuronide)

Structure for HMDB0251976 (Estriol 3-glucuronide)

3D Structure for HMDB0251976 (Estriol 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra