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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 19:30:32 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240503

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enterodiol glucuronide

Description

Enterodiol glucuronide belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on Enterodiol glucuronide.

Structure

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


  Mrv1652310081921302D          

 41 43  0  0  1  0            999 V2000
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    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  6  2  1  0  0  0  0
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 24 41  1  1  0  0  0
M  END

HMDB0240503
     RDKit          3D
Enterodiol glucuronide
 64 66  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652310081921302D          

 41 43  0  0  1  0            999 V2000
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 20 38  1  6  0  0  0
 21 39  1  6  0  0  0
 22 40  1  1  0  0  0
 24 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240503

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O10/c25-11-15(7-13-3-1-5-17(27)9-13)16(12-26)8-14-4-2-6-18(10-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h1-6,9-10,15-16,19-22,24-30H,7-8,11-12H2,(H,31,32)/t15-,16-,19-,20-,21+,22-,24+/m0/s1

> <INCHI_KEY>
AHSOMLRDSRNEEA-NXZKRJRCSA-N

> <FORMULA>
C24H30O10

> <MOLECULAR_WEIGHT>
478.494

> <EXACT_MASS>
478.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.972992775572074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.7004100586666667

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.091182096720518

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3748385100531295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032091814380403

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
118.37239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240503
     RDKit          3D
Enterodiol glucuronide
 64 66  0  0  0  0  0  0  0  0999 V2000
   -8.4482    2.0112    0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2765    1.8361    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    2.8098    1.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989    0.6478    0.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2383    0.7018    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -0.3091    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1654   -0.0292    0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    0.3047   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    0.3947   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    0.7416   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    0.9878   -2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.8977   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.1734   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -0.1177   -0.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1922   -0.7164   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -1.9230   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -0.1492    0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6496    0.2278    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.4933    1.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    0.5648   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    0.4630   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    1.4117    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    1.3640    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4387    0.2999    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9966   -0.6618    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350   -1.7362   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610   -0.5958   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.5620    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -1.6446    1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2413   -2.6298    0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3815   -1.8354    0.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8308   -2.7779    1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -0.5856    1.0060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3716   -0.7276    0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351    3.2658    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164    0.5657   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857   -0.2513   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    0.2051   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.8017   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.2596   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    1.9549   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    1.6069    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -0.8575    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -0.0395   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.0155   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -2.4775   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -1.2394    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.4661    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -0.0019    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    1.7606    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    1.6182   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    0.0506   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    2.2595    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    2.1185    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4339    0.1933    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7286   -2.5574    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -1.3752   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.4939    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -1.7388    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -2.9921   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805   -2.2585   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2081   -2.2904    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630   -0.4331    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781   -0.6141   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 12 28  2  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  4  1  0
 28  8  1  0
 27 21  1  0
  3 35  1  0
  4 36  1  6
  6 37  1  6
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  1
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  1
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  1
 30 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  1
 34 64  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  16.940   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.670   0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.670   5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       4.001  11.550   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.002   9.240   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      13.337  -0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      14.670   2.310   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      12.003   2.310   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.669   4.620   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    1   17                                                       
CONECT    6    2   18                                                       
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9   13   17                                                       
CONECT   10   14   18                                                       
CONECT   11   15   25                                                       
CONECT   12   16   26                                                       
CONECT   13    3    7    9                                                  
CONECT   14    4    8   10                                                  
CONECT   15    7   11   16   35                                             
CONECT   16    8   12   15   36                                             
CONECT   17    5    9   27                                                  
CONECT   18    6   10   33                                                  
CONECT   19   20   21   28   37                                             
CONECT   20   19   22   29   38                                             
CONECT   21   19   24   30   39                                             
CONECT   22   20   23   34   40                                             
CONECT   23   22   31   32                                                  
CONECT   24   21   33   34   41                                             
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   17                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   23                                                            
CONECT   32   23                                                            
CONECT   33   18   24                                                       
CONECT   34   22   24                                                       
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   24                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

COMPND    HMDB0240503
HETATM    1  O1  UNL     1      -8.448   2.011   0.414  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.276   1.836   0.829  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.711   2.810   1.638  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.499   0.648   0.489  1.00  0.00           C  
HETATM    5  O3  UNL     1      -5.238   0.702   1.075  1.00  0.00           O  
HETATM    6  C3  UNL     1      -4.480  -0.309   0.417  1.00  0.00           C  
HETATM    7  O4  UNL     1      -3.165  -0.029   0.629  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.252   0.305  -0.347  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.572   0.395  -1.671  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.573   0.742  -2.591  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.291   0.988  -2.167  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.032   0.898  -0.837  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.463   1.173  -0.384  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.197  -0.118  -0.418  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.192  -0.716  -1.834  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.912  -1.923  -1.732  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.575  -0.149   0.115  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.650   0.228   1.545  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.205   1.493   1.800  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.585   0.565  -0.751  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.929   0.463  -0.113  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.381   1.412   0.779  1.00  0.00           C  
HETATM   23  C17 UNL     1       7.614   1.364   1.398  1.00  0.00           C  
HETATM   24  C18 UNL     1       8.439   0.300   1.101  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.997  -0.662   0.205  1.00  0.00           C  
HETATM   26  O7  UNL     1       8.835  -1.736  -0.092  1.00  0.00           O  
HETATM   27  C20 UNL     1       6.761  -0.596  -0.402  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.928   0.562   0.065  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.923  -1.645   1.006  1.00  0.00           C  
HETATM   30  O8  UNL     1      -4.241  -2.630   0.256  1.00  0.00           O  
HETATM   31  C23 UNL     1      -6.381  -1.835   0.781  1.00  0.00           C  
HETATM   32  O9  UNL     1      -6.831  -2.778   1.735  1.00  0.00           O  
HETATM   33  C24 UNL     1      -7.196  -0.586   1.006  1.00  0.00           C  
HETATM   34  O10 UNL     1      -8.372  -0.728   0.247  1.00  0.00           O  
HETATM   35  H1  UNL     1      -5.835   3.266   1.464  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.316   0.566  -0.616  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.786  -0.251  -0.620  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.565   0.205  -2.005  1.00  0.00           H  
HETATM   39  H5  UNL     1      -1.860   0.802  -3.613  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.495   1.260  -2.882  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.861   1.955  -1.029  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.315   1.607   0.623  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.591  -0.858   0.186  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.625  -0.039  -2.569  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.141  -1.016  -2.047  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.405  -2.477  -1.073  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.895  -1.239   0.068  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.939  -0.466   2.092  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.634  -0.002   2.014  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.317   1.761   2.728  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.362   1.618  -0.922  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.629   0.051  -1.736  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.723   2.259   1.015  1.00  0.00           H  
HETATM   54  H20 UNL     1       7.950   2.118   2.095  1.00  0.00           H  
HETATM   55  H21 UNL     1       9.434   0.193   1.553  1.00  0.00           H  
HETATM   56  H22 UNL     1       8.729  -2.557   0.515  1.00  0.00           H  
HETATM   57  H23 UNL     1       6.444  -1.375  -1.107  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.659   0.494   1.118  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.585  -1.739   2.037  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.839  -2.992  -0.445  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.581  -2.259  -0.216  1.00  0.00           H  
HETATM   62  H28 UNL     1      -7.208  -2.290   2.534  1.00  0.00           H  
HETATM   63  H29 UNL     1      -7.463  -0.433   2.051  1.00  0.00           H  
HETATM   64  H30 UNL     1      -8.178  -0.614  -0.732  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   35
CONECT    4    5   33   36
CONECT    5    6
CONECT    6    7   29   37
CONECT    7    8
CONECT    8    9    9   28
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   28   28
CONECT   13   14   41   42
CONECT   14   15   17   43
CONECT   15   16   44   45
CONECT   16   46
CONECT   17   18   20   47
CONECT   18   19   48   49
CONECT   19   50
CONECT   20   21   51   52
CONECT   21   22   22   27
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   25   55
CONECT   25   26   27   27
CONECT   26   56
CONECT   27   57
CONECT   28   58
CONECT   29   30   31   59
CONECT   30   60
CONECT   31   32   33   61
CONECT   32   62
CONECT   33   34   63
CONECT   34   64
END

HMDB0240503
     RDKit          3D
Enterodiol glucuronide
 64 66  0  0  0  0  0  0  0  0999 V2000
   -8.4482    2.0112    0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2765    1.8361    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    2.8098    1.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989    0.6478    0.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2383    0.7018    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -0.3091    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1654   -0.0292    0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    0.3047   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    0.3947   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    0.7416   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    0.9878   -2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.8977   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.1734   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -0.1177   -0.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1922   -0.7164   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -1.9230   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -0.1492    0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6496    0.2278    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.4933    1.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    0.5648   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    0.4630   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    1.4117    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    1.3640    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4387    0.2999    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9966   -0.6618    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350   -1.7362   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610   -0.5958   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.5620    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -1.6446    1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2413   -2.6298    0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3815   -1.8354    0.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8308   -2.7779    1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -0.5856    1.0060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3716   -0.7276    0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351    3.2658    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164    0.5657   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857   -0.2513   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    0.2051   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.8017   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.2596   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    1.9549   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    1.6069    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -0.8575    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -0.0395   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.0155   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -2.4775   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -1.2394    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.4661    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -0.0019    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    1.7606    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    1.6182   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    0.0506   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    2.2595    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    2.1185    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4339    0.1933    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7286   -2.5574    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -1.3752   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.4939    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -1.7388    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -2.9921   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805   -2.2585   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2081   -2.2904    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630   -0.4331    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781   -0.6141   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 12 28  2  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  4  1  0
 28  8  1  0
 27 21  1  0
  3 35  1  0
  4 36  1  6
  6 37  1  6
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  1
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  1
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  1
 30 60  1  0
 31 61  1  6
 32 62  1  0
 33 63  1  1
 34 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenoxy}oxane-2-carboxylate	HMDB
Enterodiol monoglucuronide	HMDB
Enterodiol-O-beta-D-glucuronide	HMDB
Enterodiol-O-β-D-glucuronide	HMDB
Enterodiol-O-beta-D-glucuronopyranoside	HMDB
Enterodiol-O-glucuronide	HMDB
Enterodiol-O-β-D-glucuronopyranoside	HMDB
Enterodiol glucuronide	HMDB

Chemical Formula

C₂₄H₃₀O₁₀

Average Molecular Weight

478.494

Monoisotopic Molecular Weight

478.183897166

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1

InChI Identifier

InChI=1S/C24H30O10/c25-11-15(7-13-3-1-5-17(27)9-13)16(12-26)8-14-4-2-6-18(10-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h1-6,9-10,15-16,19-22,24-30H,7-8,11-12H2,(H,31,32)/t15-,16-,19-,20-,21+,22-,24+/m0/s1

InChI Key

AHSOMLRDSRNEEA-NXZKRJRCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Dibenzylbutanediol
Dibenzylbutane lignan skeleton
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240503)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240503)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240503)

Tea

Tea products (HMDB: HMDB0240503)

Fat and oil

Olive oil (HMDB: HMDB0240503)

Fruit

Fruits (HMDB: HMDB0240503)

Vegetable

Vegetables (HMDB: HMDB0240503)

Legumes (HMDB: HMDB0240503)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240503)

Nut

Nuts (HMDB: HMDB0240503)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240503)

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	0.89	ALOGPS
logP	0.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.37 m³·mol⁻¹	ChemAxon
Polarizability	47.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.284	30932474
DeepCCS	[M-H]-	183.372	30932474
DeepCCS	[M-2H]-	217.11	30932474
DeepCCS	[M+Na]+	191.108	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.14 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2289 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.01 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1465.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	130.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	106.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	385.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	395.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	515.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	773.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	453.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1114.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	332.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	178.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enterodiol glucuronide	[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1	4948.6	Standard polar	33892256
Enterodiol glucuronide	[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1	4082.6	Standard non polar	33892256
Enterodiol glucuronide	[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1	4329.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Enterodiol glucuronide,1TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	3922.5	Semi standard non polar	33892256
Enterodiol glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)=C1	3974.5	Semi standard non polar	33892256
Enterodiol glucuronide,1TMS,isomer #3	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3920.7	Semi standard non polar	33892256
Enterodiol glucuronide,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3965.6	Semi standard non polar	33892256
Enterodiol glucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O	3988.0	Semi standard non polar	33892256
Enterodiol glucuronide,1TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O	3962.0	Semi standard non polar	33892256
Enterodiol glucuronide,1TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3979.2	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	3824.9	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)=C1	3875.8	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)=C1	3892.8	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #12	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3806.6	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #13	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3842.3	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #14	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3810.5	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #15	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3821.0	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3880.5	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3855.4	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3901.7	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3894.5	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #2	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	3779.5	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3897.6	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #21	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@@H]1O[Si](C)(C)C	3883.6	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #3	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	3808.8	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #4	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	3844.0	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #5	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3812.5	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #6	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3822.5	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #7	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3823.1	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3888.7	Semi standard non polar	33892256
Enterodiol glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2)=C1	3908.2	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3738.0	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #10	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	3786.9	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #11	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3749.4	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #12	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3770.5	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #13	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3784.8	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #14	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3784.1	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #15	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3764.9	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #16	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3779.5	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #17	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3799.5	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #18	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3768.7	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #19	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3776.9	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #2	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	3780.6	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3846.7	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3825.8	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3864.8	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #23	C[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)=C1	3852.0	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #24	C[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)=C1	3849.3	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #25	C[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)=C1	3834.1	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #26	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3786.5	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #27	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3748.6	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #28	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3769.9	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #29	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3783.6	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #3	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	3799.4	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #30	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3783.6	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #31	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3764.7	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #32	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3825.8	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #33	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3839.4	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #34	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3831.2	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #35	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3852.5	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #4	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3769.2	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #5	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3777.6	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #6	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	3729.0	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #7	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	3751.1	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #8	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3717.5	Semi standard non polar	33892256
Enterodiol glucuronide,3TMS,isomer #9	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3724.0	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3729.2	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #10	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3765.1	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #11	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	3741.5	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #12	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3712.7	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #13	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3725.2	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #14	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3746.6	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #15	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3742.9	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #16	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3723.5	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #17	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3752.5	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #18	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3769.6	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #19	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3745.6	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #2	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3750.1	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #20	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3777.3	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #21	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3790.1	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #22	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3760.7	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #23	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3770.4	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #24	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3782.7	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #25	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3777.4	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #26	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3764.5	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3814.4	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3837.2	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3821.6	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #3	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3730.6	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #30	C[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)=C1	3832.3	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #31	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3751.9	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #32	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3768.7	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #33	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3744.8	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #34	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3776.8	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #35	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3825.7	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #4	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3732.5	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #5	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	3791.4	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #6	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3762.4	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #7	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3771.5	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #8	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3782.9	Semi standard non polar	33892256
Enterodiol glucuronide,4TMS,isomer #9	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3778.0	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #1	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3749.4	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #10	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3772.0	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #11	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3733.6	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #12	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3753.1	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #13	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3729.7	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #14	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3759.4	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #15	C[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3768.9	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #16	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3764.0	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #17	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3778.9	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #18	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3758.2	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #19	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3772.2	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #2	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3723.8	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3810.7	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #21	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	3766.9	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #3	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3733.7	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #4	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3745.9	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #5	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3742.5	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #6	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1)[C@H](CO[Si](C)(C)C)CC1=CC=CC(O[Si](C)(C)C)=C1	3733.8	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #7	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3765.1	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #8	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3780.1	Semi standard non polar	33892256
Enterodiol glucuronide,5TMS,isomer #9	C[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3759.4	Semi standard non polar	33892256
Enterodiol glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	4167.1	Semi standard non polar	33892256
Enterodiol glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)=C1	4221.9	Semi standard non polar	33892256
Enterodiol glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4165.2	Semi standard non polar	33892256
Enterodiol glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4227.2	Semi standard non polar	33892256
Enterodiol glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O	4195.6	Semi standard non polar	33892256
Enterodiol glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O	4182.9	Semi standard non polar	33892256
Enterodiol glucuronide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4188.5	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	4320.2	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2)=C1	4358.1	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)=C1	4363.8	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4307.9	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4298.6	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4281.3	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4284.1	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4349.3	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4333.0	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4367.5	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4323.7	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	4269.2	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4328.1	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	4320.8	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	4307.8	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4298.4	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4281.9	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4283.6	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	4319.3	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4387.2	Semi standard non polar	33892256
Enterodiol glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C2)=C1	4372.9	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	4452.2	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4445.5	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4408.7	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4431.1	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4401.2	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4389.1	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4380.9	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	4503.2	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	4478.6	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	4463.6	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	4467.4	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	4504.1	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4537.7	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4517.3	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4553.0	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2)=C1	4501.3	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)=C1	4500.4	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H](CO)[C@H](CO)CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)=C1	4488.0	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4447.9	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4409.7	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4433.1	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4403.3	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4478.1	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4391.8	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O)=C1	4383.0	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4442.2	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4478.7	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4452.2	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC(C[C@@H](CO)[C@H](CO)CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4432.3	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4463.2	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)[C@H](CO)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4467.1	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=C1	4416.9	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4401.4	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4377.7	Semi standard non polar	33892256
Enterodiol glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO[Si](C)(C)C(C)(C)C)CC1=CC=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4384.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Enterodiol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enterodiol 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 - Enterodiol glucuronide 10V, Positive-QTOF	splash10-004r-0334900000-b197820c1defdbae93c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterodiol glucuronide 20V, Positive-QTOF	splash10-001c-1363900000-3f5a575cbd88f5ca5ccd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterodiol glucuronide 40V, Positive-QTOF	splash10-000l-1960100000-a6bab3561577a73addf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterodiol glucuronide 10V, Negative-QTOF	splash10-004i-0000900000-1afd30f2cde0f53b0dd3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterodiol glucuronide 20V, Negative-QTOF	splash10-00os-0021900000-6a2681b547c889cad3c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enterodiol glucuronide 40V, Negative-QTOF	splash10-0690-3282900000-64872a45fe99cb37cab6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093693

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156960881

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Enterodiol glucuronide (HMDB0240503)

MOL for HMDB0240503 (Enterodiol glucuronide)

3D MOL for HMDB0240503 (Enterodiol glucuronide)

3D SDF for HMDB0240503 (Enterodiol glucuronide)

3D-SDF for HMDB0240503 (Enterodiol glucuronide)

PDB for HMDB0240503 (Enterodiol glucuronide)

3D PDB for HMDB0240503 (Enterodiol glucuronide)

SMILES for HMDB0240503 (Enterodiol glucuronide)

INCHI for HMDB0240503 (Enterodiol glucuronide)

Structure for HMDB0240503 (Enterodiol glucuronide)

3D Structure for HMDB0240503 (Enterodiol glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra