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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:42:47 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041786

Secondary Accession Numbers

HMDB41786

Metabolite Identification

Common Name

Urolithin A 3,8-O-diglucuronide

Description

Urolithin A 3,8-O-diglucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Urolithin A 3,8-O-diglucuronide.

Structure

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

<string xmlns="http://www.chemspider.com/">
  Mrv1652304222013432D          

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M  END

HMDB0041786
     RDKit          3D
Urolithin A 3,8-O-diglucuronide
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M  END

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 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 23 16  1  1  0  0  0
 35 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 20 21  1  0  0  0  0
 20 26  1  6  0  0  0
 21 22  1  0  0  0  0
 21 25  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  1  0  0  0
 32 33  1  0  0  0  0
 32 38  1  6  0  0  0
 33 34  1  0  0  0  0
 33 37  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041786

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O16/c26-13-15(28)19(21(32)33)40-24(17(13)30)37-7-1-3-9-10-4-2-8(6-12(10)39-23(36)11(9)5-7)38-25-18(31)14(27)16(29)20(41-25)22(34)35/h1-6,13-20,24-31H,(H,32,33)(H,34,35)/t13-,14-,15-,16-,17+,18+,19-,20-,24+,25+/m0/s1

> <INCHI_KEY>
SXMJSEFKPOZNAT-ILJCXFEASA-N

> <FORMULA>
C25H24O16

> <MOLECULAR_WEIGHT>
580.4485

> <EXACT_MASS>
580.10643472

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.13235637167607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.5773903126666668

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4322314422302744

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.821107768201382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986496884505

> <JCHEM_POLAR_SURFACE_AREA>
259.2

> <JCHEM_REFRACTIVITY>
124.92449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxobenzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041786
     RDKit          3D
Urolithin A 3,8-O-diglucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
    8.8453    1.5632    2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924    0.9314    1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    1.5252    2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   -0.4478    1.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6066   -1.0042    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.4770    0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8397    0.3653    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    0.2302    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.8080   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -0.8801   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    0.1155    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    1.1688    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    1.2291    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    2.1270    1.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    2.1197    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    3.0570    1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    1.0960    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    1.0571    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    0.0096   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    0.1211   -0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -0.7586   -0.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5119   -0.2474   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    0.6190   -1.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1013    1.9577   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362    2.3720   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1282    2.8557   -0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5173   -0.0451   -0.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2267   -0.9956   -1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295   -0.7026    0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7784    0.2816    1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445   -1.4205    0.4288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8950   -2.7562    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -0.9905   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.9915   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.0491    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    0.1993   -0.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0139    0.2097   -2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484   -0.6949   -1.0819 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6806   -0.3508   -2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7473   -0.5731    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6846   -1.5905    0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717    1.2137    2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386   -1.0659    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141   -1.3481   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -1.6066   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -1.7168   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    2.0914    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    1.8917    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116   -1.6180   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0751    0.8139   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9803    3.8646   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2912    0.6884   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1460   -0.7567   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6809   -1.4192    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6698    0.6470    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -1.4180    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -2.7351   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -1.8172   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -1.8054   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    1.2274   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    1.1311   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645   -1.7343   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0413    0.5632   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    0.3802    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237   -1.3836   -0.3050 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  2  0
 33 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  4  1  0
 13  8  1  0
 35 17  1  0
 35 11  1  0
 31 21  1  0
  3 42  1  0
  4 43  1  1
  6 44  1  6
  9 45  1  0
 10 46  1  0
 13 47  1  0
 18 48  1  0
 21 49  1  6
 23 50  1  6
 26 51  1  0
 27 52  1  1
 28 53  1  0
 29 54  1  1
 30 55  1  0
 31 56  1  1
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  1
 37 61  1  0
 38 62  1  6
 39 63  1  0
 40 64  1  6
 41 65  1  0
M  END

HEADER    PROTEIN                                 22-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: <string xmlns="http://www.chemspider.com/">       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-20         0                                  
HETATM    1  C   UNK     0      11.283 -14.029   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.283 -12.488   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.937 -11.727   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.609 -12.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.609 -14.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.937 -14.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.611 -16.349   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.611 -14.808   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.937 -16.349   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.283 -17.111   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.268 -16.349   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.268 -14.808   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.940 -14.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.940 -17.111   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.283 -18.651   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      16.614 -17.111   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.281 -11.727   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      15.268 -19.430   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.268 -20.971   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.614 -21.733   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.942 -20.971   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.942 -19.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.614 -18.651   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.270 -18.651   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      19.270 -21.733   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.614 -23.273   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.940 -21.733   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.940 -23.273   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.611 -20.971   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.609  -9.407   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.609  -7.866   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.281  -7.105   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.935  -7.866   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.935  -9.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.281 -10.186   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.607 -10.186   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.607  -7.105   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.281  -5.564   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.937  -7.105   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.937  -5.564   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.283  -7.866   0.000  0.00  0.00           O+0
CONECT    1    6    8    2                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    9                                                  
CONECT    7   10   14    8                                                  
CONECT    8    1    7   13                                                  
CONECT    9    6   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14   16                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12                                                       
CONECT   14    7   11                                                       
CONECT   15   10                                                            
CONECT   16   11   23                                                       
CONECT   17    4   35                                                       
CONECT   18   19   23                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   16   18   22                                                  
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   31   35                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   17   30   34                                                  
CONECT   36   34                                                            
CONECT   37   33                                                            
CONECT   38   32                                                            
CONECT   39   31   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0041786
HETATM    1  O1  UNL     1       8.845   1.563   2.160  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.792   0.931   1.938  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.577   1.525   2.193  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.840  -0.448   1.406  1.00  0.00           C  
HETATM    5  O3  UNL     1       6.607  -1.004   1.217  1.00  0.00           O  
HETATM    6  C3  UNL     1       5.868  -0.477   0.168  1.00  0.00           C  
HETATM    7  O4  UNL     1       4.840   0.365   0.587  1.00  0.00           O  
HETATM    8  C4  UNL     1       3.495   0.230   0.436  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.855  -0.808  -0.185  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.454  -0.880  -0.304  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.667   0.115   0.213  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.302   1.169   0.842  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.684   1.229   0.953  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.544   2.127   1.339  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.765   2.120   1.261  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.467   3.057   1.750  1.00  0.00           O  
HETATM   17  C11 UNL     1      -1.449   1.096   0.646  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.817   1.057   0.547  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.505   0.010  -0.082  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.867   0.121  -0.096  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.811  -0.759  -0.644  1.00  0.00           C  
HETATM   22  O8  UNL     1      -6.512  -0.247  -1.698  1.00  0.00           O  
HETATM   23  C15 UNL     1      -7.518   0.619  -1.403  1.00  0.00           C  
HETATM   24  C16 UNL     1      -7.101   1.958  -0.943  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.936   2.372  -0.816  1.00  0.00           O  
HETATM   26  O10 UNL     1      -8.128   2.856  -0.614  1.00  0.00           O  
HETATM   27  C17 UNL     1      -8.517  -0.045  -0.509  1.00  0.00           C  
HETATM   28  O11 UNL     1      -9.227  -0.996  -1.271  1.00  0.00           O  
HETATM   29  C18 UNL     1      -7.929  -0.703   0.707  1.00  0.00           C  
HETATM   30  O12 UNL     1      -7.778   0.282   1.688  1.00  0.00           O  
HETATM   31  C19 UNL     1      -6.645  -1.420   0.429  1.00  0.00           C  
HETATM   32  O13 UNL     1      -6.895  -2.756   0.117  1.00  0.00           O  
HETATM   33  C20 UNL     1      -2.736  -0.991  -0.602  1.00  0.00           C  
HETATM   34  C21 UNL     1      -1.351  -0.992  -0.524  1.00  0.00           C  
HETATM   35  C22 UNL     1      -0.706   0.049   0.099  1.00  0.00           C  
HETATM   36  C23 UNL     1       6.729   0.199  -0.887  1.00  0.00           C  
HETATM   37  O14 UNL     1       6.014   0.210  -2.080  1.00  0.00           O  
HETATM   38  C24 UNL     1       7.948  -0.695  -1.082  1.00  0.00           C  
HETATM   39  O15 UNL     1       8.681  -0.351  -2.195  1.00  0.00           O  
HETATM   40  C25 UNL     1       8.747  -0.573   0.199  1.00  0.00           C  
HETATM   41  O16 UNL     1       9.685  -1.591   0.339  1.00  0.00           O  
HETATM   42  H1  UNL     1       5.972   1.214   2.963  1.00  0.00           H  
HETATM   43  H2  UNL     1       8.339  -1.066   2.211  1.00  0.00           H  
HETATM   44  H3  UNL     1       5.414  -1.348  -0.346  1.00  0.00           H  
HETATM   45  H4  UNL     1       3.441  -1.607  -0.601  1.00  0.00           H  
HETATM   46  H5  UNL     1       1.023  -1.717  -0.799  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.121   2.091   1.463  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.357   1.892   0.987  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.212  -1.618  -1.086  1.00  0.00           H  
HETATM   50  H9  UNL     1      -8.075   0.814  -2.380  1.00  0.00           H  
HETATM   51  H10 UNL     1      -7.980   3.865  -0.597  1.00  0.00           H  
HETATM   52  H11 UNL     1      -9.291   0.688  -0.176  1.00  0.00           H  
HETATM   53  H12 UNL     1      -9.146  -0.757  -2.211  1.00  0.00           H  
HETATM   54  H13 UNL     1      -8.681  -1.419   1.099  1.00  0.00           H  
HETATM   55  H14 UNL     1      -8.670   0.647   1.881  1.00  0.00           H  
HETATM   56  H15 UNL     1      -6.040  -1.418   1.359  1.00  0.00           H  
HETATM   57  H16 UNL     1      -7.520  -2.735  -0.662  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.249  -1.817  -1.096  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.816  -1.805  -0.952  1.00  0.00           H  
HETATM   60  H19 UNL     1       7.004   1.227  -0.619  1.00  0.00           H  
HETATM   61  H20 UNL     1       5.865   1.131  -2.413  1.00  0.00           H  
HETATM   62  H21 UNL     1       7.564  -1.734  -1.114  1.00  0.00           H  
HETATM   63  H22 UNL     1       9.041   0.563  -2.035  1.00  0.00           H  
HETATM   64  H23 UNL     1       9.315   0.380   0.129  1.00  0.00           H  
HETATM   65  H24 UNL     1      10.424  -1.384  -0.305  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   42
CONECT    4    5   40   43
CONECT    5    6
CONECT    6    7   36   44
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   45
CONECT   10   11   11   46
CONECT   11   12   35
CONECT   12   13   13   14
CONECT   13   47
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   35
CONECT   18   19   48
CONECT   19   20   33   33
CONECT   20   21
CONECT   21   22   31   49
CONECT   22   23
CONECT   23   24   27   50
CONECT   24   25   25   26
CONECT   26   51
CONECT   27   28   29   52
CONECT   28   53
CONECT   29   30   31   54
CONECT   30   55
CONECT   31   32   56
CONECT   32   57
CONECT   33   34   58
CONECT   34   35   35   59
CONECT   36   37   38   60
CONECT   37   61
CONECT   38   39   40   62
CONECT   39   63
CONECT   40   41   64
CONECT   41   65
END

HMDB0041786
     RDKit          3D
Urolithin A 3,8-O-diglucuronide
 65 69  0  0  0  0  0  0  0  0999 V2000
    8.8453    1.5632    2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924    0.9314    1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    1.5252    2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   -0.4478    1.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6066   -1.0042    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.4770    0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8397    0.3653    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    0.2302    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.8080   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -0.8801   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    0.1155    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    1.1688    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    1.2291    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    2.1270    1.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    2.1197    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    3.0570    1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    1.0960    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    1.0571    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    0.0096   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    0.1211   -0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -0.7586   -0.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5119   -0.2474   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    0.6190   -1.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1013    1.9577   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362    2.3720   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1282    2.8557   -0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5173   -0.0451   -0.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2267   -0.9956   -1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295   -0.7026    0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7784    0.2816    1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445   -1.4205    0.4288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8950   -2.7562    0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -0.9905   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.9915   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.0491    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    0.1993   -0.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0139    0.2097   -2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484   -0.6949   -1.0819 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6806   -0.3508   -2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7473   -0.5731    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6846   -1.5905    0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717    1.2137    2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386   -1.0659    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141   -1.3481   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -1.6066   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -1.7168   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    2.0914    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    1.8917    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116   -1.6180   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0751    0.8139   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9803    3.8646   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2912    0.6884   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1460   -0.7567   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6809   -1.4192    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6698    0.6470    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -1.4180    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5199   -2.7351   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -1.8172   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -1.8054   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    1.2274   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    1.1311   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645   -1.7343   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0413    0.5632   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    0.3802    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237   -1.3836   -0.3050 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  2  0
 33 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  4  1  0
 13  8  1  0
 35 17  1  0
 35 11  1  0
 31 21  1  0
  3 42  1  0
  4 43  1  1
  6 44  1  6
  9 45  1  0
 10 46  1  0
 13 47  1  0
 18 48  1  0
 21 49  1  6
 23 50  1  6
 26 51  1  0
 27 52  1  1
 28 53  1  0
 29 54  1  1
 30 55  1  0
 31 56  1  1
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  1
 37 61  1  0
 38 62  1  6
 39 63  1  0
 40 64  1  6
 41 65  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-Carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxobenzo[c]chromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	HMDB
Urolithin-3,8-diglucuronide	HMDB

Chemical Formula

C₂₅H₂₄O₁₆

Average Molecular Weight

580.4485

Monoisotopic Molecular Weight

580.10643472

IUPAC Name

(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-oxobenzo[c]chromen-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C25H24O16/c26-13-15(28)19(21(32)33)40-24(17(13)30)37-7-1-3-9-10-4-2-8(6-12(10)39-23(36)11(9)5-7)38-25-18(31)14(27)16(29)20(41-25)22(34)35/h1-6,13-20,24-31H,(H,32,33)(H,34,35)/t13-,14-,15-,16-,17+,18+,19-,20-,24+,25+/m0/s1

InChI Key

SXMJSEFKPOZNAT-ILJCXFEASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Coumarin
Isocoumarin
O-glycosyl compound
2-benzopyran
1-benzopyran
Benzopyran
Pyranone
Beta-hydroxy acid
Pyran
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Hydroxy acid
Heteroaromatic compound
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041786)
Urine (HMDB: HMDB0041786)

Organ

Liver (HMDB: HMDB0041786)
Kidney (HMDB: HMDB0041786)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041786)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041786)

Cellular substructure

Extracellular (HMDB: HMDB0041786)
Cytoplasm (HMDB: HMDB0041786)

Source

Endogenous

Endogenous (HMDB: HMDB0041786)

Exogenous

Food

Food (HMDB: HMDB0041786)

Not Available

Nutrient (HMDB: HMDB0041786)

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
Water Solubility	2.25 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	-1.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.92 m³·mol⁻¹	ChemAxon
Polarizability	53.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	216.153	30932474
DeepCCS	[M-H]-	214.258	30932474
DeepCCS	[M-2H]-	247.856	30932474
DeepCCS	[M+Na]+	221.843	30932474
AllCCS	[M+H]+	221.5	32859911
AllCCS	[M+H-H2O]+	220.2	32859911
AllCCS	[M+NH4]+	222.6	32859911
AllCCS	[M+Na]+	223.0	32859911
AllCCS	[M-H]-	216.1	32859911
AllCCS	[M+Na-2H]-	217.6	32859911
AllCCS	[M+HCOO]-	219.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Urolithin A 3,8-O-diglucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O	5682.2	Standard polar	33892256
Urolithin A 3,8-O-diglucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O	4451.3	Standard non polar	33892256
Urolithin A 3,8-O-diglucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=C(C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2)C(=O)O3)O[C@@H]([C@H]1O)C(O)=O	5318.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Urolithin A 3,8-O-diglucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4959.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4983.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O	4998.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4959.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4984.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4962.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O	4997.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4961.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@@H]1O[Si](C)(C)C	4831.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4799.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4837.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4801.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4842.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4822.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4803.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O	4847.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4844.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C	4827.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #19	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@@H]1O[Si](C)(C)C	4832.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4771.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4772.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #21	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4801.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4772.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4800.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #24	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@H]1O	4839.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4803.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4798.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4803.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4821.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4802.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4772.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4800.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4771.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C	4828.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4798.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@H]1O	4839.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4747.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4648.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4693.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4670.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4690.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4678.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O	4710.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4676.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4647.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4670.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4677.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4712.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4707.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4710.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4723.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4713.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4717.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4677.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4724.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4715.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #28	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4729.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #29	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4726.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4698.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #30	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4707.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #31	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@@H]1O[Si](C)(C)C	4713.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #32	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4680.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #33	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4690.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #34	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4717.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #35	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4726.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4740.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4733.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #38	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4725.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4741.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@@H]1O[Si](C)(C)C	4713.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #40	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4712.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4695.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #42	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4714.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #43	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4723.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #44	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O	4710.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #45	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4730.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #46	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4749.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4715.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #48	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4699.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #49	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@@H]1O[Si](C)(C)C	4715.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4675.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #50	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4688.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #51	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4692.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #52	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4679.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4726.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #54	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4723.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #55	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4716.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #56	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4731.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@@H]1O[Si](C)(C)C	4712.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4687.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4695.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4682.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4675.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4659.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4621.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4661.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@@H]1O[Si](C)(C)C	4644.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4664.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@@H]1O[Si](C)(C)C	4653.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[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]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4650.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4632.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4604.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4634.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4694.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4656.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4614.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4657.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4634.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4650.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4629.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #26	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4650.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4612.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #28	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C	4640.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4629.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@H]1O	4651.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #30	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4659.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #31	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4657.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #32	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4620.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #33	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@@H]1O[Si](C)(C)C	4645.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #34	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4627.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #35	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4660.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4675.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4674.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #38	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4631.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4675.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4689.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #40	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4675.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4630.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #42	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4676.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #43	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4668.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #44	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4685.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #45	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4662.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #46	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4653.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4673.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #48	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4680.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #49	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4659.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4706.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #50	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4679.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #51	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4690.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #52	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4658.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #53	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	4665.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #54	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4649.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #55	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4684.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #56	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[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]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4651.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #57	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4675.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #58	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4677.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #59	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4680.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4652.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #60	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4658.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #61	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4708.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #62	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4675.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #63	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4655.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #64	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4674.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #65	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4696.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #66	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	4655.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #67	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4665.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #68	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4659.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #69	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4633.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4662.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #70	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4675.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4631.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4665.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	5191.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5213.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O	5216.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	5192.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5214.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	5226.0	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O	5214.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	5225.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C	5246.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@H]1O	5236.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	5253.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5272.6	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5254.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5274.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	5266.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O	5260.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	5256.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5249.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@@H]1O[Si](C)(C)C(C)(C)C	5248.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	5256.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	5254.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	5252.1	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5252.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	5275.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O)[C@H]1O	5252.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	5274.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	5306.5	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	5266.4	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	5274.8	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	5253.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C23)O[C@H](C(=O)O)[C@H]1O	5246.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C23)O[C@H](C(=O)O)[C@H]1O	5238.9	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	5252.7	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)OC(=O)C2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	5249.2	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	5274.3	Semi standard non polar	33892256
Urolithin A 3,8-O-diglucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)C(=O)OC2=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C23)[C@H](O)[C@H]1O	5251.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-2100930000-3944ff938116a09a1990	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-0012-8640697000-4069a3eaeda0a45b8201	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS ("Urolithin A 3,8-O-diglucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urolithin A 3,8-O-diglucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	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 - Urolithin A 3,8-O-diglucuronide 10V, Positive-QTOF	splash10-06ri-0019580000-fca41eba40393032d079	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 20V, Positive-QTOF	splash10-004r-0095200000-25e124985eb0a036aa78	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 40V, Positive-QTOF	splash10-004i-0192000000-ece3b8edcb3369db327d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 10V, Negative-QTOF	splash10-0f9i-0113590000-5e54bf3d864cfbf9681f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 20V, Negative-QTOF	splash10-0zg0-1139760000-d5a73af30ed9ad3b83e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 40V, Negative-QTOF	splash10-0a6r-3198400000-ce11d8f90b287f828324	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 10V, Negative-QTOF	splash10-0ug0-0236970000-9ad98c3cf7ea1cfb9f8d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 20V, Negative-QTOF	splash10-0zi9-9256730000-b2add8c70158a0f7d9c6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 40V, Negative-QTOF	splash10-004i-3095100000-08c3db8b13e279000673	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 10V, Positive-QTOF	splash10-08gr-0103390000-bf996772d9ce283e5b4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 20V, Positive-QTOF	splash10-0bti-0113590000-02ad814601ee7383012c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Urolithin A 3,8-O-diglucuronide 40V, Positive-QTOF	splash10-0a4i-3301950000-eef56e0a4efe158f5104	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029961

KNApSAcK ID

Not Available

Chemspider ID

30777653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753208

PDB ID

Not Available

ChEBI ID

169473

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Urolithin A 3,8-O-diglucuronide (HMDB0041786)

MOL for HMDB0041786 (Urolithin A 3,8-O-diglucuronide)

3D MOL for HMDB0041786 (Urolithin A 3,8-O-diglucuronide)

3D SDF for HMDB0041786 (Urolithin A 3,8-O-diglucuronide)

3D-SDF for HMDB0041786 (Urolithin A 3,8-O-diglucuronide)

PDB for HMDB0041786 (Urolithin A 3,8-O-diglucuronide)

3D PDB for HMDB0041786 (Urolithin A 3,8-O-diglucuronide)

SMILES for HMDB0041786 (Urolithin A 3,8-O-diglucuronide)

INCHI for HMDB0041786 (Urolithin A 3,8-O-diglucuronide)

Structure for HMDB0041786 (Urolithin A 3,8-O-diglucuronide)

3D Structure for HMDB0041786 (Urolithin A 3,8-O-diglucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra