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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-08 15:56:56 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240467

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4'-Methylepicatechin 5-glucuronide

Description

4'-Methylepicatechin 5-glucuronide belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on 4'-Methylepicatechin 5-glucuronide.

Structure

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

  Mrv1652310081917562D          

 41 44  0  0  1  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  2  0  0  0  0
 15 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  1  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  1  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 12 25  1  1  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 32 19  1  0  0  0  0
 33 15  1  0  0  0  0
 22 33  1  6  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
 12 35  1  6  0  0  0
 16 36  1  1  0  0  0
 17 37  1  6  0  0  0
 18 38  1  6  0  0  0
 19 39  1  6  0  0  0
 20 40  1  1  0  0  0
 22 41  1  1  0  0  0
M  END

HMDB0240467
     RDKit          3D
4'-Methylepicatechin 5-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
    8.1297   -2.2386    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654   -2.8546    1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -2.1670    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -0.8320    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -0.1351    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.7672    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.0320    0.2062 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4063    0.7809   -0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.5639   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    2.7150   -2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    3.4976   -2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    4.6245   -3.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    3.1560   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    2.0063   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016    1.7672   -1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    1.0097   -0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1562    0.4010   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -0.5797   -0.6628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2340   -0.7499   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983   -0.0848   -2.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316   -1.7191   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -0.4796    0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9787   -1.3790    1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    0.8951    1.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0097    1.3899    1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    1.8775    0.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3620    2.8379    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    1.2370   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    0.0216   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.8713   -0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2152   -1.4480   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -2.0987    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -2.8074    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -4.1545    1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485   -2.9730    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955   -1.9696    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -1.2924    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7394   -0.3239    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    0.9093    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    0.6929    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    2.9709   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    5.2391   -3.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.8048   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.2000    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.5531   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377   -2.7096   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927   -0.8711    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -2.0725    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.8893    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420    1.5410    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    2.3312   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    2.5150    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.6067   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    0.1864    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -1.6303    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -2.2930   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -2.6875    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -4.6800    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  7  1  0
 28  9  1  0
 26 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  1
 10 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  1
 18 45  1  1
 21 46  1  0
 22 47  1  1
 23 48  1  0
 24 49  1  1
 25 50  1  0
 26 51  1  6
 27 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  1
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

  Mrv1652310081917562D          

 41 44  0  0  1  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  2  0  0  0  0
 15 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  1  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  1  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 12 25  1  1  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 32 19  1  0  0  0  0
 33 15  1  0  0  0  0
 22 33  1  6  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
 12 35  1  6  0  0  0
 16 36  1  1  0  0  0
 17 37  1  6  0  0  0
 18 38  1  6  0  0  0
 19 39  1  6  0  0  0
 20 40  1  1  0  0  0
 22 41  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240467

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-31-13-3-2-8(4-11(13)24)19-12(25)7-10-14(32-19)5-9(23)6-15(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1

> <INCHI_KEY>
FJHGPEXCGXLNNU-FDRKUGEKSA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.422

> <EXACT_MASS>
480.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.16220247380967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.006792484000000126

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.436655653400658

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9302347214902844

> <JCHEM_PKA_STRONGEST_BASIC>
-3.293904646896755

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
110.4938

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240467
     RDKit          3D
4'-Methylepicatechin 5-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
    8.1297   -2.2386    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654   -2.8546    1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -2.1670    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -0.8320    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -0.1351    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.7672    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.0320    0.2062 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4063    0.7809   -0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.5639   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    2.7150   -2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    3.4976   -2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    4.6245   -3.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    3.1560   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    2.0063   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016    1.7672   -1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    1.0097   -0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1562    0.4010   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -0.5797   -0.6628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2340   -0.7499   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983   -0.0848   -2.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316   -1.7191   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -0.4796    0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9787   -1.3790    1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    0.8951    1.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0097    1.3899    1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    1.8775    0.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3620    2.8379    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    1.2370   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    0.0216   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.8713   -0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2152   -1.4480   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -2.0987    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -2.8074    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -4.1545    1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485   -2.9730    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955   -1.9696    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -1.2924    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7394   -0.3239    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    0.9093    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    0.6929    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    2.9709   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    5.2391   -3.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.8048   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.2000    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.5531   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377   -2.7096   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927   -0.8711    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -2.0725    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.8893    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420    1.5410    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    2.3312   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    2.5150    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.6067   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    0.1864    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -1.6303    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -2.2930   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -2.6875    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -4.6800    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  7  1  0
 28  9  1  0
 26 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  1
 10 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  1
 18 45  1  1
 21 46  1  0
 22 47  1  1
 23 48  1  0
 24 49  1  1
 25 50  1  0
 26 51  1  6
 27 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  1
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2    3    8                                                       
CONECT    3    2   13                                                       
CONECT    4    8   11                                                       
CONECT    5    9   14                                                       
CONECT    6    9   15                                                       
CONECT    7   10   12                                                       
CONECT    8    2    4   19                                                  
CONECT    9    5    6   23                                                  
CONECT   10    7   14   15                                                  
CONECT   11    4   13   24                                                  
CONECT   12    7   19   25   35                                             
CONECT   13    3   11   31                                                  
CONECT   14    5   10   32                                                  
CONECT   15    6   10   33                                                  
CONECT   16   17   18   26   36                                             
CONECT   17   16   20   27   37                                             
CONECT   18   16   22   28   38                                             
CONECT   19    8   12   32   39                                             
CONECT   20   17   21   34   40                                             
CONECT   21   20   29   30                                                  
CONECT   22   18   33   34   41                                             
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31    1   13                                                       
CONECT   32   14   19                                                       
CONECT   33   15   22                                                       
CONECT   34   20   22                                                       
CONECT   35   12                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   22                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0240467
HETATM    1  C1  UNL     1       8.130  -2.239   1.654  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.865  -2.855   1.618  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.711  -2.167   1.271  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.788  -0.832   0.949  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.623  -0.135   0.599  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.402  -0.767   0.573  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.199  -0.032   0.206  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.406   0.781  -0.960  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.331   1.564  -1.350  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.570   2.715  -2.117  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.506   3.498  -2.506  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.793   4.625  -3.263  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.774   3.156  -2.146  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.050   2.006  -1.375  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.302   1.767  -1.083  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.207   1.010  -0.470  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.156   0.401  -1.317  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.855  -0.580  -0.663  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.234  -0.750  -1.208  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.698  -0.085  -2.144  1.00  0.00           O  
HETATM   21  O7  UNL     1      -7.032  -1.719  -0.617  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.887  -0.480   0.815  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.979  -1.379   1.427  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.763   0.895   1.383  1.00  0.00           C  
HETATM   25  O9  UNL     1      -6.010   1.390   1.831  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.109   1.878   0.444  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.362   2.838   1.100  1.00  0.00           O  
HETATM   28  C18 UNL     1       0.022   1.237  -0.998  1.00  0.00           C  
HETATM   29  C19 UNL     1      -0.225   0.022  -0.219  1.00  0.00           C  
HETATM   30  C20 UNL     1       1.005  -0.871  -0.103  1.00  0.00           C  
HETATM   31  O11 UNL     1       1.215  -1.448  -1.362  1.00  0.00           O  
HETATM   32  C21 UNL     1       3.353  -2.099   0.899  1.00  0.00           C  
HETATM   33  C22 UNL     1       4.501  -2.807   1.249  1.00  0.00           C  
HETATM   34  O12 UNL     1       4.431  -4.155   1.576  1.00  0.00           O  
HETATM   35  H1  UNL     1       8.848  -2.973   2.072  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.396  -1.970   0.601  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.110  -1.292   2.247  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.739  -0.324   0.965  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.746   0.909   0.356  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.878   0.693   1.013  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.577   2.971  -2.391  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.075   5.239  -3.581  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.576   3.805  -2.477  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.833   0.200   0.150  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.334  -1.553  -0.913  1.00  0.00           H  
HETATM   46  H12 UNL     1      -6.838  -2.710  -0.678  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.893  -0.871   1.160  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.732  -2.073   0.769  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.113   0.889   2.307  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.042   1.541   2.790  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.913   2.331  -0.174  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.978   2.515   1.952  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.925  -0.607  -0.852  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.564   0.186   0.799  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.755  -1.630   0.666  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.703  -2.293  -1.463  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.447  -2.687   0.909  1.00  0.00           H  
HETATM   58  H24 UNL     1       5.255  -4.680   1.832  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   32
CONECT    7    8   30   40
CONECT    8    9
CONECT    9   10   10   28
CONECT   10   11   41
CONECT   11   12   13   13
CONECT   12   42
CONECT   13   14   43
CONECT   14   15   28   28
CONECT   15   16
CONECT   16   17   26   44
CONECT   17   18
CONECT   18   19   22   45
CONECT   19   20   20   21
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   51
CONECT   27   52
CONECT   28   29
CONECT   29   30   53   54
CONECT   30   31   55
CONECT   31   56
CONECT   32   33   33   57
CONECT   33   34
CONECT   34   58
END

HMDB0240467
     RDKit          3D
4'-Methylepicatechin 5-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
    8.1297   -2.2386    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654   -2.8546    1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -2.1670    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -0.8320    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -0.1351    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.7672    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.0320    0.2062 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4063    0.7809   -0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.5639   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    2.7150   -2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    3.4976   -2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    4.6245   -3.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    3.1560   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    2.0063   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016    1.7672   -1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    1.0097   -0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1562    0.4010   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -0.5797   -0.6628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2340   -0.7499   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983   -0.0848   -2.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316   -1.7191   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -0.4796    0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9787   -1.3790    1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    0.8951    1.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0097    1.3899    1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    1.8775    0.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3620    2.8379    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    1.2370   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    0.0216   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.8713   -0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2152   -1.4480   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -2.0987    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -2.8074    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -4.1545    1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485   -2.9730    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955   -1.9696    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -1.2924    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7394   -0.3239    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    0.9093    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    0.6929    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    2.9709   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    5.2391   -3.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.8048   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.2000    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.5531   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377   -2.7096   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927   -0.8711    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -2.0725    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.8893    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420    1.5410    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    2.3312   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    2.5150    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.6067   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    0.1864    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -1.6303    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -2.2930   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -2.6875    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -4.6800    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  7  1  0
 28  9  1  0
 26 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  1
 10 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  1
 18 45  1  1
 21 46  1  0
 22 47  1  1
 23 48  1  0
 24 49  1  1
 25 50  1  0
 26 51  1  6
 27 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  1
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₂H₂₄O₁₂

Average Molecular Weight

480.422

Monoisotopic Molecular Weight

480.126776213

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C22H24O12/c1-31-13-3-2-8(4-11(13)24)19-12(25)7-10-14(32-19)5-9(23)6-15(10)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1

InChI Key

FJHGPEXCGXLNNU-FDRKUGEKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-5-o-glucuronide
Catechin
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Flavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Chromane
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Phenol
Monosaccharide
Hydroxy acid
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Polyol
Ether
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240467)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240467)

Tea

Tea products (HMDB: HMDB0240467)

Nut

Nuts (HMDB: HMDB0240467)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240467)

Fruit

Berries (HMDB: HMDB0240467)

Pome

Apple (HMDB: HMDB0240467)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.25	ALOGPS
logP	-0.0068	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.49 m³·mol⁻¹	ChemAxon
Polarizability	46.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.298	30932474
DeepCCS	[M-H]-	190.097	30932474
DeepCCS	[M-2H]-	223.731	30932474
DeepCCS	[M+Na]+	198.798	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Methylepicatechin 5-glucuronide	[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5495.9	Standard polar	33892256
4'-Methylepicatechin 5-glucuronide	[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4033.3	Standard non polar	33892256
4'-Methylepicatechin 5-glucuronide	[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4480.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Methylepicatechin 5-glucuronide,1TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	4075.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	4082.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O	4075.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O	4077.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O	4085.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O	4070.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C[C@H]2O)C=C1O	4092.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3939.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3947.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3973.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O	3963.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O	3963.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O	3945.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C[C@H]2O)C=C1O	3958.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	3963.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	3924.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	3951.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	3949.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3919.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	3971.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	3945.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3944.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3920.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3941.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3985.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3988.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3954.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3974.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3855.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3845.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3861.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3903.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3840.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3866.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3901.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3914.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3930.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3904.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3924.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3878.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3895.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3852.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #22	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3892.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #23	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3887.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #24	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3904.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #25	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3884.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #26	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O	3915.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #27	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O	3884.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #28	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O	3912.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #29	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O	3894.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3866.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #30	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O	3911.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #31	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O	3892.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #32	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	3863.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #33	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	3897.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #34	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	3855.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #35	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	3873.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3882.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3905.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3854.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3822.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3852.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3863.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3837.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3868.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3812.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3839.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3832.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3805.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3805.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3830.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3820.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3843.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3849.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3833.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3827.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3887.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #22	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3862.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #23	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3881.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #24	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3877.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #25	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3883.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #26	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3869.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #27	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3837.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #28	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3869.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #29	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3835.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3837.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #30	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3864.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #31	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O	3860.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #32	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O	3884.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #33	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O	3853.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #34	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O	3872.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #35	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C)=C3C[C@H]2O)C=C1O	3869.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3855.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3838.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3849.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3879.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3835.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,4TMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3858.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3824.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3838.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3849.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3829.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3858.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3827.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3851.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3849.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3871.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3848.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3875.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3848.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C	3879.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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[Si](C)(C)C)=C3C[C@H]2O)C=C1O	3861.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3844.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3817.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3829.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3842.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3839.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3848.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,5TMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3855.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4314.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TBDMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4340.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TBDMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O	4346.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TBDMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	4363.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TBDMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	4330.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TBDMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	4318.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,1TBDMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O	4346.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4435.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4415.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4445.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O)C=C1O	4488.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O)C=C1O	4469.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O)C=C1O	4470.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O)C=C1O	4486.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O	4454.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O	4430.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	4461.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O	4395.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4412.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	4410.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	4400.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4375.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4363.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4390.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4412.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4477.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4457.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,2TBDMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4426.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4593.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4473.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4488.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4511.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4471.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4500.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4522.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4627.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4612.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4605.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4620.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4573.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4558.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4538.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #22	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4565.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #23	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4522.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #24	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4532.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #25	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4520.7	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #26	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O)C=C1O	4630.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #27	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O	4615.5	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #28	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	4643.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #29	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O	4587.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4582.4	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #30	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	4613.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #31	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	4597.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #32	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C[C@H]2O)C=C1O	4528.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #33	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	4574.8	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #34	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	4527.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #35	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O	4510.0	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4594.3	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4590.6	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4515.2	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4496.1	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O)=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[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4523.9	Semi standard non polar	33892256
4'-Methylepicatechin 5-glucuronide,3TBDMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O)=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)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4542.3	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 - 4'-Methylepicatechin 5-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-glucuronide 10V, Negative-QTOF	splash10-004i-0001900000-c94a06489ae8d6fb3505	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-glucuronide 20V, Negative-QTOF	splash10-004r-6947600000-ed9debcbfb60f7d2d28d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-glucuronide 40V, Negative-QTOF	splash10-0a4r-2695100000-e0905d1ea4fffa09a317	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-glucuronide 10V, Positive-QTOF	splash10-0540-0034900000-ef7c8e0b3ab4bf5d4807	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-glucuronide 20V, Positive-QTOF	splash10-000i-0906300000-9127e9b6f2d0d0372421	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-glucuronide 40V, Positive-QTOF	splash10-000i-0904100000-2f8dc1382faa577223dd	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB093646

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101244287

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4'-Methylepicatechin 5-glucuronide (HMDB0240467)

MOL for HMDB0240467 (4'-Methylepicatechin 5-glucuronide)

3D MOL for HMDB0240467 (4'-Methylepicatechin 5-glucuronide)

3D SDF for HMDB0240467 (4'-Methylepicatechin 5-glucuronide)

3D-SDF for HMDB0240467 (4'-Methylepicatechin 5-glucuronide)

PDB for HMDB0240467 (4'-Methylepicatechin 5-glucuronide)

3D PDB for HMDB0240467 (4'-Methylepicatechin 5-glucuronide)

SMILES for HMDB0240467 (4'-Methylepicatechin 5-glucuronide)

INCHI for HMDB0240467 (4'-Methylepicatechin 5-glucuronide)

Structure for HMDB0240467 (4'-Methylepicatechin 5-glucuronide)

3D Structure for HMDB0240467 (4'-Methylepicatechin 5-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra