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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-08 14:58:58 UTC

Update Date

2021-09-14 14:58:03 UTC

HMDB ID

HMDB0029180

Secondary Accession Numbers

HMDB29180

Metabolite Identification

Common Name

4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide

Description

4'-O-methyl-(-)-epicatechin-3'-O-beta-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'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide.

Structure

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

  Mrv1652308071918032D          

 35 38  0  0  0  0            999 V2000
   -3.0938   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -2.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9503   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    1.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7589    1.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    1.7162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7753    1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9784    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916   -0.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -2.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    2.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    2.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 13 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
  2 26  1  0  0  0  0
  4 27  1  0  0  0  0
  8 28  1  1  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 18 34  1  0  0  0  0
 31 35  2  0  0  0  0
 20 25  1  1  0  0  0
M  END

HMDB0029180
     RDKit          3D
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide
 61 64  0  0  0  0  0  0  0  0999 V2000
   -2.2146    0.6269   -4.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -0.6444   -3.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -0.5780   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.1469   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    0.0082   -2.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    0.3766   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    0.5955   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    0.9933   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.2015    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.2143    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -0.9221    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -1.3742    2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -2.0794    3.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   -1.0981    1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -0.3879    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9398   -0.1228    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823    0.0528    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    0.7987   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    0.8053   -1.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0238    1.8687   -2.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.4394   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    0.0669   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.0540    0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.3410    0.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6550    0.7928    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    0.4595    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315    1.6557    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256    2.7839    1.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    1.5308    1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -0.5819    2.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6752   -0.8515    2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -1.7835    1.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7277   -2.8136    2.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.3102    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.5700    2.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.5196   -5.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    1.2863   -3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    1.0707   -4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    0.1515   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -1.5789   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -0.1887   -3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    0.4921   -3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    2.0490   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -1.1190    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -3.0968    3.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -1.4267    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    0.3890   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.3258   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    1.8548   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -0.1294   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    2.5732   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.6134    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -0.7767   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648   -0.0406    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447    2.3305    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684   -0.1805    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583   -1.5143    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.0650    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -3.4644    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -2.1196    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.2669    2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22  4  1  0
 34 24  1  0
 19  8  1  0
 17 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  6
 20 51  1  0
 21 52  1  0
 24 53  1  6
 26 54  1  0
 29 55  1  0
 30 56  1  1
 31 57  1  0
 32 58  1  6
 33 59  1  0
 34 60  1  0
 35 61  1  0
M  END

  Mrv1652308071918032D          

 35 38  0  0  0  0            999 V2000
   -3.0938   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -2.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9503   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    1.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7589    1.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    1.7162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7753    1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9784    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916   -0.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -2.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    2.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    2.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 11  1  0  0  0  0
 11 14  2  0  0  0  0
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 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
  2 26  1  0  0  0  0
  4 27  1  0  0  0  0
  8 28  1  1  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 18 34  1  0  0  0  0
 31 35  2  0  0  0  0
 20 25  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0029180

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC1=CC=C(C=C1O[C@@H]1OC([C@@H](O)[C@H](O)C1O)C(O)=O)C1OC2=CC(O)=CC(O)=C2C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O12/c1-32-8-10-3-2-9(20-14(26)7-12-13(25)5-11(24)6-16(12)33-20)4-15(10)34-23-19(29)17(27)18(28)21(35-23)22(30)31/h2-6,14,17-21,23-29H,7-8H2,1H3,(H,30,31)/t14-,17-,18-,19?,20?,21?,23+/m0/s1

> <INCHI_KEY>
FSEFRWXTJLHUBQ-QHZMYPFFSA-N

> <FORMULA>
C23H26O12

> <MOLECULAR_WEIGHT>
494.4453

> <EXACT_MASS>
494.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.130907297405315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6S)-3,4,5-trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.026655517999999892

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.43182775804678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0869763899309657

> <JCHEM_PKA_STRONGEST_BASIC>
-3.299645494817889

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
115.59769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6S)-3,4,5-trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029180
     RDKit          3D
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide
 61 64  0  0  0  0  0  0  0  0999 V2000
   -2.2146    0.6269   -4.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -0.6444   -3.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -0.5780   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.1469   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    0.0082   -2.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    0.3766   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    0.5955   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    0.9933   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.2015    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.2143    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -0.9221    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -1.3742    2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -2.0794    3.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   -1.0981    1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -0.3879    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9398   -0.1228    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823    0.0528    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    0.7987   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    0.8053   -1.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0238    1.8687   -2.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.4394   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    0.0669   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.0540    0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.3410    0.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6550    0.7928    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    0.4595    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315    1.6557    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256    2.7839    1.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    1.5308    1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -0.5819    2.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6752   -0.8515    2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -1.7835    1.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7277   -2.8136    2.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.3102    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.5700    2.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.5196   -5.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    1.2863   -3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    1.0707   -4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    0.1515   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -1.5789   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -0.1887   -3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    0.4921   -3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    2.0490   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -1.1190    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -3.0968    3.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -1.4267    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    0.3890   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.3258   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    1.8548   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -0.1294   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    2.5732   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.6134    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -0.7767   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648   -0.0406    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447    2.3305    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684   -0.1805    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583   -1.5143    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.0650    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -3.4644    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -2.1196    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.2669    2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22  4  1  0
 34 24  1  0
 19  8  1  0
 17 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  6
 20 51  1  0
 21 52  1  0
 24 53  1  6
 26 54  1  0
 29 55  1  0
 30 56  1  1
 31 57  1  0
 32 58  1  6
 33 59  1  0
 34 60  1  0
 35 61  1  0
M  END

HEADER    PROTEIN                                 07-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-AUG-19         0                                  
HETATM    1  C   UNK     0      -5.775  -1.980   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.109  -2.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.109  -4.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.775  -5.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.441  -4.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.441  -2.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.108  -5.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.774  -4.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.774  -2.750   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.108  -1.980   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.440  -1.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.893   0.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.440  -0.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.893  -2.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.227  -1.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.227  -0.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.561   0.330   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.101   0.330   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.893   1.870   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.647   1.870   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.417   3.204   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.750   2.434   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.084   3.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.314   1.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.826   2.269   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.198  -1.661   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.775  -6.600   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.440  -5.060   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.854   1.870   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.571   2.805   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.149   3.921   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.149   5.461   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.826   0.729   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.871   1.664   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.238   5.010   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    7    6                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10   11                                                  
CONECT   10    6    9                                                       
CONECT   11    9   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   34                                                       
CONECT   19   12   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   33   20                                                  
CONECT   26    2                                                            
CONECT   27    4                                                            
CONECT   28    8                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22   32   35                                                  
CONECT   32   31                                                            
CONECT   33   25                                                            
CONECT   34   18                                                            
CONECT   35   31                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0029180
HETATM    1  C1  UNL     1      -2.215   0.627  -4.465  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.214  -0.644  -3.923  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.225  -0.578  -2.536  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.882  -0.147  -2.012  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.187   0.008  -2.845  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.438   0.377  -2.357  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.639   0.596  -1.016  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.996   0.993  -0.486  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.204   0.202   0.673  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.453  -0.214   1.077  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.551  -0.922   2.270  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.759  -1.374   2.748  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.839  -2.079   3.940  1.00  0.00           O  
HETATM   14  C11 UNL     1       6.874  -1.098   1.997  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.812  -0.388   0.791  1.00  0.00           C  
HETATM   16  O4  UNL     1       7.940  -0.123   0.059  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.582   0.053   0.338  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.453   0.799  -0.921  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.074   0.805  -1.502  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.024   1.869  -2.422  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.574   0.439  -0.181  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.704   0.067  -0.649  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.654  -0.054   0.257  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.891  -0.341   0.617  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.655   0.793   1.051  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.002   0.459   1.006  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.832   1.656   1.193  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.326   2.784   1.361  1.00  0.00           O  
HETATM   29  O9  UNL     1      -7.214   1.531   1.182  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.328  -0.582   2.086  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.675  -0.852   2.062  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.470  -1.783   1.753  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.728  -2.814   2.641  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.037  -1.310   1.790  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.815  -0.570   2.949  1.00  0.00           O  
HETATM   36  H1  UNL     1      -2.130   0.520  -5.572  1.00  0.00           H  
HETATM   37  H2  UNL     1      -1.515   1.286  -3.999  1.00  0.00           H  
HETATM   38  H3  UNL     1      -3.277   1.071  -4.286  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.004   0.152  -2.196  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.488  -1.579  -2.158  1.00  0.00           H  
HETATM   41  H6  UNL     1       0.094  -0.189  -3.913  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.262   0.492  -3.047  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.996   2.049  -0.155  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.648  -1.119   2.832  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.751  -3.097   3.858  1.00  0.00           H  
HETATM   46  H11 UNL     1       7.832  -1.427   2.325  1.00  0.00           H  
HETATM   47  H12 UNL     1       7.899   0.389  -0.802  1.00  0.00           H  
HETATM   48  H13 UNL     1       6.110   0.326  -1.712  1.00  0.00           H  
HETATM   49  H14 UNL     1       5.810   1.855  -0.775  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.937  -0.129  -2.099  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.385   2.573  -2.116  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.731   0.613   0.896  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.522  -0.777  -0.184  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.165  -0.041   0.013  1.00  0.00           H  
HETATM   55  H20 UNL     1      -7.845   2.331   1.114  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.968  -0.181   3.057  1.00  0.00           H  
HETATM   57  H22 UNL     1      -6.858  -1.514   2.777  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.705  -2.065   0.698  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.354  -3.464   2.268  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.304  -2.120   1.756  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.854  -0.267   2.895  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4   39   40
CONECT    4    5    5   22
CONECT    5    6   41
CONECT    6    7    7   42
CONECT    7    8   21
CONECT    8    9   19   43
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   44
CONECT   12   13   14   14
CONECT   13   45
CONECT   14   15   46
CONECT   15   16   17   17
CONECT   16   47
CONECT   17   18
CONECT   18   19   48   49
CONECT   19   20   50
CONECT   20   51
CONECT   21   22   22   52
CONECT   22   23
CONECT   23   24
CONECT   24   25   34   53
CONECT   25   26
CONECT   26   27   30   54
CONECT   27   28   28   29
CONECT   29   55
CONECT   30   31   32   56
CONECT   31   57
CONECT   32   33   34   58
CONECT   33   59
CONECT   34   35   60
CONECT   35   61
END

HMDB0029180
     RDKit          3D
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide
 61 64  0  0  0  0  0  0  0  0999 V2000
   -2.2146    0.6269   -4.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -0.6444   -3.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -0.5780   -2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.1469   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    0.0082   -2.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    0.3766   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    0.5955   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    0.9933   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.2015    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.2143    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -0.9221    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -1.3742    2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -2.0794    3.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   -1.0981    1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -0.3879    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9398   -0.1228    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823    0.0528    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    0.7987   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    0.8053   -1.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0238    1.8687   -2.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.4394   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    0.0669   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.0540    0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -0.3410    0.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6550    0.7928    1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    0.4595    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315    1.6557    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256    2.7839    1.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2140    1.5308    1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -0.5819    2.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6752   -0.8515    2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -1.7835    1.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7277   -2.8136    2.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.3102    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.5700    2.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.5196   -5.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    1.2863   -3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    1.0707   -4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    0.1515   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -1.5789   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -0.1887   -3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    0.4921   -3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    2.0490   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -1.1190    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -3.0968    3.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -1.4267    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    0.3890   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.3258   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    1.8548   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -0.1294   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    2.5732   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.6134    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218   -0.7767   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648   -0.0406    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447    2.3305    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684   -0.1805    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583   -1.5143    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.0650    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -3.4644    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -2.1196    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.2669    2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22  4  1  0
 34 24  1  0
 19  8  1  0
 17 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  6
 20 51  1  0
 21 52  1  0
 24 53  1  6
 26 54  1  0
 29 55  1  0
 30 56  1  1
 31 57  1  0
 32 58  1  6
 33 59  1  0
 34 60  1  0
 35 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-O-Methyl-(-)-epicatechin-3'-O-b-glucuronide	Generator
4'-O-Methyl-(-)-epicatechin-3'-O-β-glucuronide	Generator
(3S,4S,6S)-3,4,5-Trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₂₃H₂₆O₁₂

Average Molecular Weight

494.4453

Monoisotopic Molecular Weight

494.142426296

IUPAC Name

(3S,4S,6S)-3,4,5-trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy]oxane-2-carboxylic acid

Traditional Name

(3S,4S,6S)-3,4,5-trihydroxy-6-[2-(methoxymethyl)-5-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COCC1=CC=C(C=C1O[C@@H]1OC([C@@H](O)[C@H](O)C1O)C(O)=O)C1OC2=CC(O)=CC(O)=C2C[C@@H]1O

InChI Identifier

InChI=1S/C23H26O12/c1-32-8-10-3-2-9(20-14(26)7-12-13(25)5-11(24)6-16(12)33-20)4-15(10)34-23-19(29)17(27)18(28)21(35-23)22(30)31/h2-6,14,17-21,23-29H,7-8H2,1H3,(H,30,31)/t14-,17-,18-,19?,20?,21?,23+/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0029180)

Organ

Liver (HMDB: HMDB0029180)
Kidney (HMDB: HMDB0029180)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029180)

Source

Endogenous

Endogenous (HMDB: HMDB0029180)

Plant

Plant (HMDB: HMDB0029180)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0029180)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.76 g/L	ALOGPS
logP	0.32	ALOGPS
logP	0.027	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.09	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	6	ChemAxon
Refractivity	115.6 m³·mol⁻¹	ChemAxon
Polarizability	48.13 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	210.219	31661259
DarkChem	[M-H]-	208.519	31661259
DeepCCS	[M+H]+	196.045	30932474
DeepCCS	[M-H]-	194.15	30932474
DeepCCS	[M-2H]-	227.391	30932474
DeepCCS	[M+Na]+	201.785	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	216.1	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	210.8	32859911
AllCCS	[M+Na-2H]-	211.9	32859911
AllCCS	[M+HCOO]-	213.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide	COCC1=CC=C(C=C1O[C@@H]1OC([C@@H](O)[C@H](O)C1O)C(O)=O)C1OC2=CC(O)=CC(O)=C2C[C@@H]1O	5159.8	Standard polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide	COCC1=CC=C(C=C1O[C@@H]1OC([C@@H](O)[C@H](O)C1O)C(O)=O)C1OC2=CC(O)=CC(O)=C2C[C@@H]1O	4071.1	Standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide	COCC1=CC=C(C=C1O[C@@H]1OC([C@@H](O)[C@H](O)C1O)C(O)=O)C1OC2=CC(O)=CC(O)=C2C[C@@H]1O	4562.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TMS,isomer #1	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4188.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TMS,isomer #2	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	4174.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TMS,isomer #3	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4179.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TMS,isomer #4	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O	4132.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TMS,isomer #5	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4162.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TMS,isomer #6	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4154.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TMS,isomer #7	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4167.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #1	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4090.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #10	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	4050.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #11	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4103.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #12	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4067.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #13	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4072.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #14	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4083.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #15	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4081.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #16	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O	4055.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #17	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O	4050.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #18	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O	4058.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #19	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4057.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #2	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4097.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #20	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4059.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #21	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4061.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #3	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4101.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #4	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4097.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #5	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4120.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #6	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	4119.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #7	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	4050.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #8	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	4053.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TMS,isomer #9	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	4058.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #1	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4028.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #10	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4041.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #11	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4062.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #12	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	4066.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #13	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4055.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #14	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	4071.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #15	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4097.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #16	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	4004.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #17	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3977.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #18	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3980.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #19	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4016.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #2	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4020.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #20	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3980.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #21	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3977.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #22	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4020.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #23	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3979.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #24	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4036.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #25	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4031.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #26	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4008.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #27	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4002.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #28	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4017.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #29	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4006.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #3	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4032.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #30	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4017.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #31	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	4026.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #32	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O	3979.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #33	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O	3985.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #34	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O	3983.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #35	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	3974.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #4	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4042.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #5	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	4042.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #6	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4027.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #7	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	4032.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #8	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4051.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TMS,isomer #9	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	4044.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #1	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	3956.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #10	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4017.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #11	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	3971.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #12	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3993.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #13	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3977.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #14	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4000.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #15	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	4000.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #16	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4013.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #17	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4009.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #18	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	4021.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #19	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4041.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #2	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	3978.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #20	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	4061.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #21	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3931.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #22	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3938.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #23	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3964.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #24	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3912.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #25	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3954.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #26	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3954.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #27	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3915.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #28	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3953.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #29	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3956.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #3	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	4002.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #30	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3979.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #31	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	3934.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #32	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	3947.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #33	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	3942.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #34	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	3949.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #35	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O	3906.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #4	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3982.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #5	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	3963.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #6	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3986.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #7	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3975.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #8	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3993.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,4TMS,isomer #9	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3993.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #1	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O	3899.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #10	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3989.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #11	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3939.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #12	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3940.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #13	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3949.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #14	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3986.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #15	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3999.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #16	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O	3863.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #17	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3881.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #18	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3894.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #19	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3906.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #2	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3927.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #20	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3897.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #21	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C	3871.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #3	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3906.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #4	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3936.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #5	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3935.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #6	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3947.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #7	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O	3947.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #8	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C1O[Si](C)(C)C	3945.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,5TMS,isomer #9	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1O[Si](C)(C)C	3962.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TBDMS,isomer #1	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4411.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TBDMS,isomer #2	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4404.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TBDMS,isomer #3	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4429.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TBDMS,isomer #4	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O	4410.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TBDMS,isomer #5	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4419.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TBDMS,isomer #6	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4392.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,1TBDMS,isomer #7	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4395.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #1	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4545.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #10	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4520.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #11	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4541.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #12	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4546.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #13	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4528.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #14	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4512.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #15	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4550.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #16	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O	4548.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #17	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O	4519.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #18	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O	4506.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #19	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4539.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #2	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4518.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #20	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4500.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #21	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4483.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #3	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4505.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #4	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4552.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #5	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4524.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #6	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4551.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #7	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4532.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #8	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4504.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,2TBDMS,isomer #9	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4482.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #1	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4654.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #10	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4596.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #11	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4557.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #12	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4585.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #13	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(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)C1O	4620.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #14	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4672.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #15	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4631.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #16	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4654.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #17	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4597.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #18	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4645.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #19	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4640.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #2	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4592.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #20	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4559.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #21	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4604.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #22	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4602.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #23	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4563.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #24	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4578.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #25	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4620.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #26	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4646.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #27	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4588.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #28	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4652.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #29	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4568.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #3	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4665.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #30	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4619.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #31	COCC1=CC=C(C2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4596.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #32	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O	4651.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #33	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O	4605.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #34	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C1O	4579.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #35	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O	4608.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #4	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4636.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #5	COCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4647.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #6	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4557.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #7	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O	4628.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #8	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1O	4592.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,isomer #9	COCC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[C@@H]1OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C1O[Si](C)(C)C(C)(C)C	4610.3	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'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvr-9105700000-794a0a7fcd5aaeab0ed1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-00di-8300049000-ac1955fea42f277f875d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide GC-MS (TBDMS_3_28) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide GC-MS ("4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide,3TBDMS,#28" TMS) - 70eV, Positive	Not Available	2021-10-14	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'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 10V, Positive-QTOF	splash10-0gds-0516900000-3c11e7f1f3f61153f9a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 20V, Positive-QTOF	splash10-0fri-0915100000-973300df47e23aa52132	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 40V, Positive-QTOF	splash10-0fki-1902000000-9cc6d26a0266bdb092c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 10V, Negative-QTOF	splash10-00kg-1213900000-15979c393592be27ee7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 20V, Negative-QTOF	splash10-014r-2758900000-9b51d92d90a0618c8ba7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 40V, Negative-QTOF	splash10-00vi-3934000000-b013047e6e8ac5697ff1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 10V, Positive-QTOF	splash10-0171-0136900000-309341c39bcf7e052973	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 20V, Positive-QTOF	splash10-00kk-0132900000-9b23b0093c8ec04f5781	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 40V, Positive-QTOF	splash10-02br-4936200000-898e6ec011d182cd0a72	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 10V, Negative-QTOF	splash10-0006-0230900000-951d46f6a391aebbb286	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 20V, Negative-QTOF	splash10-029j-0142900000-ad9caf7f6d5622f3f506	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide 40V, Negative-QTOF	splash10-0600-6395700000-e8e408b83044fc5b624f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB031391

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

131750798

PDB ID

Not Available

ChEBI ID

172714

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'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide (HMDB0029180)

MOL for HMDB0029180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)

3D MOL for HMDB0029180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)

3D SDF for HMDB0029180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)

3D-SDF for HMDB0029180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)

PDB for HMDB0029180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)

3D PDB for HMDB0029180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)

SMILES for HMDB0029180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)

INCHI for HMDB0029180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)

Structure for HMDB0029180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)

3D Structure for HMDB0029180 (4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra