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Showing metabocard for 4'-O-Methylepicatechin 7-O-glucuronide (HMDB0029183)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-08 14:59:03 UTC
Update Date2021-09-14 14:57:24 UTC
HMDB IDHMDB0029183
Secondary Accession Numbers
  • HMDB0240469
  • HMDB29183
Metabolite Identification
Common Name4'-O-Methylepicatechin 7-O-glucuronide
Description4'-O-Methylepicatechin 7-O-glucuronide (4ME7G) belongs to the class of organic compounds known as flavonoid-7-O-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. 4'-O-Methyl-(-)-epicatechin 7-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). (−)-Epicatechin is taken up by Caco-2 cells (i.e. intestinal epithelial cells) and intracellularly metabolized into many products including 4ME7G (PMID: 24717599 ). 4ME7G is a cocoa metabolite from gut microflora. It has been found in urine.
Structure
Data?1582753385
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029183 (4'-O-Methylepicatechin 7-O-glucuronide)


  Mrv1652303062020382D          

 34 37  0  0  1  0            999 V2000
   13.2394  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3829  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0974  -15.0901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3829  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -12.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -12.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3815  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0960  -15.5026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8104  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8104  -14.2651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5249  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -13.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6697  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
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  9 10  1  0  0  0  0
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 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  0  0  0  0
  2 21  1  0  0  0  0
 27 21  1  1  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
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 24 30  1  6  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 16 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029183 (4'-O-Methylepicatechin 7-O-glucuronide)

HMDB0029183
     RDKit          3D
4'-O-Methylepicatechin 7-O-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
    8.4891    2.3052    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935    1.0042    1.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536    0.5800    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8836    1.4288    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    0.9530    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -0.3574   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -0.8221   -0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1117   -0.3370    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.1959   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -0.4193    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -0.2714    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.5124    0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.4079    0.5515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7030    0.5563    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0202    0.7096    0.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6753    1.8643    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8705    2.1515    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    2.6560    2.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -0.5438    1.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1282   -0.2642    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674   -1.5769    0.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8410   -2.7759    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -1.7464    0.6121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1210   -2.7008   -0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    0.1309   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    0.3769   -2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    0.7838   -3.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.2091   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.4540   -2.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -0.5250   -2.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1463   -0.0179   -2.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -1.1929    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -0.7326    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -1.6054    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    2.4223    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    3.0626    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1779    2.5187    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    2.4566    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.6383    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -1.9448   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.7362    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.0847   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    0.9678   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    3.5850    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -0.9543    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7382   -1.0166    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -1.0940   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543   -3.1450   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -2.0652    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -2.5509   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    0.2909   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    0.9005   -3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    0.3566   -3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    1.5107   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -1.4505   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.9728   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -2.2237   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753   -2.5752    0.3015 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
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
 26 27  1  0
 26 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
 23 13  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  6
 10 41  1  0
 13 42  1  6
 15 43  1  6
 18 44  1  0
 19 45  1  1
 20 46  1  0
 21 47  1  6
 22 48  1  0
 23 49  1  1
 24 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  6
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END
Download

3D SDF for HMDB0029183 (4'-O-Methylepicatechin 7-O-glucuronide)


  Mrv1652303062020382D          

 34 37  0  0  1  0            999 V2000
   13.2394  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3829  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0974  -15.0901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3829  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -12.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -12.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3815  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0960  -15.5026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8104  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8104  -14.2651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5249  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -13.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6697  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  0  0  0  0
  2 21  1  0  0  0  0
 27 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029183

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-31-14-3-2-8(4-12(14)24)19-13(25)7-10-11(23)5-9(6-15(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16+,17+,18-,19-,20+,22-/m1/s1

> <INCHI_KEY>
CJPIUMOCTBARLM-ZRRVXMDUSA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.422

> <EXACT_MASS>
480.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.018398833015866

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

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.006792484000000126

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.34398760835357

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.843922030426643

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2926214428416367

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
110.4938

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029183 (4'-O-Methylepicatechin 7-O-glucuronide)

HMDB0029183
     RDKit          3D
4'-O-Methylepicatechin 7-O-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
    8.4891    2.3052    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935    1.0042    1.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536    0.5800    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8836    1.4288    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    0.9530    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -0.3574   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -0.8221   -0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1117   -0.3370    0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.1959   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -0.4193    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -0.2714    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.5124    0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.4079    0.5515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7030    0.5563    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0202    0.7096    0.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6753    1.8643    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8705    2.1515    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    2.6560    2.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -0.5438    1.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1282   -0.2642    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674   -1.5769    0.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8410   -2.7759    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -1.7464    0.6121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1210   -2.7008   -0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    0.1309   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    0.3769   -2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    0.7838   -3.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.2091   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.4540   -2.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -0.5250   -2.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1463   -0.0179   -2.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -1.1929    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -0.7326    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -1.6054    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    2.4223    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    3.0626    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1779    2.5187    2.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    2.4566    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.6383    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -1.9448   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.7362    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.0847   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    0.9678   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    3.5850    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -0.9543    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7382   -1.0166    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -1.0940   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543   -3.1450   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -2.0652    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -2.5509   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    0.2909   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    0.9005   -3.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    0.3566   -3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    1.5107   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -1.4505   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.9728   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -2.2237   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753   -2.5752    0.3015 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
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
 26 27  1  0
 26 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
 23 13  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  6
 10 41  1  0
 13 42  1  6
 15 43  1  6
 18 44  1  0
 19 45  1  1
 20 46  1  0
 21 47  1  6
 22 48  1  0
 23 49  1  1
 24 50  1  0
 25 51  1  0
 27 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  6
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END
Download

PDB for HMDB0029183 (4'-O-Methylepicatechin 7-O-glucuronide)

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0      24.714 -28.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.714 -26.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.047 -25.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.381 -26.628   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      28.715 -25.858   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      30.048 -26.628   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.048 -28.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.715 -28.938   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.381 -28.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.047 -28.938   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      31.382 -28.938   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      31.382 -25.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.382 -24.318   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.716 -23.548   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.049 -24.318   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      35.383 -23.548   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      34.049 -25.858   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      35.383 -26.628   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      32.716 -26.628   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.047 -30.478   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.380 -25.858   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      20.713 -25.858   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.379 -26.628   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.379 -28.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.713 -28.938   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.046 -28.168   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.046 -26.628   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.380 -28.938   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.713 -30.478   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.045 -28.938   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.045 -25.858   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.711 -26.628   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      18.045 -24.318   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      36.717 -24.318   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    1    9   20                                                  
CONECT   11    7                                                            
CONECT   12    6   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   34                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   12   17                                                       
CONECT   20   10                                                            
CONECT   21    2   27                                                       
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   21   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   16                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END
Download

3D PDB for HMDB0029183 (4'-O-Methylepicatechin 7-O-glucuronide)

COMPND    HMDB0029183
HETATM    1  C1  UNL     1       8.489   2.305   1.737  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.193   1.004   1.324  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.954   0.580   0.866  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.884   1.429   0.777  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.655   0.953   0.309  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.489  -0.357  -0.069  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.172  -0.822  -0.560  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.112  -0.337   0.272  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.826  -0.196  -0.175  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.295  -0.419   0.559  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.599  -0.271   0.090  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.685  -0.512   0.881  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.028  -0.408   0.551  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.703   0.556   1.297  1.00  0.00           O  
HETATM   15  C11 UNL     1      -6.020   0.710   0.902  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.675   1.864   1.556  1.00  0.00           C  
HETATM   17  O5  UNL     1      -7.871   2.152   1.316  1.00  0.00           O  
HETATM   18  O6  UNL     1      -5.979   2.656   2.452  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.829  -0.544   1.012  1.00  0.00           C  
HETATM   20  O7  UNL     1      -8.128  -0.264   0.602  1.00  0.00           O  
HETATM   21  C14 UNL     1      -6.167  -1.577   0.093  1.00  0.00           C  
HETATM   22  O8  UNL     1      -6.841  -2.776   0.087  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.750  -1.746   0.612  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.121  -2.701  -0.154  1.00  0.00           O  
HETATM   25  C16 UNL     1      -1.726   0.131  -1.215  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.605   0.377  -2.023  1.00  0.00           C  
HETATM   27  O10 UNL     1      -0.722   0.784  -3.343  1.00  0.00           O  
HETATM   28  C18 UNL     1       0.645   0.209  -1.489  1.00  0.00           C  
HETATM   29  C19 UNL     1       1.873   0.454  -2.294  1.00  0.00           C  
HETATM   30  C20 UNL     1       2.959  -0.525  -2.004  1.00  0.00           C  
HETATM   31  O11 UNL     1       4.146  -0.018  -2.544  1.00  0.00           O  
HETATM   32  C21 UNL     1       5.581  -1.193   0.029  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.811  -0.733   0.494  1.00  0.00           C  
HETATM   34  O12 UNL     1       7.887  -1.605   0.578  1.00  0.00           O  
HETATM   35  H1  UNL     1       9.604   2.422   1.703  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.086   3.063   1.016  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.178   2.519   2.773  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.021   2.457   1.076  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.839   1.638   0.251  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.122  -1.945  -0.443  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.195  -0.736   1.587  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.127  -0.085  -0.499  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.981   0.968  -0.198  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.635   3.585   2.244  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.771  -0.954   2.032  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.738  -1.017   0.820  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.142  -1.094  -0.919  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.754  -3.145  -0.849  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.765  -2.065   1.655  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.218  -2.551  -1.127  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.664   0.291  -1.727  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.655   0.901  -3.714  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.599   0.357  -3.373  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.167   1.511  -2.136  1.00  0.00           H  
HETATM   55  H21 UNL     1       2.736  -1.451  -2.608  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.152   0.973  -2.475  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.433  -2.224  -0.274  1.00  0.00           H  
HETATM   58  H24 UNL     1       7.775  -2.575   0.301  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   25   25
CONECT   12   13
CONECT   13   14   23   42
CONECT   14   15
CONECT   15   16   19   43
CONECT   16   17   17   18
CONECT   18   44
CONECT   19   20   21   45
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   24   49
CONECT   24   50
CONECT   25   26   51
CONECT   26   27   28   28
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
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SMILES for HMDB0029183 (4'-O-Methylepicatechin 7-O-glucuronide)

COC1=C(O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2
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INCHI for HMDB0029183 (4'-O-Methylepicatechin 7-O-glucuronide)

InChI=1S/C22H24O12/c1-31-14-3-2-8(4-12(14)24)19-13(25)7-10-11(23)5-9(6-15(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16+,17+,18-,19-,20+,22-/m1/s1
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Synonyms
ValueSource
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylateHMDB
4'-O-Methyl-(-)-epicatechin 7-O-glucuronideHMDB
4'-O-Methyl-(-)-epicatechin 7-glucuronideHMDB
4'-O-Methyl-(−)-epicatechin-7-O-beta-D-glucuronideHMDB
4'-O-Methyl-(−)-epicatechin-7-O-beta-glucuronideHMDB
4'-O-Methyl-(−)-epicatechin-7-O-β-D-glucuronideHMDB
4'-O-Methyl-(−)-epicatechin-7-O-β-glucuronideHMDB
4'-O-Methyl-(−)-epicatechin-7-beta-D-glucuronideHMDB
4'-O-Methyl-(−)-epicatechin-7-β-D-glucuronideHMDB
4'-O-Methylepicatechin 7-glucuronideHMDB
4ME7gHMDB
4’-O-methyl-(-)-epicatechin 7-O-glucuronideHMDB
4’-O-methyl-(-)-epicatechin 7-glucuronideHMDB
4’-O-methyl-(−)-epicatechin-7-O-β-D-glucuronideHMDB
4’-O-methyl-(−)-epicatechin-7-O-β-glucuronideHMDB
4’-O-methyl-(−)-epicatechin-7-β-D-glucuronideHMDB
4’-O-methylepicatechin 7-O-glucuronideHMDB
4’-O-methylepicatechin 7-glucuronideHMDB
4'-O-Methylepicatechin 7-O-glucuronideHMDB
Chemical FormulaC22H24O12
Average Molecular Weight480.422
Monoisotopic Molecular Weight480.126776213
IUPAC Name(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number603133-93-3
SMILES
COC1=C(O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2
InChI Identifier
InChI=1S/C22H24O12/c1-31-14-3-2-8(4-12(14)24)19-13(25)7-10-11(23)5-9(6-15(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,13,16-20,22-28H,7H2,1H3,(H,29,30)/t13-,16+,17+,18-,19-,20+,22-/m1/s1
InChI KeyCJPIUMOCTBARLM-ZRRVXMDUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-7-o-glucuronide
  • Flavonoid-7-o-glycoside
  • Catechin
  • 4p-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Flavan
  • Phenolic glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Methoxybenzene
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Beta-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyran
  • Fatty acyl
  • Hydroxy acid
  • Benzenoid
  • Monosaccharide
  • Monocyclic benzene moiety
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Ether
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.47 g/LALOGPS
logP0.29ALOGPS
logP-0.0068ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area195.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110.49 m³·mol⁻¹ChemAxon
Polarizability46.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+198.17930932474
DeepCCS[M-H]-196.35430932474
DeepCCS[M-2H]-229.74630932474
DeepCCS[M+Na]+203.78530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.54 minutes32390414
Predicted by Siyang on May 30, 202210.5218 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.92 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid188.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1428.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid195.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid104.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid66.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid317.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid337.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)593.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid659.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid346.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1063.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid220.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid241.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate478.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA442.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water242.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4'-O-Methylepicatechin 7-O-glucuronideCOC1=C(O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C25575.9Standard polar33892256
4'-O-Methylepicatechin 7-O-glucuronideCOC1=C(O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C24054.9Standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronideCOC1=C(O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C24433.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #1COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C4096.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #2COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O4067.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #3COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O4082.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #4COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O4095.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #5COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O4076.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #6COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O4089.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #7COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O4101.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #1COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3978.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #10COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3921.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #11COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3945.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #12COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3984.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #13COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3970.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #14COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3948.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #15COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3962.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #16COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O3982.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #17COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O3953.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #18COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O3969.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #19COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O3943.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #2COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3972.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #20COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O3941.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #21COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O3966.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #3COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3944.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #4COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3970.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #5COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3983.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #6COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3975.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #7COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3939.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #8COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3933.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #9COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3904.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #1COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3917.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #10COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3883.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #11COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3897.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #12COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3854.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #13COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3916.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #14COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3885.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #15COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3900.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #16COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3865.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #17COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3833.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #18COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3858.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #19COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3867.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #2COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3876.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #20COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3836.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #21COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3853.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #22COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3879.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #23COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3829.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #24COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3873.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #25COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3876.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #26COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3933.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #27COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3901.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #28COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3919.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #29COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3893.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #3COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3907.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #30COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3907.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #31COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3892.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #32COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O3879.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #33COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O3907.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #34COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O3866.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #35COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O3870.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #4COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3919.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #5COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3876.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #6COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3885.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #7COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3906.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #8COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3922.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #9COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3887.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #1COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3849.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #10COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3850.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #11COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3858.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #12COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3872.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #13COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3829.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #14COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3881.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #15COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3841.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #16COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3869.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #17COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3868.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #18COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3823.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #19COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3851.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #2COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3879.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #20COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3861.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #21COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3822.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #22COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3851.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #23COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3840.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #24COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3819.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #25COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3839.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #26COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3839.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #27COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3812.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #28COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3832.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #29COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3845.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #3COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3890.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #30COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3830.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #31COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3867.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #32COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3898.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #33COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3865.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #34COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3867.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #35COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O3874.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #4COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3832.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #5COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3850.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #6COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3873.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #7COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3820.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #8COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3886.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #9COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3833.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #1COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C3886.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #10COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3843.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #11COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3873.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #12COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3856.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #13COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3842.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #14COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3850.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #15COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3833.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #16COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O3855.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #17COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3832.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #18COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3859.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #19COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3827.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #2COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3855.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #20COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O3835.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #21COC1=CC=C([C@H]2OC3=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)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O3871.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #3COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3839.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #4COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3880.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #5COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3865.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #6COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3843.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #7COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C3855.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #8COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3839.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #9COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C3830.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #1COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4364.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #2COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4322.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #3COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4369.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #4COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O4355.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #5COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O4342.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #6COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O4357.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #7COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O4389.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #1COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4494.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #10COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4419.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #11COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4447.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #12COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4506.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #13COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4491.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #14COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4484.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #15COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4497.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #16COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O4499.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #17COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O4438.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #18COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O4458.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #19COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O4469.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #2COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4468.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #20COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O4442.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #21COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O4496.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #3COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4453.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #4COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4478.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #5COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4492.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #6COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4439.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #7COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4452.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #8COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4408.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #9COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4400.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #1COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4608.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #10COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4572.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #11COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4613.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #12COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4532.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #13COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4629.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #14COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4551.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #15COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[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)C4602.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #16COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4564.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #17COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4545.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #18COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4566.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #19COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4599.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #2COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4583.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #20COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4518.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #21COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4544.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #22COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4583.6Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #23COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4522.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #24COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4588.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #25COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O4595.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #26COC1=CC=C([C@H]2OC3=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)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4641.5Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #27COC1=CC=C([C@H]2OC3=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)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4622.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #28COC1=CC=C([C@H]2OC3=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)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4644.1Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #29COC1=CC=C([C@H]2OC3=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)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4597.2Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #3COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4610.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #30COC1=CC=C([C@H]2OC3=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)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4621.3Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #31COC1=CC=C([C@H]2OC3=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)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O4605.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #32COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O4576.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #33COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O4632.0Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #34COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O4562.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #35COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O4580.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #4COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4639.7Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #5COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4577.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #6COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4570.9Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #7COC1=CC=C([C@H]2OC3=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)=CC(O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4588.4Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #8COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C4624.8Semi standard non polar33892256
4'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #9COC1=CC=C([C@H]2OC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4548.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4'-O-Methylepicatechin 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-O-Methylepicatechin 7-O-glucuronide 10V, Negative-QTOFsplash10-004i-0502900000-24e66378405d9f7b7cfb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-O-Methylepicatechin 7-O-glucuronide 20V, Negative-QTOFsplash10-11di-6679800000-f95d03389875c6c4f8832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-O-Methylepicatechin 7-O-glucuronide 40V, Negative-QTOFsplash10-0pdi-4566900000-ab57061e39e8340c01422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-O-Methylepicatechin 7-O-glucuronide 10V, Positive-QTOFsplash10-001i-0011900000-1321ceb7f098c772b3e62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-O-Methylepicatechin 7-O-glucuronide 20V, Positive-QTOFsplash10-0bu9-0529500000-725b8ede96421888a5622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-O-Methylepicatechin 7-O-glucuronide 40V, Positive-QTOFsplash10-0f8i-2928300000-12d0f174b09864eca68e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101244288
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Rodriguez-Mateos A, Toro-Funes N, Cifuentes-Gomez T, Cortese-Krott M, Heiss C, Spencer JP: Uptake and metabolism of (-)-epicatechin in endothelial cells. Arch Biochem Biophys. 2014 Oct 1;559:17-23. doi: 10.1016/j.abb.2014.03.014. Epub 2014 Apr 6. [PubMed:24717599 ]