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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:35:43 UTC

Update Date

2022-03-07 02:57:08 UTC

HMDB ID

HMDB0041676

Secondary Accession Numbers

HMDB41676

Metabolite Identification

Common Name

4'-Methyl-(-)-epigallocatechin 7-glucuronide

Description

4'-Methyl-(-)-epigallocatechin 7-glucuronide 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. Based on a literature review very few articles have been published on 4'-Methyl-(-)-epigallocatechin 7-glucuronide.

Structure

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

  Mrv0541 02271201272D          

 35 38  0  0  1  0            999 V2000
    4.0347   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6057   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0347    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3956   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1101   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6811   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2522   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  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  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END

HMDB0041676
     RDKit          3D
4'-Methyl-(-)-epigallocatechin 7-glucuronide
 59 62  0  0  0  0  0  0  0  0999 V2000
    7.1819    3.0127    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    1.6834   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641    0.9392    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    0.9954   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    1.7931   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    0.2510   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.5514    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -1.3886    1.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3450   -0.7656    1.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.9802    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.3793    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.6256   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.0046   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.1233   -1.1032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3766    1.1490   -1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    1.8443   -0.8775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0894    3.3143   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    4.0886   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    3.7705   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    1.4653    0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2310    2.2999    1.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076    0.0508    0.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4197   -0.5328    1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -0.7260   -0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3404   -0.7695   -1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -1.4782   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -2.0897   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -2.9411   -2.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.8336   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -2.4901   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -2.7003    0.9065 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8587   -3.2808    0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -0.6063    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    0.1383    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    0.0916    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    3.4384    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    3.6721   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504    3.0075    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    2.3469   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    0.3216   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.5505    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    0.2798    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -0.7963   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3183    1.5702   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    4.2861   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    1.5364    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613    1.9992    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252    0.0899    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -0.3773    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -1.7832   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822   -1.4723   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -1.6953   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -3.0985   -3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -1.9565   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -3.5126   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561   -3.3761    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -3.8179    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -1.2428    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464   -0.4896    2.7094 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
  4  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 31  8  1  0
 29 10  1  0
 24 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  1
 11 42  1  0
 14 43  1  6
 16 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  1
 25 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  1
 32 57  1  0
 33 58  1  0
 35 59  1  0
M  END

  Mrv0541 02271201272D          

 35 38  0  0  1  0            999 V2000
    4.0347   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6057   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0347    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3956   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1101   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6811   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2522   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  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  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041676

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1O)[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/C22H24O13/c1-32-19-11(24)2-7(3-12(19)25)18-13(26)6-9-10(23)4-8(5-14(9)34-18)33-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-5,13,15-18,20,22-29H,6H2,1H3,(H,30,31)/t13-,15+,16+,17-,18-,20+,22-/m1/s1

> <INCHI_KEY>
DIBOSYWBDWWWDM-HAQXZMAGSA-N

> <FORMULA>
C22H24O13

> <MOLECULAR_WEIGHT>
496.4182

> <EXACT_MASS>
496.121690854

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.31972432971817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.31035780566666654

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.26196420269514

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.843921529259072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267780566226

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
112.47470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041676
     RDKit          3D
4'-Methyl-(-)-epigallocatechin 7-glucuronide
 59 62  0  0  0  0  0  0  0  0999 V2000
    7.1819    3.0127    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    1.6834   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641    0.9392    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    0.9954   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    1.7931   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    0.2510   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.5514    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -1.3886    1.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3450   -0.7656    1.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.9802    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.3793    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.6256   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.0046   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.1233   -1.1032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3766    1.1490   -1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    1.8443   -0.8775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0894    3.3143   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    4.0886   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    3.7705   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    1.4653    0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2310    2.2999    1.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076    0.0508    0.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4197   -0.5328    1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -0.7260   -0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3404   -0.7695   -1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -1.4782   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -2.0897   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -2.9411   -2.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.8336   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -2.4901   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -2.7003    0.9065 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8587   -3.2808    0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -0.6063    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    0.1383    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    0.0916    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    3.4384    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    3.6721   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504    3.0075    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    2.3469   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    0.3216   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.5505    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    0.2798    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -0.7963   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3183    1.5702   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    4.2861   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    1.5364    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613    1.9992    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252    0.0899    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -0.3773    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -1.7832   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822   -1.4723   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -1.6953   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -3.0985   -3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -1.9565   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -3.5126   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561   -3.3761    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -3.8179    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -1.2428    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464   -0.4896    2.7094 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
  4  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 31  8  1  0
 29 10  1  0
 24 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  1
 11 42  1  0
 14 43  1  6
 16 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  1
 25 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  1
 32 57  1  0
 33 58  1  0
 35 59  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       7.531  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.198  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.864  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.530  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.530  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.864   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.198  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.531   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.865  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.199   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.532  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.199   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.532   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.865   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.865   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.531   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.197   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.863  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.471   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.804  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.138   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.472  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.472  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.806  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.138  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.138  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.804  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.471  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.806   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.139  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.806   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.863  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.197  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.197  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.532   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   35                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8                                                       
CONECT   17    5   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   22   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   18   33                                                       
CONECT   33   32    4   34                                                  
CONECT   34   33                                                            
CONECT   35   13                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0041676
HETATM    1  C1  UNL     1       7.182   3.013   0.135  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.932   1.683  -0.317  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.864   0.939   0.154  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.656   0.995  -0.484  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.485   1.793  -1.604  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.591   0.251  -0.012  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.704  -0.551   1.086  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.597  -1.389   1.637  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.345  -0.766   1.583  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.368  -0.980   0.612  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.866  -0.379   0.677  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.822  -0.626  -0.327  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.052  -0.005  -0.229  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.097  -0.123  -1.103  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.377   1.149  -1.617  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.299   1.844  -0.878  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.089   3.314  -0.991  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.865   4.089  -0.362  1.00  0.00           O  
HETATM   19  O7  UNL     1      -4.047   3.770  -1.786  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.312   1.465   0.588  1.00  0.00           C  
HETATM   21  O8  UNL     1      -6.231   2.300   1.224  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.808   0.051   0.726  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.420  -0.533   1.931  1.00  0.00           O  
HETATM   24  C15 UNL     1      -5.350  -0.726  -0.469  1.00  0.00           C  
HETATM   25  O10 UNL     1      -6.340  -0.769  -1.431  1.00  0.00           O  
HETATM   26  C16 UNL     1      -1.444  -1.478  -1.337  1.00  0.00           C  
HETATM   27  C17 UNL     1      -0.191  -2.090  -1.406  1.00  0.00           C  
HETATM   28  O11 UNL     1       0.128  -2.941  -2.454  1.00  0.00           O  
HETATM   29  C18 UNL     1       0.729  -1.834  -0.412  1.00  0.00           C  
HETATM   30  C19 UNL     1       2.066  -2.490  -0.489  1.00  0.00           C  
HETATM   31  C20 UNL     1       2.592  -2.700   0.906  1.00  0.00           C  
HETATM   32  O12 UNL     1       3.859  -3.281   0.871  1.00  0.00           O  
HETATM   33  C21 UNL     1       4.937  -0.606   1.735  1.00  0.00           C  
HETATM   34  C22 UNL     1       5.995   0.138   1.259  1.00  0.00           C  
HETATM   35  O13 UNL     1       7.220   0.092   1.893  1.00  0.00           O  
HETATM   36  H1  UNL     1       6.268   3.438   0.644  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.356   3.672  -0.760  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.050   3.007   0.806  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.244   2.347  -1.971  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.640   0.322  -0.534  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.833  -1.550   2.738  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.108   0.280   1.492  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.863  -0.796  -1.944  1.00  0.00           H  
HETATM   44  H9  UNL     1      -6.318   1.570  -1.277  1.00  0.00           H  
HETATM   45  H10 UNL     1      -3.260   4.286  -1.421  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.318   1.536   1.058  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.161   1.999   1.003  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.925   0.090   0.747  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.085  -0.377   2.649  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.074  -1.783  -0.215  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.182  -1.472  -2.117  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.151  -1.695  -2.132  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.578  -3.098  -3.160  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.774  -1.957  -1.151  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.959  -3.513  -0.930  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.856  -3.376   1.410  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.002  -3.818   1.670  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.052  -1.243   2.618  1.00  0.00           H  
HETATM   59  H24 UNL     1       7.346  -0.490   2.709  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5    6
CONECT    5   39
CONECT    6    7    7   40
CONECT    7    8   33
CONECT    8    9   31   41
CONECT    9   10
CONECT   10   11   11   29
CONECT   11   12   42
CONECT   12   13   26   26
CONECT   13   14
CONECT   14   15   24   43
CONECT   15   16
CONECT   16   17   20   44
CONECT   17   18   18   19
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   51
CONECT   26   27   52
CONECT   27   28   29   29
CONECT   28   53
CONECT   29   30
CONECT   30   31   54   55
CONECT   31   32   56
CONECT   32   57
CONECT   33   34   34   58
CONECT   34   35
CONECT   35   59
END

HMDB0041676
     RDKit          3D
4'-Methyl-(-)-epigallocatechin 7-glucuronide
 59 62  0  0  0  0  0  0  0  0999 V2000
    7.1819    3.0127    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    1.6834   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641    0.9392    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    0.9954   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    1.7931   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    0.2510   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.5514    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -1.3886    1.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3450   -0.7656    1.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.9802    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.3793    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.6256   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.0046   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.1233   -1.1032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3766    1.1490   -1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    1.8443   -0.8775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0894    3.3143   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    4.0886   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    3.7705   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    1.4653    0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2310    2.2999    1.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076    0.0508    0.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4197   -0.5328    1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -0.7260   -0.4687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3404   -0.7695   -1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -1.4782   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -2.0897   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -2.9411   -2.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -1.8336   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -2.4901   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -2.7003    0.9065 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8587   -3.2808    0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -0.6063    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    0.1383    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    0.0916    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    3.4384    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    3.6721   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504    3.0075    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    2.3469   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    0.3216   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.5505    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    0.2798    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -0.7963   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3183    1.5702   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    4.2861   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    1.5364    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613    1.9992    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252    0.0899    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -0.3773    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -1.7832   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822   -1.4723   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -1.6953   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -3.0985   -3.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -1.9565   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -3.5126   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561   -3.3761    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -3.8179    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -1.2428    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464   -0.4896    2.7094 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
  4  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 31  8  1  0
 29 10  1  0
 24 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  1
 11 42  1  0
 14 43  1  6
 16 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  1
 25 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  1
 32 57  1  0
 33 58  1  0
 35 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₂₂H₂₄O₁₃

Average Molecular Weight

496.4182

Monoisotopic Molecular Weight

496.121690854

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1O)[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/C22H24O13/c1-32-19-11(24)2-7(3-12(19)25)18-13(26)6-9-10(23)4-8(5-14(9)34-18)33-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-5,13,15-18,20,22-29H,6H2,1H3,(H,30,31)/t13-,15+,16+,17-,18-,20+,22-/m1/s1

InChI Key

DIBOSYWBDWWWDM-HAQXZMAGSA-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Epigallocatechin
Flavonoid-7-o-glycoside
Catechin
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
Flavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Methoxyphenol
Chromane
Benzopyran
Anisole
Methoxybenzene
Resorcinol
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Oxane
Pyran
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
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: HMDB0041676)

Organ

Liver (HMDB: HMDB0041676)
Kidney (HMDB: HMDB0041676)

Excreta

Biofluid or Excreta

Urine (PMID: 18433082)

Cellular substructure

Extracellular (HMDB: HMDB0041676)
Cytoplasm (HMDB: HMDB0041676)

Source

Endogenous

Endogenous (HMDB: HMDB0041676)

Plant

Plant (HMDB: HMDB0041676)

Exogenous

Food

Food (HMDB: HMDB0041676)

Exogenous (HMDB: HMDB0041676)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041676)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.45 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-0.31	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.47 m³·mol⁻¹	ChemAxon
Polarizability	47.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.404	31661259
DarkChem	[M-H]-	211.993	31661259
DeepCCS	[M+H]+	199.22	30932474
DeepCCS	[M-H]-	197.396	30932474
DeepCCS	[M-2H]-	230.825	30932474
DeepCCS	[M+Na]+	204.826	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.6	32859911
AllCCS	[M+NH4]+	214.3	32859911
AllCCS	[M+Na]+	214.8	32859911
AllCCS	[M-H]-	208.4	32859911
AllCCS	[M+Na-2H]-	209.5	32859911
AllCCS	[M+HCOO]-	210.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Methyl-(-)-epigallocatechin 7-glucuronide	COC1=C(O)C=C(C=C1O)[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	5970.5	Standard polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide	COC1=C(O)C=C(C=C1O)[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	4159.9	Standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide	COC1=C(O)C=C(C=C1O)[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	4494.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TMS,isomer #1	COC1=C(O)C=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	4254.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TMS,isomer #2	COC1=C(O)C=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	4255.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TMS,isomer #3	COC1=C(O)C=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	4241.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TMS,isomer #4	COC1=C(O)C=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	4268.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TMS,isomer #5	COC1=C(O)C=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	4244.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TMS,isomer #6	COC1=C(O)C=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	4266.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TMS,isomer #7	COC1=C(O)C=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	4272.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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	4151.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #10	COC1=C(O)C=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	4077.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #11	COC1=C(O)C=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	4107.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #12	COC1=C(O)C=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	4101.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #13	COC1=C(O)C=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	4147.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #14	COC1=C(O)C=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	4119.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #15	COC1=C(O)C=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	4090.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #16	COC1=C(O)C=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	4114.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #17	COC1=C(O)C=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	4156.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #18	COC1=C(O)C=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	4120.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #19	COC1=C(O)C=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	4134.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #2	COC1=C(O)C=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)C	4128.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #20	COC1=C(O)C=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	4114.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #21	COC1=C(O)C=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	4114.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #22	COC1=C(O)C=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	4143.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #3	COC1=C(O)C=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)C	4126.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #4	COC1=C(O)C=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)C	4098.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #5	COC1=C(O)C=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)C	4126.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #6	COC1=C(O)C=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)C	4120.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #7	COC1=C(O)C=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)C	4126.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #8	COC1=C(O)C=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	4133.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TMS,isomer #9	COC1=C(O)C=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	4113.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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)C	4051.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #10	COC1=C(O)C=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)C	4056.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #11	COC1=C(O)C=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)C	4021.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #12	COC1=C(O)C=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)C	4025.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #13	COC1=C(O)C=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)C	4045.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #14	COC1=C(O)C=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)C	4048.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #15	COC1=C(O)C=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)C	4018.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #16	COC1=C(O)C=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)C	4021.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #17	COC1=C(O)C=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)C	4026.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #18	COC1=C(O)C=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)C	3985.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #19	COC1=C(O)C=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)C	4047.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=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)C	4062.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #20	COC1=C(O)C=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)C	4015.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #21	COC1=C(O)C=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)C	4022.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #22	COC1=C(O)C=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	4034.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #23	COC1=C(O)C=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	4002.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #24	COC1=C(O)C=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	4031.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #25	COC1=C(O)C=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	4034.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #26	COC1=C(O)C=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	3996.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #27	COC1=C(O)C=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	4020.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #28	COC1=C(O)C=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	4020.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #29	COC1=C(O)C=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	3988.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=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)C	4033.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #30	COC1=C(O)C=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	4001.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #31	COC1=C(O)C=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	4018.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #32	COC1=C(O)C=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	4078.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #33	COC1=C(O)C=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	4051.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #34	COC1=C(O)C=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	4069.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #35	COC1=C(O)C=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	4033.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #36	COC1=C(O)C=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	4054.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #37	COC1=C(O)C=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	4030.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #38	COC1=C(O)C=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	4047.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #39	COC1=C(O)C=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	4075.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=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)C	4061.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #40	COC1=C(O)C=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	4037.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #41	COC1=C(O)C=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	4039.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=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)C	4064.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=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)C	4052.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #7	COC1=C(O)C=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)C	4054.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #8	COC1=C(O)C=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)C	4018.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TMS,isomer #9	COC1=C(O)C=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)C	4044.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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)C	3982.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=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)C	3991.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #11	COC1=C(O[Si](C)(C)C)C=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)C	3996.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #12	COC1=C(O[Si](C)(C)C)C=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)C	3963.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #13	COC1=C(O[Si](C)(C)C)C=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)C	4016.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #14	COC1=C(O[Si](C)(C)C)C=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)C	3981.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #15	COC1=C(O[Si](C)(C)C)C=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)C	3996.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #16	COC1=C(O)C=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)C	3978.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #17	COC1=C(O)C=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)C	4010.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #18	COC1=C(O)C=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)C	4002.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #19	COC1=C(O)C=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)C	3954.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=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)C	3961.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #20	COC1=C(O)C=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)C	3979.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #21	COC1=C(O)C=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)C	3993.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #22	COC1=C(O)C=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)C	3937.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #23	COC1=C(O)C=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)C	3999.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #24	COC1=C(O)C=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)C	3955.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #25	COC1=C(O)C=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)C	3956.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #26	COC1=C(O)C=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)C	3997.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #27	COC1=C(O)C=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)C	3998.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #28	COC1=C(O)C=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)C	3952.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #29	COC1=C(O)C=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)C	4008.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=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)C	3986.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #30	COC1=C(O)C=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)C	3969.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #31	COC1=C(O)C=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)C	3973.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #32	COC1=C(O)C=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)C	3992.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #33	COC1=C(O)C=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)C	3946.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #34	COC1=C(O)C=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)C	3963.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #35	COC1=C(O)C=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)C	3969.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #36	COC1=C(O)C=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	3973.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #37	COC1=C(O)C=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	3999.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #38	COC1=C(O)C=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	3987.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #39	COC1=C(O)C=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	3971.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=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)C	3998.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #40	COC1=C(O)C=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	3984.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #41	COC1=C(O)C=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	3987.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #42	COC1=C(O)C=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	3964.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #43	COC1=C(O)C=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	3974.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #44	COC1=C(O)C=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	3991.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #45	COC1=C(O)C=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	3970.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #46	COC1=C(O)C=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	4012.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #47	COC1=C(O)C=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	4043.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #48	COC1=C(O)C=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	4014.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #49	COC1=C(O)C=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	4011.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=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)C	3952.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #50	COC1=C(O)C=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	4023.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=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)C	3997.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=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)C	4015.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=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)C	4017.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,4TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=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)C	3981.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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)C	3971.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=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)C	3939.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #11	COC1=C(O[Si](C)(C)C)C=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)C	4002.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #12	COC1=C(O[Si](C)(C)C)C=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)C	3988.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #13	COC1=C(O[Si](C)(C)C)C=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)C	3967.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #14	COC1=C(O[Si](C)(C)C)C=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)C	3999.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #15	COC1=C(O[Si](C)(C)C)C=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)C	3981.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #16	COC1=C(O[Si](C)(C)C)C=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)C	3969.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #17	COC1=C(O[Si](C)(C)C)C=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)C	3975.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #18	COC1=C(O[Si](C)(C)C)C=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)C	3958.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #19	COC1=C(O[Si](C)(C)C)C=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)C	3951.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=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)C	4002.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #20	COC1=C(O[Si](C)(C)C)C=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)C	3963.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #21	COC1=C(O)C=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)C	3999.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #22	COC1=C(O)C=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)C	3972.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #23	COC1=C(O)C=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)C	3954.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #24	COC1=C(O)C=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)C	3999.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #25	COC1=C(O)C=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)C	3979.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #26	COC1=C(O)C=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)C	3948.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #27	COC1=C(O)C=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)C	3973.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #28	COC1=C(O)C=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)C	3956.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #29	COC1=C(O)C=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)C	3938.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=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)C	3976.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #30	COC1=C(O)C=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)C	3949.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #31	COC1=C(O)C=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)C	3991.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #32	COC1=C(O)C=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)C	3965.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #33	COC1=C(O)C=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)C	3952.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #34	COC1=C(O)C=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)C	3968.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #35	COC1=C(O)C=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)C	3946.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #36	COC1=C(O)C=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=C1O	3992.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #37	COC1=C(O)C=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=C1O	3967.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #38	COC1=C(O)C=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=C1O	3995.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #39	COC1=C(O)C=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=C1O	3965.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=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)C	3959.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #40	COC1=C(O)C=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=C1O	3969.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #41	COC1=C(O)C=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=C1O	4011.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=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)C	3979.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=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)C	3961.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=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)C	3934.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=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)C	3980.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,5TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=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)C	3964.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TBDMS,isomer #1	COC1=C(O)C=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)C	4501.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TBDMS,isomer #2	COC1=C(O)C=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	4479.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TBDMS,isomer #3	COC1=C(O)C=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	4508.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TBDMS,isomer #4	COC1=C(O)C=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	4506.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TBDMS,isomer #5	COC1=C(O)C=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	4490.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TBDMS,isomer #6	COC1=C(O)C=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	4506.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,1TBDMS,isomer #7	COC1=C(O)C=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	4544.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=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)C	4623.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #10	COC1=C(O)C=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	4527.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #11	COC1=C(O)C=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	4549.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #12	COC1=C(O)C=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	4565.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #13	COC1=C(O)C=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	4625.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #14	COC1=C(O)C=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	4606.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #15	COC1=C(O)C=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	4599.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #16	COC1=C(O)C=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	4613.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #17	COC1=C(O)C=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	4620.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #18	COC1=C(O)C=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	4574.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #19	COC1=C(O)C=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	4592.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #2	COC1=C(O)C=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)C	4606.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #20	COC1=C(O)C=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	4592.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #21	COC1=C(O)C=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	4573.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #22	COC1=C(O)C=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	4617.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #3	COC1=C(O)C=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)C	4583.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #4	COC1=C(O)C=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)C	4568.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #5	COC1=C(O)C=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)C	4590.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #6	COC1=C(O)C=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)C	4599.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #7	COC1=C(O)C=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)C	4554.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #8	COC1=C(O)C=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	4579.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,2TBDMS,isomer #9	COC1=C(O)C=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	4541.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=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)C	4740.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #10	COC1=C(O)C=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)C	4736.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #11	COC1=C(O)C=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)C	4677.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #12	COC1=C(O)C=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)C	4679.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #13	COC1=C(O)C=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)C	4696.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #14	COC1=C(O)C=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)C	4725.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #15	COC1=C(O)C=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)C	4653.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #16	COC1=C(O)C=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)C	4677.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #17	COC1=C(O)C=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)C	4710.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #18	COC1=C(O)C=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)C	4636.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #19	COC1=C(O)C=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)C	4727.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=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)C	4721.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #20	COC1=C(O)C=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)C	4652.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #21	COC1=C(O)C=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)C	4695.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #22	COC1=C(O)C=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=C1O	4697.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #23	COC1=C(O)C=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=C1O	4678.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #24	COC1=C(O)C=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=C1O	4694.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #25	COC1=C(O)C=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=C1O	4720.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #26	COC1=C(O)C=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=C1O	4660.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #27	COC1=C(O)C=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=C1O	4682.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #28	COC1=C(O)C=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=C1O	4701.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #29	COC1=C(O)C=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=C1O	4657.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=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)C	4702.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #30	COC1=C(O)C=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=C1O	4705.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #31	COC1=C(O)C=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=C1O	4707.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #32	COC1=C(O)C=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=C1O	4751.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #33	COC1=C(O)C=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=C1O	4739.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #34	COC1=C(O)C=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=C1O	4755.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #35	COC1=C(O)C=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=C1O	4718.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #36	COC1=C(O)C=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=C1O	4743.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #37	COC1=C(O)C=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=C1O	4722.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #38	COC1=C(O)C=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=C1O	4716.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #39	COC1=C(O)C=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=C1O	4755.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=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)C	4724.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #40	COC1=C(O)C=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=C1O	4704.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #41	COC1=C(O)C=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=C1O	4714.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #5	COC1=C(O[Si](C)(C)C(C)(C)C)C=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)C	4751.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #6	COC1=C(O[Si](C)(C)C(C)(C)C)C=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)C	4704.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #7	COC1=C(O)C=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)C	4715.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #8	COC1=C(O)C=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)C	4690.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 7-glucuronide,3TBDMS,isomer #9	COC1=C(O)C=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)C	4712.7	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'-Methyl-(-)-epigallocatechin 7-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9206700000-acbd9384a6b261d04454	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-05i9-9200146000-2467ae8d27f3e2083aff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 10V, Positive-QTOF	splash10-00fs-0229700000-2e658b32a8bd434234e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 20V, Positive-QTOF	splash10-0fki-0819100000-444599e760af85bead37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 40V, Positive-QTOF	splash10-00di-0902000000-eb064d26279ae1014e3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 10V, Negative-QTOF	splash10-00kb-1205900000-df2eb912a64dad6e7846	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 20V, Negative-QTOF	splash10-0gc0-2609400000-49e4883992c7ee22f558	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 40V, Negative-QTOF	splash10-0gdi-4938000000-8cbe3c7792095328f258	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 10V, Positive-QTOF	splash10-0002-0003900000-49a6ab24a8378ce90ff3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 20V, Positive-QTOF	splash10-0fmi-0309500000-8f913cd460f0c966b3d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 40V, Positive-QTOF	splash10-0fsi-2809100000-aea983b88ba8add04518	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 10V, Negative-QTOF	splash10-0002-0401900000-8e4ececb2aa5fde98d80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 20V, Negative-QTOF	splash10-016r-5437900000-cf066b3aa3303a6b18dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 7-glucuronide 40V, Negative-QTOF	splash10-0aor-8429600000-c6111d71b778e3a7bd16	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 789	18433082	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

FDB029836

KNApSAcK ID

Not Available

Chemspider ID

30777595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76966715

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4'-Methyl-(-)-epigallocatechin 7-glucuronide (HMDB0041676)

MOL for HMDB0041676 (4'-Methyl-(-)-epigallocatechin 7-glucuronide)

3D MOL for HMDB0041676 (4'-Methyl-(-)-epigallocatechin 7-glucuronide)

3D SDF for HMDB0041676 (4'-Methyl-(-)-epigallocatechin 7-glucuronide)

3D-SDF for HMDB0041676 (4'-Methyl-(-)-epigallocatechin 7-glucuronide)

PDB for HMDB0041676 (4'-Methyl-(-)-epigallocatechin 7-glucuronide)

3D PDB for HMDB0041676 (4'-Methyl-(-)-epigallocatechin 7-glucuronide)

SMILES for HMDB0041676 (4'-Methyl-(-)-epigallocatechin 7-glucuronide)

INCHI for HMDB0041676 (4'-Methyl-(-)-epigallocatechin 7-glucuronide)

Structure for HMDB0041676 (4'-Methyl-(-)-epigallocatechin 7-glucuronide)

3D Structure for HMDB0041676 (4'-Methyl-(-)-epigallocatechin 7-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra