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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-08 14:59:00 UTC

Update Date

2021-09-14 14:57:26 UTC

HMDB ID

HMDB0029181

Secondary Accession Numbers

HMDB29181

Metabolite Identification

Common Name

4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide

Description

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

Structure

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

  Mrv1652308071918032D          

 34 37  0  0  0  0            999 V2000
   -3.0938   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -2.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9503   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916   -0.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -2.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -3.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5021   -2.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   -3.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3875   -3.8377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1844   -4.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -1.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -4.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -2.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 13 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  0  0  0  0
  8 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  1  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END

HMDB0029181
     RDKit          3D
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide
 60 63  0  0  0  0  0  0  0  0999 V2000
    7.5206   -1.6577    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -1.8472    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.7805    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    0.2625   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.2539   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    1.2471    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    2.3526    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    2.6152   -0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    2.1131   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    2.3147   -2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.8505   -3.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    2.0424   -4.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    1.1617   -2.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.9586   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    0.2955   -0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -0.2806   -0.7288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2312    0.3383    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863   -0.2492    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.5915    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    1.6490    1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7782    0.2809    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -1.6167    0.6839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6543   -2.2229    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -2.4438   -0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1060   -3.5504    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -1.7584   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -2.3645   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    1.4352   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    1.2035    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    2.1723    1.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6628    3.4304    1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.2077    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.7947    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634   -1.8392    2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -2.6172    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.8997    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.3742    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -2.7966    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -1.9081   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    0.2694   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    2.0534   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    3.2696    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.8486   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    1.3582   -5.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.7926   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.1822   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669   -0.3487   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458    0.8269    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -1.4272    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931   -2.7791   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661   -2.8753   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454   -3.1444    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.9260    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -2.8116   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    1.3794    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    0.1653    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    1.9525    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    3.4965    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    0.1798    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -1.8723    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  7  1  0
 28  9  1  0
 26 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  6
 18 47  1  0
 21 48  1  0
 22 49  1  1
 23 50  1  0
 24 51  1  6
 25 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  1
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  END

  Mrv1652308071918032D          

 34 37  0  0  0  0            999 V2000
   -3.0938   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -2.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9503   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916   -0.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -2.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -3.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5021   -2.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   -3.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3875   -3.8377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1844   -4.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -1.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -4.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -2.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 13 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  0  0  0  0
  8 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  1  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029181

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=C(C=C1O)C1OC2=CC(O)=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)C(O)=O)=C2C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O11/c1-2-9-3-4-10(5-13(9)25)20-14(26)8-12-15(32-20)6-11(24)7-16(12)33-23-19(29)17(27)18(28)21(34-23)22(30)31/h3-7,14,17-21,23-29H,2,8H2,1H3,(H,30,31)/t14-,17-,18-,19?,20?,21?,23+/m0/s1

> <INCHI_KEY>
MUYXNRKLXILZTM-QHZMYPFFSA-N

> <FORMULA>
C23H26O11

> <MOLECULAR_WEIGHT>
478.4459

> <EXACT_MASS>
478.147511674

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2261370216966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.1088688359999996

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.367563894446985

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.930234703968227

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2955755078723747

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
113.6728

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029181
     RDKit          3D
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide
 60 63  0  0  0  0  0  0  0  0999 V2000
    7.5206   -1.6577    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -1.8472    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.7805    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    0.2625   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.2539   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    1.2471    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    2.3526    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    2.6152   -0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    2.1131   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    2.3147   -2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.8505   -3.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    2.0424   -4.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    1.1617   -2.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.9586   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    0.2955   -0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -0.2806   -0.7288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2312    0.3383    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863   -0.2492    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.5915    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    1.6490    1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7782    0.2809    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -1.6167    0.6839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6543   -2.2229    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -2.4438   -0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1060   -3.5504    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -1.7584   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -2.3645   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    1.4352   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    1.2035    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    2.1723    1.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6628    3.4304    1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.2077    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.7947    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634   -1.8392    2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -2.6172    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.8997    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.3742    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -2.7966    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -1.9081   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    0.2694   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    2.0534   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    3.2696    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.8486   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    1.3582   -5.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.7926   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.1822   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669   -0.3487   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458    0.8269    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -1.4272    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931   -2.7791   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661   -2.8753   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454   -3.1444    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.9260    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -2.8116   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    1.3794    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    0.1653    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    1.9525    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    3.4965    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    0.1798    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -1.8723    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  7  1  0
 28  9  1  0
 26 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  6
 18 47  1  0
 21 48  1  0
 22 49  1  1
 23 50  1  0
 24 51  1  6
 25 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  1
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  END

HEADER    PROTEIN                                 07-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-AUG-19         0                                  
HETATM    1  C   UNK     0      -5.775  -1.980   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.109  -2.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.109  -4.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.775  -5.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.441  -4.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.441  -2.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.108  -5.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.774  -4.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.774  -2.750   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.108  -1.980   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.440  -1.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.893   0.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.440  -0.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.893  -2.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.227  -1.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.227  -0.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.561   0.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.101   0.330   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.893   1.870   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.198  -1.661   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.775  -6.600   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.440  -5.060   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.315  -6.600   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.404  -5.511   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.493  -6.600   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.827  -5.830   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.057  -7.164   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.544  -7.562   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.367  -5.830   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -9.892  -5.112   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.892  -3.572   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.723  -6.394   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.723  -7.934   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.980  -4.023   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    7    6                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   11                                                  
CONECT   10    6    9                                                       
CONECT   11    9   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   12                                                            
CONECT   20    2                                                            
CONECT   21    4   23                                                       
CONECT   22    8                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   25   31   34                                                  
CONECT   31   30                                                            
CONECT   32   27   23   33                                                  
CONECT   33   32                                                            
CONECT   34   30                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0029181
HETATM    1  C1  UNL     1       7.521  -1.658   1.213  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.466  -1.847   0.149  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.423  -0.781   0.235  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.409   0.262  -0.669  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.450   1.254  -0.597  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.464   1.247   0.378  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.494   2.353   0.367  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.117   2.615  -0.956  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.920   2.113  -1.435  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.636   2.315  -2.783  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.531   1.850  -3.346  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.834   2.042  -4.695  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.470   1.162  -2.588  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.196   0.959  -1.254  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.053   0.295  -0.430  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.294  -0.281  -0.729  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.231   0.338   0.088  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.486  -0.249   0.003  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.428   0.592   0.786  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.044   1.649   1.391  1.00  0.00           O  
HETATM   21  O6  UNL     1      -7.778   0.281   0.908  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.412  -1.617   0.684  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.654  -2.223   0.626  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.439  -2.444  -0.101  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.106  -3.550   0.716  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.162  -1.758  -0.437  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.639  -2.364  -1.586  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.002   1.435  -0.675  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.278   1.203   0.752  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.309   2.172   1.250  1.00  0.00           C  
HETATM   31  O10 UNL     1       0.663   3.430   1.319  1.00  0.00           O  
HETATM   32  C22 UNL     1       3.477   0.208   1.281  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.447  -0.795   1.208  1.00  0.00           C  
HETATM   34  O11 UNL     1       4.463  -1.839   2.112  1.00  0.00           O  
HETATM   35  H1  UNL     1       8.059  -2.617   1.423  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.274  -0.900   0.931  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.033  -1.374   2.165  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.944  -2.797   0.389  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.903  -1.908  -0.855  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.174   0.269  -1.428  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.478   2.053  -1.329  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.030   3.270   0.732  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.355   2.849  -3.388  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.549   1.358  -5.385  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.388   0.793  -3.018  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.596  -0.182  -1.771  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.867  -0.349  -1.026  1.00  0.00           H  
HETATM   48  H14 UNL     1      -8.446   0.827   0.379  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.081  -1.427   1.724  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.693  -2.779  -0.201  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.966  -2.875  -0.976  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.945  -3.144   1.616  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.396  -1.926   0.363  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.361  -2.812  -2.100  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.637   1.379   1.377  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.645   0.165   0.903  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.638   1.953   2.287  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.132   3.496   0.479  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.734   0.180   2.043  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.745  -1.872   2.847  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    4   33
CONECT    4    5   40
CONECT    5    6    6   41
CONECT    6    7   32
CONECT    7    8   30   42
CONECT    8    9
CONECT    9   10   10   28
CONECT   10   11   43
CONECT   11   12   13   13
CONECT   12   44
CONECT   13   14   45
CONECT   14   15   28   28
CONECT   15   16
CONECT   16   17   26   46
CONECT   17   18
CONECT   18   19   22   47
CONECT   19   20   20   21
CONECT   21   48
CONECT   22   23   24   49
CONECT   23   50
CONECT   24   25   26   51
CONECT   25   52
CONECT   26   27   53
CONECT   27   54
CONECT   28   29
CONECT   29   30   55   56
CONECT   30   31   57
CONECT   31   58
CONECT   32   33   33   59
CONECT   33   34
CONECT   34   60
END

HMDB0029181
     RDKit          3D
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide
 60 63  0  0  0  0  0  0  0  0999 V2000
    7.5206   -1.6577    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -1.8472    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.7805    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    0.2625   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.2539   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    1.2471    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    2.3526    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    2.6152   -0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    2.1131   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    2.3147   -2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.8505   -3.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    2.0424   -4.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    1.1617   -2.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.9586   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    0.2955   -0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -0.2806   -0.7288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2312    0.3383    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863   -0.2492    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.5915    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    1.6490    1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7782    0.2809    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -1.6167    0.6839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6543   -2.2229    0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -2.4438   -0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1060   -3.5504    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -1.7584   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -2.3645   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    1.4352   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    1.2035    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    2.1723    1.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6628    3.4304    1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    0.2077    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.7947    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634   -1.8392    2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -2.6172    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.8997    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.3742    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -2.7966    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -1.9081   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    0.2694   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    2.0534   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    3.2696    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.8486   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    1.3582   -5.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.7926   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.1822   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669   -0.3487   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458    0.8269    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -1.4272    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931   -2.7791   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661   -2.8753   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454   -3.1444    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.9260    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -2.8116   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    1.3794    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    0.1653    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    1.9525    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    3.4965    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    0.1798    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -1.8723    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 30  7  1  0
 28  9  1  0
 26 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  6
 18 47  1  0
 21 48  1  0
 22 49  1  1
 23 50  1  0
 24 51  1  6
 25 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  1
 31 58  1  0
 32 59  1  0
 34 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-O-Methyl-(-)-epicatechin-5-O-b-glucuronide	Generator
4'-O-Methyl-(-)-epicatechin-5-O-β-glucuronide	Generator
(3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₃H₂₆O₁₁

Average Molecular Weight

478.4459

Monoisotopic Molecular Weight

478.147511674

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC1=CC=C(C=C1O)C1OC2=CC(O)=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)C(O)=O)=C2C[C@@H]1O

InChI Identifier

InChI=1S/C23H26O11/c1-2-9-3-4-10(5-13(9)25)20-14(26)8-12-15(32-20)6-11(24)7-16(12)33-23-19(29)17(27)18(28)21(34-23)22(30)31/h3-7,14,17-21,23-29H,2,8H2,1H3,(H,30,31)/t14-,17-,18-,19?,20?,21?,23+/m0/s1

InChI Key

MUYXNRKLXILZTM-QHZMYPFFSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0029181)

Organ

Liver (HMDB: HMDB0029181)
Kidney (HMDB: HMDB0029181)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029181)

Source

Endogenous

Endogenous (HMDB: HMDB0029181)

Plant

Plant (HMDB: HMDB0029181)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0029181)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.59 g/L	ALOGPS
logP	1.01	ALOGPS
logP	1.11	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.67 m³·mol⁻¹	ChemAxon
Polarizability	47.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	212.127	31661259
DarkChem	[M-H]-	212.763	31661259
DeepCCS	[M+H]+	196.503	30932474
DeepCCS	[M-H]-	194.249	30932474
DeepCCS	[M-2H]-	227.49	30932474
DeepCCS	[M+Na]+	202.244	30932474
AllCCS	[M+H]+	213.5	32859911
AllCCS	[M+H-H2O]+	211.4	32859911
AllCCS	[M+NH4]+	215.4	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	208.6	32859911
AllCCS	[M+Na-2H]-	209.8	32859911
AllCCS	[M+HCOO]-	211.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide	CCC1=CC=C(C=C1O)C1OC2=CC(O)=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)C(O)=O)=C2C[C@@H]1O	5147.7	Standard polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide	CCC1=CC=C(C=C1O)C1OC2=CC(O)=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)C(O)=O)=C2C[C@@H]1O	4062.0	Standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide	CCC1=CC=C(C=C1O)C1OC2=CC(O)=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)C(O)=O)=C2C[C@@H]1O	4490.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TMS,isomer #1	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	4091.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TMS,isomer #2	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4152.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TMS,isomer #3	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4197.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TMS,isomer #4	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4179.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TMS,isomer #5	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	4179.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TMS,isomer #6	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4141.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TMS,isomer #7	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	4169.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #1	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	4022.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #10	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	4045.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #11	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	4033.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #12	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4096.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #13	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4117.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #14	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	4115.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #15	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	4085.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #16	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4059.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #17	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	4101.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #18	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	4053.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #19	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	4076.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #2	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	4000.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #20	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	4067.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #21	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	4049.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #3	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	4023.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #4	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3992.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #5	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	4008.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #6	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4000.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #7	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4044.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #8	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4058.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TMS,isomer #9	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4031.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #1	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3938.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #10	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3987.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #11	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3978.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #12	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3954.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #13	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3951.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #14	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3913.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #15	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3935.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #16	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4010.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #17	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	3966.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #18	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	3995.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #19	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3955.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #2	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3975.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #20	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4013.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #21	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	4007.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #22	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3979.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #23	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	3982.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #24	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3939.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #25	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3962.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #26	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4042.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #27	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	4043.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #28	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	4017.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #29	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	4067.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #3	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3957.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #30	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	4032.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #31	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	4038.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #32	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	4014.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #33	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3962.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #34	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	4001.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #35	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3998.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #4	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3961.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #5	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3926.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #6	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3978.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #7	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3932.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #8	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3961.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TMS,isomer #9	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3929.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #1	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3934.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #10	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3891.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #11	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3959.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #12	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3961.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #13	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3927.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #14	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3925.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #15	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3879.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #16	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3906.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #17	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3964.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #18	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3937.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #19	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3931.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #2	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3895.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #20	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3905.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #21	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	3981.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #22	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	3974.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #23	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3939.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #24	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	3940.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #25	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3896.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #26	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3918.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #27	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	3981.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #28	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3949.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #29	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3939.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #3	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3907.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #30	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3918.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #31	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	4025.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #32	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3969.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #33	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3982.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #34	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3995.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #35	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3943.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #4	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3866.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #5	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3956.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #6	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3942.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #7	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3910.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #8	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3926.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,4TMS,isomer #9	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3890.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #1	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3906.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #10	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3855.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #11	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3943.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #12	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3899.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #13	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3905.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #14	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3862.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #15	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3913.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #16	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O	3964.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #17	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3917.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #18	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3914.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #19	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3876.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #2	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3898.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #20	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3928.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #21	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O	3962.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #3	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3872.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #4	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3857.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #5	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3831.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #6	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3841.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #7	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C	3912.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #8	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3897.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,5TMS,isomer #9	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)C4O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3875.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TBDMS,isomer #1	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4348.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TBDMS,isomer #2	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4416.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TBDMS,isomer #3	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4430.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TBDMS,isomer #4	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4425.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TBDMS,isomer #5	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4444.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TBDMS,isomer #6	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4429.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,1TBDMS,isomer #7	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4404.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #1	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4521.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #10	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4537.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #11	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4489.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #12	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4548.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #13	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4526.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #14	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4554.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #15	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4499.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #16	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4519.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #17	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4544.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #18	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4484.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #19	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4553.4	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #2	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4487.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #20	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4509.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #21	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4492.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #3	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4484.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #4	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4484.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #5	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4492.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #6	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4453.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #7	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4530.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #8	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4530.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,2TBDMS,isomer #9	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4521.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #1	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4641.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #10	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4587.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #11	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4610.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #12	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4559.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #13	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4600.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #14	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4562.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #15	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[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	4562.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #16	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O	4663.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #17	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4646.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #18	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4658.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #19	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4596.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #2	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4652.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #20	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O)C=C1O	4633.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #21	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4652.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #22	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4586.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #23	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4640.9	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #24	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4585.3	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #25	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4594.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #26	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(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)C4O)=C3C[C@@H]2O)C=C1O	4630.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #27	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4672.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #28	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4591.8	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #29	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4627.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #3	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4652.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #30	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4558.0	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #31	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4585.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #32	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O	4630.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #33	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4560.5	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #34	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4574.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #35	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4595.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #4	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4646.7	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #5	CCC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4607.2	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #6	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4622.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #7	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C4O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4604.1	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #8	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4613.6	Semi standard non polar	33892256
4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide,3TBDMS,isomer #9	CCC1=CC=C(C2OC3=CC(O)=CC(O[C@@H]4OC(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C4O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4571.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvr-9207600000-ac03f1fb120a39fa9736	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-00c0-2231119000-8ce5d482409fece51721	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-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'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 10V, Positive-QTOF	splash10-0w4r-0366900000-1705800f56e6f685f651	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 20V, Positive-QTOF	splash10-0f79-0954100000-b15b3a0ed647247b531f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 40V, Positive-QTOF	splash10-00di-0910000000-1a128b8365132c32c8e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 10V, Negative-QTOF	splash10-0fc0-1213900000-daaea4d3aa7b0aeb566a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 20V, Negative-QTOF	splash10-0udi-2927500000-b3bee0c2c8b8456eaa25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 40V, Negative-QTOF	splash10-0ufr-3924000000-57aa5a6f93068ac8275e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 10V, Positive-QTOF	splash10-004i-0001900000-f4a6845342e5691f36bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 20V, Positive-QTOF	splash10-0h00-0413900000-fee0775390effb5054cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 40V, Positive-QTOF	splash10-00n0-0932000000-ede2f659b491c0177d2c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 10V, Negative-QTOF	splash10-004i-0000900000-b9a3c6d2a15813382145	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 20V, Negative-QTOF	splash10-056r-6419700000-235044918cb762716c4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide 40V, Negative-QTOF	splash10-016s-2972200000-0888c945f6a782d05408	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031392

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750799

PDB ID

Not Available

ChEBI ID

168684

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide (HMDB0029181)

MOL for HMDB0029181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)

3D MOL for HMDB0029181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)

3D SDF for HMDB0029181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)

3D-SDF for HMDB0029181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)

PDB for HMDB0029181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)

3D PDB for HMDB0029181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)

SMILES for HMDB0029181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)

INCHI for HMDB0029181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)

Structure for HMDB0029181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)

3D Structure for HMDB0029181 (4'-O-methyl-(-)-epicatechin-5-O-beta-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra