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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:34:39 UTC

Update Date

2022-03-07 02:57:07 UTC

HMDB ID

HMDB0041659

Secondary Accession Numbers

HMDB41659

Metabolite Identification

Common Name

3'-O-Methylepicatechin 7-O-glucuronide

Description

3'-O-Methylepicatechin 7-O-glucuronide (3ME7G) 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. 3'-O-Methyl-(-)-epicatechin 7-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). (−)-Epicatechin is taken up by HUVECs (i.e. endothelial cells) and intracellularly metabolized into 3ME7G and 3'-O-methylepicatechin 7-O-sulfate (3ME7S) (PMID: 24717599 ). 3ME7G is a polyphenol metabolite detected in biological fluids (PMID: 20428313 ).

Structure

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

  Mrv0541 02271201302D          

 34 37  0  0  1  0            999 V2000
   13.2394  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3829  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0974  -15.0901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3829  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -12.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -12.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3815  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0960  -15.5026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8104  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8104  -14.2651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5249  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -13.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  0  0  0  0
  2 21  1  0  0  0  0
 18 22  1  0  0  0  0
 28 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END

HMDB0041659
     RDKit          3D
3'-O-Methylepicatechin 7-O-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.8048    0.9721    2.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -0.3935    2.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337   -0.9078    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -0.0567    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -0.5663   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    0.2528   -1.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2941   -0.4383   -1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.1580   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -0.5901   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.0051   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -0.7627   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -0.3785   -0.0541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1383   -0.7537    1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.2739    1.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8137   -0.6288    2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -0.2512    3.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -1.3757    3.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424   -0.6219    0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6872   -0.1564    0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -0.1585   -0.8533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9506   -0.4400   -1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770   -0.8448   -1.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1540   -0.4117   -2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.3614   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    2.1381   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    3.5251   -0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    1.5249   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    2.2955   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.6239   -0.6257 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9306    1.5811    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -1.9303   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856   -2.7823    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -2.2557    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -3.0836    1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    1.2335    3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    1.1891    3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.6349    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    0.9934    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.3938   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -1.6768   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    0.7244   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044    0.8543    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -1.0792    4.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048   -1.7414    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3162   -0.3637    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760    0.9259   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5599   -1.1057   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334   -1.9295   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.2020   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.9158   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    3.9820   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    2.1901   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    3.3659   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    2.2029   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    2.3693    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -2.3394   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -3.8356   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -4.0674    1.5865 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 29  6  1  0
 27  8  1  0
 22 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  6
  9 40  1  0
 12 41  1  1
 14 42  1  1
 17 43  1  0
 18 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  1
 30 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

  Mrv0541 02271201302D          

 34 37  0  0  1  0            999 V2000
   13.2394  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3829  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0974  -15.0901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3829  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -12.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -12.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3815  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0960  -15.5026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8104  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8104  -14.2651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5249  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -13.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  0  0  0  0
  2 21  1  0  0  0  0
 18 22  1  0  0  0  0
 28 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041659

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
MZJSKSYVZZIYPF-ZRRVXMDUSA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.4188

> <EXACT_MASS>
480.126776232

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.69198089795505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.006792484000000126

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.384029264271014

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.843922042199333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2924113758207856

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
110.49379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041659
     RDKit          3D
3'-O-Methylepicatechin 7-O-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.8048    0.9721    2.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -0.3935    2.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337   -0.9078    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -0.0567    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -0.5663   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    0.2528   -1.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2941   -0.4383   -1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.1580   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -0.5901   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.0051   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -0.7627   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -0.3785   -0.0541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1383   -0.7537    1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.2739    1.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8137   -0.6288    2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -0.2512    3.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -1.3757    3.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424   -0.6219    0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6872   -0.1564    0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -0.1585   -0.8533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9506   -0.4400   -1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770   -0.8448   -1.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1540   -0.4117   -2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.3614   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    2.1381   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    3.5251   -0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    1.5249   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    2.2955   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.6239   -0.6257 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9306    1.5811    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -1.9303   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856   -2.7823    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -2.2557    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -3.0836    1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    1.2335    3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    1.1891    3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.6349    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    0.9934    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.3938   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -1.6768   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    0.7244   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044    0.8543    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -1.0792    4.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048   -1.7414    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3162   -0.3637    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760    0.9259   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5599   -1.1057   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334   -1.9295   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.2020   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.9158   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    3.9820   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    2.1901   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    3.3659   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    2.2029   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    2.3693    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -2.3394   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -3.8356   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -4.0674    1.5865 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 29  6  1  0
 27  8  1  0
 22 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  6
  9 40  1  0
 12 41  1  1
 14 42  1  1
 17 43  1  0
 18 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  1
 30 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  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  C   UNK     0      24.714 -28.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.714 -26.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.047 -25.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.381 -26.628   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      28.715 -25.858   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      30.048 -26.628   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.048 -28.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.715 -28.938   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.381 -28.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.047 -28.938   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      31.382 -28.938   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      31.382 -25.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.382 -24.318   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.716 -23.548   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.049 -24.318   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      35.383 -23.548   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      34.049 -25.858   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      35.383 -26.628   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      32.716 -26.628   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.047 -30.478   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.380 -25.858   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      35.383 -28.168   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.713 -25.858   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.379 -26.628   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.379 -28.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.713 -28.938   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.046 -28.168   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.046 -26.628   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.380 -28.938   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      20.713 -30.478   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      18.045 -28.938   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.045 -25.858   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.712 -26.628   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.045 -24.318   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    1    9   20                                                  
CONECT   11    7                                                            
CONECT   12    6   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   22                                                       
CONECT   19   12   17                                                       
CONECT   20   10                                                            
CONECT   21    2   28                                                       
CONECT   22   18                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   21   27   23                                                  
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   24   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0041659
HETATM    1  C1  UNL     1       6.805   0.972   2.647  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.826  -0.394   2.335  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.034  -0.908   1.313  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.219  -0.057   0.601  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.435  -0.566  -0.409  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.524   0.253  -1.237  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.294  -0.438  -1.351  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.057   0.158  -1.101  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.067  -0.590  -0.836  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.300  -0.005  -0.586  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.401  -0.763  -0.326  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.711  -0.378  -0.054  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.138  -0.754   1.213  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.381  -0.274   1.543  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.814  -0.629   2.902  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.924  -0.251   3.318  1.00  0.00           O  
HETATM   17  O6  UNL     1      -4.997  -1.376   3.716  1.00  0.00           O  
HETATM   18  C12 UNL     1      -6.442  -0.622   0.521  1.00  0.00           C  
HETATM   19  O7  UNL     1      -7.687  -0.156   0.876  1.00  0.00           O  
HETATM   20  C13 UNL     1      -6.000  -0.158  -0.853  1.00  0.00           C  
HETATM   21  O8  UNL     1      -6.951  -0.440  -1.806  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.677  -0.845  -1.132  1.00  0.00           C  
HETATM   23  O9  UNL     1      -4.154  -0.412  -2.357  1.00  0.00           O  
HETATM   24  C15 UNL     1      -1.350   1.361  -0.616  1.00  0.00           C  
HETATM   25  C16 UNL     1      -0.226   2.138  -0.882  1.00  0.00           C  
HETATM   26  O10 UNL     1      -0.265   3.525  -0.914  1.00  0.00           O  
HETATM   27  C17 UNL     1       0.981   1.525  -1.125  1.00  0.00           C  
HETATM   28  C18 UNL     1       2.220   2.296  -1.415  1.00  0.00           C  
HETATM   29  C19 UNL     1       3.335   1.624  -0.626  1.00  0.00           C  
HETATM   30  O11 UNL     1       2.931   1.581   0.693  1.00  0.00           O  
HETATM   31  C20 UNL     1       4.470  -1.930  -0.705  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.286  -2.782   0.006  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.065  -2.256   1.017  1.00  0.00           C  
HETATM   34  O12 UNL     1       6.912  -3.084   1.770  1.00  0.00           O  
HETATM   35  H1  UNL     1       5.884   1.233   3.214  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.683   1.189   3.291  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.886   1.635   1.763  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.186   0.993   0.822  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.014   0.394  -2.223  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.011  -1.677  -0.816  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.782   0.724  -0.071  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.304   0.854   1.520  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.676  -1.079   4.628  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.505  -1.741   0.455  1.00  0.00           H  
HETATM   45  H11 UNL     1      -8.316  -0.364   0.152  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.776   0.926  -0.769  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.560  -1.106  -2.433  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.833  -1.930  -1.128  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.797  -1.202  -2.838  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.252   1.916  -0.437  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.150   3.982  -0.737  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.483   2.190  -2.484  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.129   3.366  -1.179  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.267   2.203  -0.739  1.00  0.00           H  
HETATM   55  H21 UNL     1       2.367   2.369   0.933  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.859  -2.339  -1.497  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.332  -3.836  -0.201  1.00  0.00           H  
HETATM   58  H24 UNL     1       6.964  -4.067   1.587  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   31   31
CONECT    6    7   29   39
CONECT    7    8
CONECT    8    9    9   27
CONECT    9   10   40
CONECT   10   11   24   24
CONECT   11   12
CONECT   12   13   22   41
CONECT   13   14
CONECT   14   15   18   42
CONECT   15   16   16   17
CONECT   17   43
CONECT   18   19   20   44
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   26   27   27
CONECT   26   51
CONECT   27   28
CONECT   28   29   52   53
CONECT   29   30   54
CONECT   30   55
CONECT   31   32   56
CONECT   32   33   33   57
CONECT   33   34
CONECT   34   58
END

HMDB0041659
     RDKit          3D
3'-O-Methylepicatechin 7-O-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.8048    0.9721    2.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -0.3935    2.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337   -0.9078    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   -0.0567    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -0.5663   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    0.2528   -1.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2941   -0.4383   -1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.1580   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -0.5901   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -0.0051   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -0.7627   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -0.3785   -0.0541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1383   -0.7537    1.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -0.2739    1.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8137   -0.6288    2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -0.2512    3.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -1.3757    3.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424   -0.6219    0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6872   -0.1564    0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -0.1585   -0.8533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9506   -0.4400   -1.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770   -0.8448   -1.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1540   -0.4117   -2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.3614   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    2.1381   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    3.5251   -0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    1.5249   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    2.2955   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.6239   -0.6257 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9306    1.5811    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -1.9303   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856   -2.7823    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -2.2557    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -3.0836    1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842    1.2335    3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    1.1891    3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.6349    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    0.9934    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.3938   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -1.6768   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    0.7244   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044    0.8543    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -1.0792    4.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048   -1.7414    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3162   -0.3637    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760    0.9259   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5599   -1.1057   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334   -1.9295   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.2020   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.9158   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    3.9820   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    2.1901   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    3.3659   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    2.2029   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    2.3693    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -2.3394   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -3.8356   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -4.0674    1.5865 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 29  6  1  0
 27  8  1  0
 22 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  6
  9 40  1  0
 12 41  1  1
 14 42  1  1
 17 43  1  0
 18 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  1
 30 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-{[(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
3'-O-Methyl-(-)-epicatechin 7-O-glucuronide	HMDB
3'-O-Methyl-(-)-epicatechin 7-glucuronide	HMDB
3'-O-Methyl-(−)-epicatechin-7-O-beta-D-glucuronide	HMDB
3'-O-Methyl-(−)-epicatechin-7-O-beta-glucuronide	HMDB
3'-O-Methyl-(−)-epicatechin-7-O-β-D-glucuronide	HMDB
3'-O-Methyl-(−)-epicatechin-7-O-β-glucuronide	HMDB
3'-O-Methyl-(−)-epicatechin-7-beta-D-glucuronide	HMDB
3'-O-Methyl-(−)-epicatechin-7-β-D-glucuronide	HMDB
3'-O-Methylepicatechin 7-glucuronide	HMDB
3ME7g	HMDB
3’-O-methyl-(-)-epicatechin 7-O-glucuronide	HMDB
3’-O-methyl-(-)-epicatechin 7-glucuronide	HMDB
3’-O-methyl-(−)-epicatechin-7-O-β-D-glucuronide	HMDB
3’-O-methyl-(−)-epicatechin-7-O-β-glucuronide	HMDB
3’-O-methyl-(−)-epicatechin-7-β-D-glucuronide	HMDB
3’-O-methylepicatechin 7-O-glucuronide	HMDB
3’-O-methylepicatechin 7-glucuronide	HMDB
3'-O-Methylepicatechin 7-O-glucuronide	HMDB

Chemical Formula

C₂₂H₂₄O₁₂

Average Molecular Weight

480.4188

Monoisotopic Molecular Weight

480.126776232

IUPAC Name

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

Traditional Name

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

CAS Registry Number

603133-94-4

SMILES

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

InChI Identifier

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

InChI Key

MZJSKSYVZZIYPF-ZRRVXMDUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Benzoic acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041659)

Organ

Liver (HMDB: HMDB0041659)
Kidney (HMDB: HMDB0041659)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041659)

Cellular substructure

Extracellular (HMDB: HMDB0041659)
Cytoplasm (HMDB: HMDB0041659)

Source

Endogenous

Endogenous (HMDB: HMDB0041659)

Plant

Plant (HMDB: HMDB0041659)

Exogenous

Food

Food (HMDB: HMDB0041659)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041659)

Tea

Tea products (HMDB: HMDB0041659)

Nut

Nuts (HMDB: HMDB0041659)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041659)

Fruit

Berries (HMDB: HMDB0041659)

Pome

Apple (HMDB: HMDB0041659)

Exogenous (HMDB: HMDB0041659)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041659)

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	2.28 g/L	ALOGPS
logP	0.27	ALOGPS
logP	-0.0068	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.49 m³·mol⁻¹	ChemAxon
Polarizability	45.69 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]+	211.704	31661259
DarkChem	[M-H]-	209.618	31661259
DeepCCS	[M+H]+	197.931	30932474
DeepCCS	[M-H]-	196.106	30932474
DeepCCS	[M-2H]-	229.499	30932474
DeepCCS	[M+Na]+	203.537	30932474
AllCCS	[M+H]+	210.7	32859911
AllCCS	[M+H-H2O]+	208.6	32859911
AllCCS	[M+NH4]+	212.7	32859911
AllCCS	[M+Na]+	213.2	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	208.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methylepicatechin 7-O-glucuronide	COC1=C(O)C=CC(=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2	5580.3	Standard polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide	COC1=C(O)C=CC(=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2	4051.5	Standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide	COC1=C(O)C=CC(=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2	4409.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #1	COC1=CC([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)=CC=C1O[Si](C)(C)C	4102.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #2	COC1=CC([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)=CC=C1O	4067.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #3	COC1=CC([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)=CC=C1O	4072.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #4	COC1=CC([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)=CC=C1O	4085.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #5	COC1=CC([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)=CC=C1O	4068.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #6	COC1=CC([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)=CC=C1O	4082.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #7	COC1=CC([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)=CC=C1O	4078.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #1	COC1=CC([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)=CC=C1O[Si](C)(C)C	3987.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #10	COC1=CC([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)=CC=C1O	3933.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #11	COC1=CC([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)=CC=C1O	3949.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #12	COC1=CC([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)=CC=C1O	3991.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #13	COC1=CC([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)=CC=C1O	3973.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #14	COC1=CC([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)=CC=C1O	3952.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #15	COC1=CC([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)=CC=C1O	3971.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #16	COC1=CC([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)=CC=C1O	3977.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #17	COC1=CC([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)=CC=C1O	3956.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #18	COC1=CC([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)=CC=C1O	3971.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #19	COC1=CC([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)=CC=C1O	3935.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #2	COC1=CC([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)=CC=C1O[Si](C)(C)C	3979.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #20	COC1=CC([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)=CC=C1O	3947.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #21	COC1=CC([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)=CC=C1O	3961.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #3	COC1=CC([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)=CC=C1O[Si](C)(C)C	3951.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #4	COC1=CC([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)=CC=C1O[Si](C)(C)C	3977.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #5	COC1=CC([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)=CC=C1O[Si](C)(C)C	3992.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #6	COC1=CC([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)=CC=C1O[Si](C)(C)C	3982.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #7	COC1=CC([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)=CC=C1O	3943.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #8	COC1=CC([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)=CC=C1O	3942.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #9	COC1=CC([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)=CC=C1O	3910.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #1	COC1=CC([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)=CC=C1O[Si](C)(C)C	3921.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #10	COC1=CC([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)=CC=C1O[Si](C)(C)C	3891.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #11	COC1=CC([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)=CC=C1O[Si](C)(C)C	3907.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #12	COC1=CC([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)=CC=C1O[Si](C)(C)C	3862.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #13	COC1=CC([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)=CC=C1O[Si](C)(C)C	3925.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #14	COC1=CC([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)=CC=C1O[Si](C)(C)C	3891.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #15	COC1=CC([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)=CC=C1O[Si](C)(C)C	3905.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #16	COC1=CC([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)=CC=C1O	3868.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #17	COC1=CC([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)=CC=C1O	3831.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #18	COC1=CC([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)=CC=C1O	3866.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #19	COC1=CC([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)=CC=C1O	3880.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #2	COC1=CC([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)=CC=C1O[Si](C)(C)C	3883.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #20	COC1=CC([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)=CC=C1O	3851.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #21	COC1=CC([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)=CC=C1O	3866.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #22	COC1=CC([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)=CC=C1O	3888.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #23	COC1=CC([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)=CC=C1O	3844.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #24	COC1=CC([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)=CC=C1O	3876.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #25	COC1=CC([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)=CC=C1O	3883.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #26	COC1=CC([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)=CC=C1O	3938.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #27	COC1=CC([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)=CC=C1O	3904.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #28	COC1=CC([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)=CC=C1O	3930.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #29	COC1=CC([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)=CC=C1O	3901.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #3	COC1=CC([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)=CC=C1O[Si](C)(C)C	3912.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #30	COC1=CC([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)=CC=C1O	3914.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #31	COC1=CC([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)=CC=C1O	3900.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #32	COC1=CC([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)=CC=C1O	3877.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #33	COC1=CC([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)=CC=C1O	3908.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #34	COC1=CC([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)=CC=C1O	3875.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #35	COC1=CC([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)=CC=C1O	3873.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #4	COC1=CC([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)=CC=C1O[Si](C)(C)C	3931.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #5	COC1=CC([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)=CC=C1O[Si](C)(C)C	3884.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #6	COC1=CC([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)=CC=C1O[Si](C)(C)C	3894.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #7	COC1=CC([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)=CC=C1O[Si](C)(C)C	3915.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #8	COC1=CC([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)=CC=C1O[Si](C)(C)C	3930.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #9	COC1=CC([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)=CC=C1O[Si](C)(C)C	3893.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #1	COC1=CC([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)=CC=C1O[Si](C)(C)C	3856.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #10	COC1=CC([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)=CC=C1O[Si](C)(C)C	3865.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #11	COC1=CC([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)=CC=C1O[Si](C)(C)C	3866.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #12	COC1=CC([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)=CC=C1O[Si](C)(C)C	3880.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #13	COC1=CC([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)=CC=C1O[Si](C)(C)C	3835.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #14	COC1=CC([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)=CC=C1O[Si](C)(C)C	3889.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #15	COC1=CC([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)=CC=C1O[Si](C)(C)C	3848.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #16	COC1=CC([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)=CC=C1O[Si](C)(C)C	3876.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #17	COC1=CC([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)=CC=C1O[Si](C)(C)C	3876.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #18	COC1=CC([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)=CC=C1O[Si](C)(C)C	3830.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #19	COC1=CC([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)=CC=C1O[Si](C)(C)C	3861.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #2	COC1=CC([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)=CC=C1O[Si](C)(C)C	3885.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #20	COC1=CC([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)=CC=C1O[Si](C)(C)C	3869.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #21	COC1=CC([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)=CC=C1O	3829.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #22	COC1=CC([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)=CC=C1O	3860.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #23	COC1=CC([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)=CC=C1O	3853.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #24	COC1=CC([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)=CC=C1O	3829.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #25	COC1=CC([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)=CC=C1O	3844.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #26	COC1=CC([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)=CC=C1O	3855.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #27	COC1=CC([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)=CC=C1O	3832.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #28	COC1=CC([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)=CC=C1O	3840.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #29	COC1=CC([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)=CC=C1O	3853.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #3	COC1=CC([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)=CC=C1O[Si](C)(C)C	3901.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #30	COC1=CC([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)=CC=C1O	3837.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #31	COC1=CC([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)=CC=C1O	3872.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #32	COC1=CC([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)=CC=C1O	3905.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #33	COC1=CC([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)=CC=C1O	3870.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #34	COC1=CC([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)=CC=C1O	3878.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #35	COC1=CC([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)=CC=C1O	3882.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #4	COC1=CC([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)=CC=C1O[Si](C)(C)C	3841.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #5	COC1=CC([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)=CC=C1O[Si](C)(C)C	3858.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #6	COC1=CC([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)=CC=C1O[Si](C)(C)C	3883.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #7	COC1=CC([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)=CC=C1O[Si](C)(C)C	3829.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #8	COC1=CC([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)=CC=C1O[Si](C)(C)C	3898.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #9	COC1=CC([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)=CC=C1O[Si](C)(C)C	3841.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #1	COC1=CC([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)=CC=C1O[Si](C)(C)C	3892.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #10	COC1=CC([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)=CC=C1O[Si](C)(C)C	3851.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #11	COC1=CC([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)=CC=C1O[Si](C)(C)C	3877.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #12	COC1=CC([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)=CC=C1O[Si](C)(C)C	3861.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #13	COC1=CC([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)=CC=C1O[Si](C)(C)C	3845.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #14	COC1=CC([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)=CC=C1O[Si](C)(C)C	3854.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #15	COC1=CC([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)=CC=C1O[Si](C)(C)C	3838.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #16	COC1=CC([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)=CC=C1O	3865.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #17	COC1=CC([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)=CC=C1O	3841.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #18	COC1=CC([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)=CC=C1O	3871.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #19	COC1=CC([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)=CC=C1O	3837.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #2	COC1=CC([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)=CC=C1O[Si](C)(C)C	3862.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #20	COC1=CC([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)=CC=C1O	3846.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #21	COC1=CC([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)=CC=C1O	3877.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #3	COC1=CC([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)=CC=C1O[Si](C)(C)C	3846.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #4	COC1=CC([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)=CC=C1O[Si](C)(C)C	3888.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #5	COC1=CC([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)=CC=C1O[Si](C)(C)C	3871.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #6	COC1=CC([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)=CC=C1O[Si](C)(C)C	3852.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #7	COC1=CC([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)=CC=C1O[Si](C)(C)C	3862.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #8	COC1=CC([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)=CC=C1O[Si](C)(C)C	3848.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #9	COC1=CC([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)=CC=C1O[Si](C)(C)C	3837.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #1	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4374.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #2	COC1=CC([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)=CC=C1O	4313.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #3	COC1=CC([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)=CC=C1O	4360.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #4	COC1=CC([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)=CC=C1O	4339.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #5	COC1=CC([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)=CC=C1O	4332.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #6	COC1=CC([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)=CC=C1O	4344.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #7	COC1=CC([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)=CC=C1O	4364.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #1	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4506.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #10	COC1=CC([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)=CC=C1O	4421.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #11	COC1=CC([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)=CC=C1O	4446.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #12	COC1=CC([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)=CC=C1O	4496.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #13	COC1=CC([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)=CC=C1O	4484.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #14	COC1=CC([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)=CC=C1O	4480.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #15	COC1=CC([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)=CC=C1O	4493.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #16	COC1=CC([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)=CC=C1O	4484.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #17	COC1=CC([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)=CC=C1O	4436.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #18	COC1=CC([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)=CC=C1O	4453.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #19	COC1=CC([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)=CC=C1O	4457.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #2	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4476.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #20	COC1=CC([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)=CC=C1O	4442.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #21	COC1=CC([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)=CC=C1O	4484.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #3	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4462.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #4	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4487.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #5	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4506.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #6	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4450.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #7	COC1=CC([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)=CC=C1O	4445.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #8	COC1=CC([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)=CC=C1O	4408.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #9	COC1=CC([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)=CC=C1O	4401.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #1	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4624.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #10	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4588.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #11	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4632.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #12	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4553.9	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #13	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4648.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #14	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4568.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #15	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4621.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #16	COC1=CC([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)=CC=C1O	4559.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #17	COC1=CC([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)=CC=C1O	4544.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #18	COC1=CC([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)=CC=C1O	4561.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #19	COC1=CC([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)=CC=C1O	4598.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #2	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4600.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #20	COC1=CC([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)=CC=C1O	4523.5	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #21	COC1=CC([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)=CC=C1O	4548.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #22	COC1=CC([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)=CC=C1O	4585.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #23	COC1=CC([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)=CC=C1O	4526.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #24	COC1=CC([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)=CC=C1O	4591.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #25	COC1=CC([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)=CC=C1O	4598.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #26	COC1=CC([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)=CC=C1O	4632.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #27	COC1=CC([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)=CC=C1O	4612.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #28	COC1=CC([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)=CC=C1O	4636.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #29	COC1=CC([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)=CC=C1O	4593.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #3	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4624.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #30	COC1=CC([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)=CC=C1O	4616.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #31	COC1=CC([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)=CC=C1O	4600.8	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #32	COC1=CC([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)=CC=C1O	4562.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #33	COC1=CC([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)=CC=C1O	4614.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #34	COC1=CC([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)=CC=C1O	4554.3	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #35	COC1=CC([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)=CC=C1O	4565.6	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #4	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4656.0	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #5	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4592.4	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #6	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4585.7	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #7	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4603.2	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #8	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4644.1	Semi standard non polar	33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #9	COC1=CC([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)=CC=C1O[Si](C)(C)C(C)(C)C	4565.6	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 - 3'-O-Methylepicatechin 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-9208500000-f5f41649d075569db92e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4211129000-bd9c4db314a9c0963f7a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-O-Methylepicatechin 7-O-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 - 3'-O-Methylepicatechin 7-O-glucuronide 10V, Positive-QTOF	splash10-0bu9-0366900000-77914a82faf07ed8d187	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 20V, Positive-QTOF	splash10-052r-0974100000-79314cb0f412b503e235	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 40V, Positive-QTOF	splash10-00di-0910000000-273e45aba39094771bee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 10V, Negative-QTOF	splash10-0fbi-1214900000-db478eb381df9f30ea48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 20V, Negative-QTOF	splash10-0uy0-3948700000-184343518b3023bb2c6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 40V, Negative-QTOF	splash10-0udi-4954000000-068d5d382e124958df6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 10V, Positive-QTOF	splash10-001i-0012900000-9d2a9b58bf6c8e308a20	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 20V, Positive-QTOF	splash10-0bu9-0529500000-fae8c6ed29feb07c6d9a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 40V, Positive-QTOF	splash10-0gwr-2729200000-ebc256e4a89a12695d2e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 10V, Negative-QTOF	splash10-004i-0501900000-4e84bc02188ebacb5cd0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 20V, Negative-QTOF	splash10-0ufr-6659800000-856b22afbf3394a5009b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 40V, Negative-QTOF	splash10-056r-5456900000-1b894f523caefebb5aa3	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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	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

FDB029815

KNApSAcK ID

Not Available

Chemspider ID

30777591

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101190386

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 ]
Rodriguez-Mateos A, Toro-Funes N, Cifuentes-Gomez T, Cortese-Krott M, Heiss C, Spencer JP: Uptake and metabolism of (-)-epicatechin in endothelial cells. Arch Biochem Biophys. 2014 Oct 1;559:17-23. doi: 10.1016/j.abb.2014.03.014. Epub 2014 Apr 6. [PubMed:24717599 ]

Showing metabocard for 3'-O-Methylepicatechin 7-O-glucuronide (HMDB0041659)

MOL for HMDB0041659 (3'-O-Methylepicatechin 7-O-glucuronide)

3D MOL for HMDB0041659 (3'-O-Methylepicatechin 7-O-glucuronide)

3D SDF for HMDB0041659 (3'-O-Methylepicatechin 7-O-glucuronide)

3D-SDF for HMDB0041659 (3'-O-Methylepicatechin 7-O-glucuronide)

PDB for HMDB0041659 (3'-O-Methylepicatechin 7-O-glucuronide)

3D PDB for HMDB0041659 (3'-O-Methylepicatechin 7-O-glucuronide)

SMILES for HMDB0041659 (3'-O-Methylepicatechin 7-O-glucuronide)

INCHI for HMDB0041659 (3'-O-Methylepicatechin 7-O-glucuronide)

Structure for HMDB0041659 (3'-O-Methylepicatechin 7-O-glucuronide)

3D Structure for HMDB0041659 (3'-O-Methylepicatechin 7-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra