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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:34:39 UTC
Update Date2022-03-07 02:57:07 UTC
HMDB IDHMDB0041659
Secondary Accession Numbers
  • HMDB41659
Metabolite Identification
Common Name3'-O-Methylepicatechin 7-O-glucuronide
Description3'-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
Data?1573681766
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  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
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   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
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    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
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 32 34  2  0  0  0  0
M  END
Download

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

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
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   -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
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    5.8842    1.2335    3.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.8590   -2.3394   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 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
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 17 43  1  0
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 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
Download

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


  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
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  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
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  9 10  1  0  0  0  0
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 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

$$$$
Download

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

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
Download

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

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
Download

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

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

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(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-carboxylateHMDB
3'-O-Methyl-(-)-epicatechin 7-O-glucuronideHMDB
3'-O-Methyl-(-)-epicatechin 7-glucuronideHMDB
3'-O-Methyl-(−)-epicatechin-7-O-beta-D-glucuronideHMDB
3'-O-Methyl-(−)-epicatechin-7-O-beta-glucuronideHMDB
3'-O-Methyl-(−)-epicatechin-7-O-β-D-glucuronideHMDB
3'-O-Methyl-(−)-epicatechin-7-O-β-glucuronideHMDB
3'-O-Methyl-(−)-epicatechin-7-beta-D-glucuronideHMDB
3'-O-Methyl-(−)-epicatechin-7-β-D-glucuronideHMDB
3'-O-Methylepicatechin 7-glucuronideHMDB
3ME7gHMDB
3’-O-methyl-(-)-epicatechin 7-O-glucuronideHMDB
3’-O-methyl-(-)-epicatechin 7-glucuronideHMDB
3’-O-methyl-(−)-epicatechin-7-O-β-D-glucuronideHMDB
3’-O-methyl-(−)-epicatechin-7-O-β-glucuronideHMDB
3’-O-methyl-(−)-epicatechin-7-β-D-glucuronideHMDB
3’-O-methylepicatechin 7-O-glucuronideHMDB
3’-O-methylepicatechin 7-glucuronideHMDB
3'-O-Methylepicatechin 7-O-glucuronideHMDB
Chemical FormulaC22H24O12
Average Molecular Weight480.4188
Monoisotopic Molecular Weight480.126776232
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 Number603133-94-4
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 KeyMZJSKSYVZZIYPF-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGallic 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.28 g/LALOGPS
logP0.27ALOGPS
logP-0.0068ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area195.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110.49 m³·mol⁻¹ChemAxon
Polarizability45.69 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+211.70431661259
DarkChem[M-H]-209.61831661259
DeepCCS[M+H]+197.93130932474
DeepCCS[M-H]-196.10630932474
DeepCCS[M-2H]-229.49930932474
DeepCCS[M+Na]+203.53730932474
AllCCS[M+H]+210.732859911
AllCCS[M+H-H2O]+208.632859911
AllCCS[M+NH4]+212.732859911
AllCCS[M+Na]+213.232859911
AllCCS[M-H]-206.332859911
AllCCS[M+Na-2H]-207.232859911
AllCCS[M+HCOO]-208.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3'-O-Methylepicatechin 7-O-glucuronideCOC1=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)=C25580.3Standard polar33892256
3'-O-Methylepicatechin 7-O-glucuronideCOC1=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)=C24051.5Standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronideCOC1=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)=C24409.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #1COC1=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)C4102.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #2COC1=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=C1O4067.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #3COC1=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=C1O4072.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #4COC1=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=C1O4085.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #5COC1=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=C1O4068.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #6COC1=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=C1O4082.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TMS,isomer #7COC1=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=C1O4078.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #1COC1=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)C3987.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #10COC1=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=C1O3933.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #11COC1=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=C1O3949.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #12COC1=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=C1O3991.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #13COC1=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=C1O3973.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #14COC1=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=C1O3952.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #15COC1=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=C1O3971.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #16COC1=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=C1O3977.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #17COC1=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=C1O3956.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #18COC1=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=C1O3971.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #19COC1=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=C1O3935.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #2COC1=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)C3979.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #20COC1=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=C1O3947.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #21COC1=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=C1O3961.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #3COC1=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)C3951.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #4COC1=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)C3977.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #5COC1=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)C3992.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #6COC1=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)C3982.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #7COC1=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=C1O3943.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #8COC1=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=C1O3942.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TMS,isomer #9COC1=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=C1O3910.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #1COC1=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)C3921.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #10COC1=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)C3891.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #11COC1=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)C3907.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #12COC1=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)C3862.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #13COC1=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)C3925.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #14COC1=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)C3891.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #15COC1=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)C3905.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #16COC1=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=C1O3868.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #17COC1=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=C1O3831.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #18COC1=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=C1O3866.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #19COC1=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=C1O3880.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #2COC1=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)C3883.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #20COC1=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=C1O3851.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #21COC1=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=C1O3866.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #22COC1=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=C1O3888.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #23COC1=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=C1O3844.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #24COC1=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=C1O3876.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #25COC1=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=C1O3883.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #26COC1=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=C1O3938.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #27COC1=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=C1O3904.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #28COC1=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=C1O3930.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #29COC1=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=C1O3901.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #3COC1=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)C3912.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #30COC1=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=C1O3914.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #31COC1=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=C1O3900.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #32COC1=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=C1O3877.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #33COC1=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=C1O3908.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #34COC1=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=C1O3875.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #35COC1=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=C1O3873.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #4COC1=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)C3931.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #5COC1=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)C3884.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #6COC1=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)C3894.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #7COC1=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)C3915.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #8COC1=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)C3930.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TMS,isomer #9COC1=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)C3893.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #1COC1=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)C3856.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #10COC1=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)C3865.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #11COC1=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)C3866.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #12COC1=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)C3880.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #13COC1=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)C3835.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #14COC1=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)C3889.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #15COC1=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)C3848.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #16COC1=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)C3876.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #17COC1=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)C3876.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #18COC1=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)C3830.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #19COC1=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)C3861.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #2COC1=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)C3885.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #20COC1=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)C3869.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #21COC1=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=C1O3829.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #22COC1=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=C1O3860.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #23COC1=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=C1O3853.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #24COC1=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=C1O3829.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #25COC1=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=C1O3844.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #26COC1=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=C1O3855.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #27COC1=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=C1O3832.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #28COC1=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=C1O3840.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #29COC1=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=C1O3853.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #3COC1=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)C3901.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #30COC1=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=C1O3837.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #31COC1=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=C1O3872.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #32COC1=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=C1O3905.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #33COC1=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=C1O3870.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #34COC1=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=C1O3878.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #35COC1=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=C1O3882.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #4COC1=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)C3841.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #5COC1=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)C3858.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #6COC1=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)C3883.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #7COC1=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)C3829.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #8COC1=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)C3898.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,4TMS,isomer #9COC1=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)C3841.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #1COC1=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)C3892.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #10COC1=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)C3851.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #11COC1=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)C3877.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #12COC1=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)C3861.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #13COC1=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)C3845.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #14COC1=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)C3854.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #15COC1=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)C3838.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #16COC1=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=C1O3865.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #17COC1=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=C1O3841.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #18COC1=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=C1O3871.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #19COC1=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=C1O3837.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #2COC1=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)C3862.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #20COC1=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=C1O3846.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #21COC1=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=C1O3877.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #3COC1=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)C3846.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #4COC1=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)C3888.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #5COC1=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)C3871.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #6COC1=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)C3852.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #7COC1=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)C3862.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #8COC1=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)C3848.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,5TMS,isomer #9COC1=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)C3837.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #1COC1=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)C4374.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #2COC1=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=C1O4313.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #3COC1=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=C1O4360.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #4COC1=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=C1O4339.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #5COC1=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=C1O4332.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #6COC1=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=C1O4344.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,1TBDMS,isomer #7COC1=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=C1O4364.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #1COC1=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)C4506.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #10COC1=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=C1O4421.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #11COC1=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=C1O4446.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #12COC1=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=C1O4496.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #13COC1=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=C1O4484.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #14COC1=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=C1O4480.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #15COC1=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=C1O4493.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #16COC1=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=C1O4484.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #17COC1=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=C1O4436.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #18COC1=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=C1O4453.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #19COC1=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=C1O4457.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #2COC1=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)C4476.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #20COC1=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=C1O4442.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #21COC1=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=C1O4484.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #3COC1=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)C4462.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #4COC1=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)C4487.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #5COC1=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)C4506.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #6COC1=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)C4450.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #7COC1=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=C1O4445.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #8COC1=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=C1O4408.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,2TBDMS,isomer #9COC1=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=C1O4401.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #1COC1=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)C4624.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #10COC1=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)C4588.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #11COC1=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)C4632.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #12COC1=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)C4553.9Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #13COC1=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)C4648.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #14COC1=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)C4568.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #15COC1=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)C4621.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #16COC1=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=C1O4559.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #17COC1=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=C1O4544.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #18COC1=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=C1O4561.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #19COC1=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=C1O4598.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #2COC1=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)C4600.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #20COC1=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=C1O4523.5Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #21COC1=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=C1O4548.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #22COC1=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=C1O4585.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #23COC1=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=C1O4526.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #24COC1=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=C1O4591.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #25COC1=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=C1O4598.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #26COC1=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=C1O4632.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #27COC1=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=C1O4612.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #28COC1=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=C1O4636.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #29COC1=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=C1O4593.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #3COC1=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)C4624.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #30COC1=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=C1O4616.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #31COC1=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=C1O4600.8Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #32COC1=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=C1O4562.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #33COC1=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=C1O4614.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #34COC1=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=C1O4554.3Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #35COC1=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=C1O4565.6Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #4COC1=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)C4656.0Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #5COC1=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)C4592.4Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #6COC1=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)C4585.7Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #7COC1=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)C4603.2Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #8COC1=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)C4644.1Semi standard non polar33892256
3'-O-Methylepicatechin 7-O-glucuronide,3TBDMS,isomer #9COC1=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)C4565.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i0-9208500000-f5f41649d075569db92e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-001i-4211129000-bd9c4db314a9c0963f7a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 10V, Positive-QTOFsplash10-0bu9-0366900000-77914a82faf07ed8d1872017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 20V, Positive-QTOFsplash10-052r-0974100000-79314cb0f412b503e2352017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 40V, Positive-QTOFsplash10-00di-0910000000-273e45aba39094771bee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 10V, Negative-QTOFsplash10-0fbi-1214900000-db478eb381df9f30ea482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 20V, Negative-QTOFsplash10-0uy0-3948700000-184343518b3023bb2c6e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 40V, Negative-QTOFsplash10-0udi-4954000000-068d5d382e124958df6f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 10V, Positive-QTOFsplash10-001i-0012900000-9d2a9b58bf6c8e308a202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 20V, Positive-QTOFsplash10-0bu9-0529500000-fae8c6ed29feb07c6d9a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 40V, Positive-QTOFsplash10-0gwr-2729200000-ebc256e4a89a12695d2e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 10V, Negative-QTOFsplash10-004i-0501900000-4e84bc02188ebacb5cd02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 20V, Negative-QTOFsplash10-0ufr-6659800000-856b22afbf3394a5009b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-O-Methylepicatechin 7-O-glucuronide 40V, Negative-QTOFsplash10-056r-5456900000-1b894f523caefebb5aa32021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029815
KNApSAcK IDNot Available
Chemspider ID30777591
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101190386
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]