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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:35:35 UTC

Update Date

2022-03-07 02:57:07 UTC

HMDB ID

HMDB0041674

Secondary Accession Numbers

HMDB41674

Metabolite Identification

Common Name

4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide

Description

4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review a small amount of articles have been published on 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide.

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
   19.6698  -13.0275    0.0000 C   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
   18.2408  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -16.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9553  -16.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6698  -16.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6698  -15.5026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9553  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3843  -15.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3843  -16.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -17.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264  -16.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264  -17.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -16.3276    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
 16 21  1  0  0  0  0
  2 22  1  0  0  0  0
 28 18  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

HMDB0041674
     RDKit          3D
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.4854   -2.0568    2.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.4241    1.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -1.2874    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -1.7918    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -1.6801    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -1.0779    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -1.0021   -0.2091 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3397    0.2756   -0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    0.9830   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    2.3527   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    3.0519   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    4.4089   -0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591    2.4020    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6773    1.0213    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    0.3588    1.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    0.3497    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -1.1161    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -1.3483    0.9004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8267   -0.5249    2.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.5856   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.6751   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588   -0.1627   -0.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -0.0544   -0.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7819   -0.6735   -1.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.7631   -1.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8867   -1.6890   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -2.3436   -3.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2268   -1.8714   -2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    0.6408   -1.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0795    0.5712   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    1.4377   -0.4366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4969    2.7446   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    1.4268   -0.7769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7819    2.0562    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -3.0955    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -1.5628    3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -2.1620    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.2768    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -2.0952    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -1.7382   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.8333   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    4.9864   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745    2.8752    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667    0.8403    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -1.6813   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.4674    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -2.4186    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019   -0.7835    2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -0.1090   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -0.4787    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664   -1.0808   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960   -2.2400   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    1.1183   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122    0.5705   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.9096    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    3.0241   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.8698   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    2.2088   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21  3  1  0
 33 23  1  0
 18  7  1  0
 16  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  6
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 19 48  1  0
 20 49  1  0
 23 50  1  1
 25 51  1  1
 28 52  1  0
 29 53  1  6
 30 54  1  0
 31 55  1  1
 32 56  1  0
 33 57  1  6
 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
   19.6698  -13.0275    0.0000 C   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
   18.2408  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -16.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9553  -16.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6698  -16.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6698  -15.5026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9553  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3843  -15.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3843  -16.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -17.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264  -16.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264  -17.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -16.3276    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
 16 21  1  0  0  0  0
  2 22  1  0  0  0  0
 28 18  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>
HMDB0041674

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-31-13-3-2-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)4-15(13)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1

> <INCHI_KEY>
PSOMCIRLFFROES-FDRKUGEKSA-N

> <FORMULA>
C22H24O12

> <MOLECULAR_WEIGHT>
480.4188

> <EXACT_MASS>
480.126776232

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.165329068260895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.006792484000000126

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.431828258715061

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.083256266229085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.291121811724601

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
110.49379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041674
     RDKit          3D
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.4854   -2.0568    2.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.4241    1.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -1.2874    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -1.7918    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -1.6801    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -1.0779    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -1.0021   -0.2091 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3397    0.2756   -0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    0.9830   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    2.3527   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    3.0519   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    4.4089   -0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591    2.4020    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6773    1.0213    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    0.3588    1.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    0.3497    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -1.1161    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -1.3483    0.9004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8267   -0.5249    2.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.5856   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.6751   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588   -0.1627   -0.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -0.0544   -0.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7819   -0.6735   -1.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.7631   -1.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8867   -1.6890   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -2.3436   -3.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2268   -1.8714   -2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    0.6408   -1.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0795    0.5712   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    1.4377   -0.4366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4969    2.7446   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    1.4268   -0.7769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7819    2.0562    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -3.0955    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -1.5628    3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -2.1620    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.2768    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -2.0952    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -1.7382   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.8333   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    4.9864   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745    2.8752    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667    0.8403    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -1.6813   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.4674    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -2.4186    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019   -0.7835    2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -0.1090   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -0.4787    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664   -1.0808   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960   -2.2400   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    1.1183   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122    0.5705   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.9096    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    3.0241   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.8698   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    2.2088   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21  3  1  0
 33 23  1  0
 18  7  1  0
 16  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  6
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 19 48  1  0
 20 49  1  0
 23 50  1  1
 25 51  1  1
 28 52  1  0
 29 53  1  6
 30 54  1  0
 31 55  1  1
 32 56  1  0
 33 57  1  6
 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  C   UNK     0      36.717 -24.318   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      23.380 -25.858   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.049 -28.938   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      34.049 -30.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.383 -31.248   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.717 -30.478   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.717 -28.938   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.383 -28.168   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      38.051 -28.168   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      38.051 -31.248   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      35.383 -32.788   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      32.716 -31.248   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      32.716 -32.788   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      31.382 -30.478   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   22                                                  
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   21                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17   28                                                       
CONECT   19   12   17                                                       
CONECT   20   10                                                            
CONECT   21   16                                                            
CONECT   22    2                                                            
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   18   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    HMDB0041674
HETATM    1  C1  UNL     1      -2.485  -2.057   2.895  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.291  -1.424   1.652  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.012  -1.287   1.134  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.042  -1.792   1.882  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.319  -1.680   1.412  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.605  -1.078   0.208  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.013  -1.002  -0.209  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.340   0.276  -0.771  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.470   0.983  -0.390  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.588   2.353  -0.589  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.708   3.052  -0.211  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.792   4.409  -0.423  1.00  0.00           O  
HETATM   13  C10 UNL     1       6.759   2.402   0.385  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.677   1.021   0.602  1.00  0.00           C  
HETATM   15  O4  UNL     1       7.748   0.359   1.209  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.535   0.350   0.209  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.421  -1.116   0.428  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.981  -1.348   0.900  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.827  -0.525   2.010  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.566  -0.586  -0.520  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.770  -0.675  -0.081  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.759  -0.163  -0.858  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.107  -0.054  -0.794  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.782  -0.673  -1.866  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.119  -0.763  -1.487  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.887  -1.689  -2.327  1.00  0.00           C  
HETATM   27  O8  UNL     1      -5.406  -2.344  -3.296  1.00  0.00           O  
HETATM   28  O9  UNL     1      -7.227  -1.871  -2.058  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.729   0.641  -1.521  1.00  0.00           C  
HETATM   30  O10 UNL     1      -7.080   0.571  -1.223  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.008   1.438  -0.437  1.00  0.00           C  
HETATM   32  O11 UNL     1      -5.497   2.745  -0.403  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.540   1.427  -0.777  1.00  0.00           C  
HETATM   34  O12 UNL     1      -2.782   2.056   0.184  1.00  0.00           O  
HETATM   35  H1  UNL     1      -2.055  -3.096   2.830  1.00  0.00           H  
HETATM   36  H2  UNL     1      -1.943  -1.563   3.726  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.550  -2.162   3.153  1.00  0.00           H  
HETATM   38  H4  UNL     1      -0.161  -2.277   2.846  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.136  -2.095   2.031  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.167  -1.738  -1.024  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.730   2.833  -1.066  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.103   4.986  -0.841  1.00  0.00           H  
HETATM   43  H9  UNL     1       7.674   2.875   0.712  1.00  0.00           H  
HETATM   44  H10 UNL     1       8.567   0.840   1.491  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.523  -1.681  -0.514  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.135  -1.467   1.199  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.937  -2.419   1.171  1.00  0.00           H  
HETATM   48  H14 UNL     1       4.502  -0.784   2.679  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.767  -0.109  -1.468  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.564  -0.479   0.111  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.166  -1.081  -0.407  1.00  0.00           H  
HETATM   52  H18 UNL     1      -7.596  -2.240  -1.202  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.516   1.118  -2.482  1.00  0.00           H  
HETATM   54  H20 UNL     1      -7.612   0.571  -2.060  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.149   0.910   0.525  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.567   3.024  -1.368  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.404   1.870  -1.789  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.867   2.209  -0.200  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   20
CONECT    7    8   18   40
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   41
CONECT   11   12   13   13
CONECT   12   42
CONECT   13   14   43
CONECT   14   15   16   16
CONECT   15   44
CONECT   16   17
CONECT   17   18   45   46
CONECT   18   19   47
CONECT   19   48
CONECT   20   21   21   49
CONECT   21   22
CONECT   22   23
CONECT   23   24   33   50
CONECT   24   25
CONECT   25   26   29   51
CONECT   26   27   27   28
CONECT   28   52
CONECT   29   30   31   53
CONECT   30   54
CONECT   31   32   33   55
CONECT   32   56
CONECT   33   34   57
CONECT   34   58
END

HMDB0041674
     RDKit          3D
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide
 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.4854   -2.0568    2.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.4241    1.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -1.2874    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -1.7918    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -1.6801    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -1.0779    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -1.0021   -0.2091 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3397    0.2756   -0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    0.9830   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    2.3527   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    3.0519   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    4.4089   -0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591    2.4020    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6773    1.0213    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    0.3588    1.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    0.3497    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -1.1161    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -1.3483    0.9004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8267   -0.5249    2.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.5856   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -0.6751   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588   -0.1627   -0.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -0.0544   -0.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7819   -0.6735   -1.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.7631   -1.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8867   -1.6890   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -2.3436   -3.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2268   -1.8714   -2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    0.6408   -1.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0795    0.5712   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085    1.4377   -0.4366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4969    2.7446   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    1.4268   -0.7769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7819    2.0562    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -3.0955    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -1.5628    3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -2.1620    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.2768    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -2.0952    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -1.7382   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.8333   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    4.9864   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745    2.8752    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667    0.8403    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -1.6813   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.4674    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -2.4186    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019   -0.7835    2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -0.1090   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -0.4787    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664   -1.0808   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960   -2.2400   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    1.1183   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122    0.5705   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.9096    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    3.0241   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.8698   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    2.2088   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21  3  1  0
 33 23  1  0
 18  7  1  0
 16  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  6
 10 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  1
 19 48  1  0
 20 49  1  0
 23 50  1  1
 25 51  1  1
 28 52  1  0
 29 53  1  6
 30 54  1  0
 31 55  1  1
 32 56  1  0
 33 57  1  6
 34 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₂₂H₂₄O₁₂

Average Molecular Weight

480.4188

Monoisotopic Molecular Weight

480.126776232

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C22H24O12/c1-31-13-3-2-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)4-15(13)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6,12,16-20,22-28H,7H2,1H3,(H,29,30)/t12-,16+,17+,18-,19-,20+,22-/m1/s1

InChI Key

PSOMCIRLFFROES-FDRKUGEKSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 12654472)

Organ

Liver (HMDB: HMDB0041674)
Kidney (HMDB: HMDB0041674)

Excreta

Biofluid or Excreta

Urine (PMID: 12654472)

Cellular substructure

Extracellular (HMDB: HMDB0041674)
Cytoplasm (HMDB: HMDB0041674)

Source

Endogenous

Endogenous (HMDB: HMDB0041674)

Plant

Plant (HMDB: HMDB0041674)

Exogenous

Food

Food (HMDB: HMDB0041674)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041674)

Tea

Tea products (HMDB: HMDB0041674)

Nut

Nuts (HMDB: HMDB0041674)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041674)

Fruit

Berries (HMDB: HMDB0041674)

Pome

Apple (HMDB: HMDB0041674)

Exogenous (HMDB: HMDB0041674)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041674)

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	2.34 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-0.0068	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.08	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	45.17 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]+	212.165	31661259
DarkChem	[M-H]-	209.351	31661259
DeepCCS	[M+H]+	202.171	30932474
DeepCCS	[M-H]-	200.347	30932474
DeepCCS	[M-2H]-	233.854	30932474
DeepCCS	[M+Na]+	207.777	30932474
AllCCS	[M+H]+	210.6	32859911
AllCCS	[M+H-H2O]+	208.5	32859911
AllCCS	[M+NH4]+	212.6	32859911
AllCCS	[M+Na]+	213.1	32859911
AllCCS	[M-H]-	206.6	32859911
AllCCS	[M+Na-2H]-	207.4	32859911
AllCCS	[M+HCOO]-	208.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2	5488.9	Standard polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2	4017.3	Standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2	4500.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4126.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4112.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4130.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4090.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4119.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4090.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4097.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3970.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3968.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4001.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3966.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3980.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4012.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3995.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3970.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3961.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3976.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3975.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3981.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3987.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3985.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4019.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4008.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4007.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4027.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3948.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3955.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3989.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3924.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3914.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3913.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3936.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	3910.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3943.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3928.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3894.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3859.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3870.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3885.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3900.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3865.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3853.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #22	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3882.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #23	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3878.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #24	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3900.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #25	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3898.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #26	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3920.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #27	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3890.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #28	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3899.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #29	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3899.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3909.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #30	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3889.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #31	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3906.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #32	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3911.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #33	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3870.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #34	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3862.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #35	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3896.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3892.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3911.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3905.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3896.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3888.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3905.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3871.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3861.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3829.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3836.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3845.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	3839.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3870.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3857.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[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]1O	3877.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3904.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3890.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3888.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3912.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3847.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #22	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3860.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #23	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3865.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #24	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3819.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #25	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3818.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #26	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3844.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #27	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3803.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #28	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3819.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #29	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3830.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3875.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #30	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3863.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #31	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3858.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #32	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3881.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #33	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3833.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #34	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3823.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #35	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3844.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3882.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3837.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3833.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3844.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	3855.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,4TMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3878.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3840.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3878.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[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]1O	3832.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3857.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3845.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3871.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C	3871.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3822.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3827.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3841.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3833.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3840.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3824.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3834.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3847.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	3845.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3868.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3869.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[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]1O	3840.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3860.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,5TMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3852.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4375.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TBDMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4364.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TBDMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4384.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TBDMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4388.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TBDMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4365.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TBDMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4343.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,1TBDMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4358.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4455.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	4455.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4443.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4466.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4451.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4439.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4480.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4474.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4458.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4453.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4428.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4434.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4416.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4474.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4432.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	4483.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	4438.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4459.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4443.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4422.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,2TBDMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4412.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #1	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4604.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #10	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O	4515.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #11	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O	4485.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #12	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4509.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #13	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	4519.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #14	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	4571.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #15	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	4525.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #16	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4597.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #17	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4514.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #18	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	4563.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #19	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4553.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #2	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4527.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #20	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4492.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #21	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	4530.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #22	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4518.5	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #23	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O	4479.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #24	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4486.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #25	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C	4514.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #26	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4609.4	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #27	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4535.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #28	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4587.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #29	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4517.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #3	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	4584.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #30	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4557.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #31	COC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4521.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #32	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4614.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #33	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4552.3	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #34	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4533.9	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #35	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4577.7	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #4	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	4552.8	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #5	COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4569.6	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #6	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4509.0	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #7	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	4555.1	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #8	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[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]1O	4518.2	Semi standard non polar	33892256
4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,isomer #9	COC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4531.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-8109500000-5c92969c06fe5a18c959	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-001i-6310109000-72165d1599ae6f6fa607	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide GC-MS (TBDMS_3_28) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide GC-MS ("4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide,3TBDMS,#28" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 10V, Positive-QTOF	splash10-06ri-0635900000-f1d0c57557632f7db892	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 20V, Positive-QTOF	splash10-000i-0933000000-41f84bbb04ce27e9846a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 40V, Positive-QTOF	splash10-00dr-0910000000-764bbfce51e6392ca384	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 10V, Negative-QTOF	splash10-0fbi-1313900000-7e236983d2a3f0c71452	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 20V, Negative-QTOF	splash10-0f79-3958700000-a3fad05bb9984251469f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 40V, Negative-QTOF	splash10-0fbi-2923000000-c9389d24dbf83ca8a123	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 10V, Negative-QTOF	splash10-004i-0000900000-d8ec7045409d132a82c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 20V, Negative-QTOF	splash10-0w4r-2645900000-a4bb9a0731ae00b659cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 40V, Negative-QTOF	splash10-0uk9-5259300000-5e1a4e4d40012ed49d1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 10V, Positive-QTOF	splash10-08g0-0011900000-853417081ffa756f3b66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 20V, Positive-QTOF	splash10-0a4r-0529600000-24861ecdfb4d04caa9a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide 40V, Positive-QTOF	splash10-0m19-3925200000-165f1255439ba30847de	2021-09-22	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	Consuming polyphenols described by Phenol-Explorer entry 767	12654472	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 767	18433082	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 767	12654472	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 767	18433082	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

767

FooDB ID

FDB029834

KNApSAcK ID

Not Available

Chemspider ID

30777593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101244286

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide (HMDB0041674)

MOL for HMDB0041674 (4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide)

3D MOL for HMDB0041674 (4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide)

3D SDF for HMDB0041674 (4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide)

3D-SDF for HMDB0041674 (4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide)

PDB for HMDB0041674 (4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide)

3D PDB for HMDB0041674 (4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide)

SMILES for HMDB0041674 (4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide)

INCHI for HMDB0041674 (4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide)

Structure for HMDB0041674 (4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide)

3D Structure for HMDB0041674 (4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra