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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:33:03 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039181

Secondary Accession Numbers

HMDB39181

Metabolite Identification

Common Name

2,6-Digalloylglucose

Description

2,6-Digalloylglucose belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 2,6-Digalloylglucose has been detected, but not quantified in, green vegetables. This could make 2,6-digalloylglucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Digalloylglucose.

Structure

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


  Mrv0541 05061310552D          

 34 36  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32 18  1  0  0  0  0
 33 12  1  0  0  0  0
 33 20  1  0  0  0  0
 34 17  1  0  0  0  0
 34 19  1  0  0  0  0
M  END

HMDB0039181
     RDKit          3D
2,6-Digalloylglucose
 54 56  0  0  0  0  0  0  0  0999 V2000
    4.0521    1.9599   -1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    0.9947   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    0.8258    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.6492    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.6892   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    0.4587   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -0.0811   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -1.1799   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.8743    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    0.2758   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    0.2580    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.7787    2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -0.3645    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142   -0.3834    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -0.9702    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9632   -1.0028    2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315   -1.5469    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6664   -2.1511    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -1.5462   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635   -2.1300   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.9470   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    2.0343   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    1.5042   -2.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    2.7185   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    3.8491   -1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.0918   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    0.2996   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -0.5566   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -0.3646   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -1.6358   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969   -2.4512   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.8294    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -2.9014    1.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -0.9651    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    1.2768    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    2.6640    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    2.0708   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -0.4535    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.0150   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.2774    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    0.0759    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209   -0.5863    3.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3023   -2.1629    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8719   -2.5531   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.9583   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    2.7179   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    0.8486   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    2.9793    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    3.5345   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    1.1365   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    0.4181   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6956   -3.2456    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -3.1533    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -1.1262    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 24  5  1  0
 34 26  1  0
 21 13  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  1  0
M  END


  Mrv0541 05061310552D          

 34 36  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32 18  1  0  0  0  0
 33 12  1  0  0  0  0
 33 20  1  0  0  0  0
 34 17  1  0  0  0  0
 34 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039181

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)16(28)17(20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2

> <INCHI_KEY>
BEBILMUEQSTMNU-UHFFFAOYSA-N

> <FORMULA>
C20H20O14

> <MOLECULAR_WEIGHT>
484.3644

> <EXACT_MASS>
484.085305348

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.03169500012814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,6-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.2366685493333335

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.404721328783946

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.803478216177217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6935969579639423

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999995

> <JCHEM_REFRACTIVITY>
107.45279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,6-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039181
     RDKit          3D
2,6-Digalloylglucose
 54 56  0  0  0  0  0  0  0  0999 V2000
    4.0521    1.9599   -1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    0.9947   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    0.8258    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.6492    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.6892   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    0.4587   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -0.0811   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -1.1799   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.8743    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    0.2758   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    0.2580    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.7787    2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -0.3645    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142   -0.3834    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -0.9702    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9632   -1.0028    2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315   -1.5469    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6664   -2.1511    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -1.5462   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635   -2.1300   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.9470   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    2.0343   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    1.5042   -2.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    2.7185   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    3.8491   -1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.0918   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    0.2996   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -0.5566   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -0.3646   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -1.6358   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969   -2.4512   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.8294    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -2.9014    1.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -0.9651    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    1.2768    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    2.6640    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    2.0708   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -0.4535    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.0150   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.2774    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    0.0759    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209   -0.5863    3.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3023   -2.1629    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8719   -2.5531   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.9583   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    2.7179   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    0.8486   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    2.9793    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    3.5345   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    1.1365   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    0.4181   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6956   -3.2456    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -3.1533    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -1.1262    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 24  5  1  0
 34 26  1  0
 21 13  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -20.005   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -17.338  13.090   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -20.005  11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -14.671   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1    6    8                                                       
CONECT    2    6    9                                                       
CONECT    3    7   10                                                       
CONECT    4    7   11                                                       
CONECT    5   12   32                                                       
CONECT    6    1    2   18                                                  
CONECT    7    3    4   19                                                  
CONECT    8    1   13   21                                                  
CONECT    9    2   13   22                                                  
CONECT   10    3   14   23                                                  
CONECT   11    4   14   24                                                  
CONECT   12    5   15   33                                                  
CONECT   13    8    9   25                                                  
CONECT   14   10   11   26                                                  
CONECT   15   12   16   27                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   20   34                                                  
CONECT   18    6   29   32                                                  
CONECT   19    7   30   34                                                  
CONECT   20   17   31   33                                                  
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32    5   18                                                       
CONECT   33   12   20                                                       
CONECT   34   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0039181
HETATM    1  O1  UNL     1       4.052   1.960  -1.035  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.095   0.995  -0.232  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.019   0.826   0.623  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.875   1.649   0.668  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.097   1.689  -0.613  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.628   0.459  -1.013  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.338  -0.081  -0.203  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.897  -1.180  -0.895  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.488   0.874   0.056  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.734   0.276  -0.081  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.613   0.258   0.990  1.00  0.00           C  
HETATM   12  O6  UNL     1      -3.302   0.779   2.095  1.00  0.00           O  
HETATM   13  C7  UNL     1      -4.939  -0.365   0.887  1.00  0.00           C  
HETATM   14  C8  UNL     1      -5.814  -0.383   1.950  1.00  0.00           C  
HETATM   15  C9  UNL     1      -7.063  -0.970   1.851  1.00  0.00           C  
HETATM   16  O7  UNL     1      -7.963  -1.003   2.906  1.00  0.00           O  
HETATM   17  C10 UNL     1      -7.432  -1.547   0.658  1.00  0.00           C  
HETATM   18  O8  UNL     1      -8.666  -2.151   0.491  1.00  0.00           O  
HETATM   19  C11 UNL     1      -6.581  -1.546  -0.426  1.00  0.00           C  
HETATM   20  O9  UNL     1      -6.963  -2.130  -1.621  1.00  0.00           O  
HETATM   21  C12 UNL     1      -5.328  -0.947  -0.297  1.00  0.00           C  
HETATM   22  C13 UNL     1      -1.297   2.034  -0.930  1.00  0.00           C  
HETATM   23  O10 UNL     1      -1.001   1.504  -2.201  1.00  0.00           O  
HETATM   24  C14 UNL     1      -0.003   2.719  -0.468  1.00  0.00           C  
HETATM   25  O11 UNL     1       0.216   3.849  -1.238  1.00  0.00           O  
HETATM   26  C15 UNL     1       5.248   0.092  -0.217  1.00  0.00           C  
HETATM   27  C16 UNL     1       6.295   0.300  -1.087  1.00  0.00           C  
HETATM   28  C17 UNL     1       7.404  -0.557  -1.081  1.00  0.00           C  
HETATM   29  O12 UNL     1       8.470  -0.365  -1.951  1.00  0.00           O  
HETATM   30  C18 UNL     1       7.474  -1.636  -0.199  1.00  0.00           C  
HETATM   31  O13 UNL     1       8.597  -2.451  -0.238  1.00  0.00           O  
HETATM   32  C19 UNL     1       6.419  -1.829   0.665  1.00  0.00           C  
HETATM   33  O14 UNL     1       6.496  -2.901   1.537  1.00  0.00           O  
HETATM   34  C20 UNL     1       5.330  -0.965   0.640  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.249   1.277   1.528  1.00  0.00           H  
HETATM   36  H2  UNL     1       2.225   2.664   0.948  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.768   2.071  -1.407  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.127  -0.453   0.711  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.469  -2.015  -0.562  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.373   1.277   1.071  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.504   0.076   2.878  1.00  0.00           H  
HETATM   42  H8  UNL     1      -7.721  -0.586   3.798  1.00  0.00           H  
HETATM   43  H9  UNL     1      -9.302  -2.163   1.269  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.872  -2.553  -1.683  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.686  -0.958  -1.148  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.143   2.718  -0.939  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.706   0.849  -2.488  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.172   2.979   0.600  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.599   3.535  -2.107  1.00  0.00           H  
HETATM   50  H16 UNL     1       6.270   1.137  -1.790  1.00  0.00           H  
HETATM   51  H17 UNL     1       8.413   0.418  -2.587  1.00  0.00           H  
HETATM   52  H18 UNL     1       8.696  -3.246   0.381  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.808  -3.153   2.208  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.496  -1.126   1.329  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4
CONECT    4    5   35   36
CONECT    5    6   24   37
CONECT    6    7
CONECT    7    8    9   38
CONECT    8   39
CONECT    9   10   22   40
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   21
CONECT   14   15   41
CONECT   15   16   17   17
CONECT   16   42
CONECT   17   18   19
CONECT   18   43
CONECT   19   20   21   21
CONECT   20   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
CONECT   26   27   27   34
CONECT   27   28   50
CONECT   28   29   30   30
CONECT   29   51
CONECT   30   31   32
CONECT   31   52
CONECT   32   33   34   34
CONECT   33   53
CONECT   34   54
END

HMDB0039181
     RDKit          3D
2,6-Digalloylglucose
 54 56  0  0  0  0  0  0  0  0999 V2000
    4.0521    1.9599   -1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    0.9947   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    0.8258    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.6492    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.6892   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    0.4587   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -0.0811   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -1.1799   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.8743    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    0.2758   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    0.2580    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.7787    2.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -0.3645    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142   -0.3834    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -0.9702    1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9632   -1.0028    2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315   -1.5469    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6664   -2.1511    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -1.5462   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635   -2.1300   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.9470   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    2.0343   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    1.5042   -2.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    2.7185   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    3.8491   -1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.0918   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    0.2996   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -0.5566   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -0.3646   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -1.6358   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969   -2.4512   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.8294    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957   -2.9014    1.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -0.9651    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    1.2768    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    2.6640    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    2.0708   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -0.4535    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.0150   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.2774    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    0.0759    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7209   -0.5863    3.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3023   -2.1629    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8719   -2.5531   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.9583   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    2.7179   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    0.8486   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    2.9793    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    3.5345   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    1.1365   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    0.4181   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6956   -3.2456    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -3.1533    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -1.1262    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 24  5  1  0
 34 26  1  0
 21 13  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3,4,6-Trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₀H₂₀O₁₄

Average Molecular Weight

484.3644

Monoisotopic Molecular Weight

484.085305348

IUPAC Name

[3,4,6-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[3,4,6-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

94356-20-4

SMILES

OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)16(28)17(20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2

InChI Key

BEBILMUEQSTMNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Secondary alcohol
Hemiacetal
Carboxylic acid ester
1,2-diol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	184 - 186 °C	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	2.19 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.24	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	243.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.45 m³·mol⁻¹	ChemAxon
Polarizability	45.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.122	31661259
DarkChem	[M-H]-	198.483	31661259
DeepCCS	[M+H]+	204.331	30932474
DeepCCS	[M-H]-	201.936	30932474
DeepCCS	[M-2H]-	234.817	30932474
DeepCCS	[M+Na]+	210.244	30932474
AllCCS	[M+H]+	204.9	32859911
AllCCS	[M+H-H2O]+	203.0	32859911
AllCCS	[M+NH4]+	206.7	32859911
AllCCS	[M+Na]+	207.2	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.78 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9691 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	227.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1282.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	187.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	63.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	130.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	425.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	386.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	850.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	648.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	152.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1340.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	523.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	301.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	588.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Digalloylglucose	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6315.2	Standard polar	33892256
2,6-Digalloylglucose	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4327.4	Standard non polar	33892256
2,6-Digalloylglucose	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4497.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Digalloylglucose,1TMS,isomer #1	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4600.9	Semi standard non polar	33892256
2,6-Digalloylglucose,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	4607.6	Semi standard non polar	33892256
2,6-Digalloylglucose,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	4566.7	Semi standard non polar	33892256
2,6-Digalloylglucose,1TMS,isomer #4	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4593.9	Semi standard non polar	33892256
2,6-Digalloylglucose,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4604.9	Semi standard non polar	33892256
2,6-Digalloylglucose,1TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	4609.4	Semi standard non polar	33892256
2,6-Digalloylglucose,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	4565.3	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	4462.6	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4476.8	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4503.3	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4410.0	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	4395.8	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)C=C1O	4348.1	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	4428.7	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	4434.9	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4479.7	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	4433.1	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #19	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	4507.3	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	4424.6	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4472.2	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	4426.4	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4509.1	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4411.3	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #3	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4472.8	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #4	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4490.3	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	4465.6	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	4422.5	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4481.5	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	4391.4	Semi standard non polar	33892256
2,6-Digalloylglucose,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4470.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4253.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	4275.3	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #11	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4383.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4309.3	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	4272.8	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4320.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	4279.8	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4311.6	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4251.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4251.6	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4184.8	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	4186.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4257.5	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4269.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4251.2	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4186.2	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4174.5	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4184.6	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4167.2	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4109.8	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4353.0	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4326.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4317.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4274.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4332.0	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4282.4	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4298.4	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4188.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4179.0	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4171.2	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4112.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #38	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	4154.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #39	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	4171.3	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4306.8	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #40	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4318.3	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4355.0	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4334.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4284.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #44	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4316.3	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4327.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4275.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4298.2	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4309.5	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4250.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	4191.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)C=C1O	4149.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	4281.7	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4125.1	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4026.6	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4263.5	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4250.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4208.0	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4237.3	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4196.4	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4218.2	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4080.6	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4083.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4065.3	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4078.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4030.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	4088.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	4080.5	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4232.0	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4267.0	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4230.4	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4238.4	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4197.7	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4250.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4209.0	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4156.1	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4218.1	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4123.4	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4111.6	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4118.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4074.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4038.1	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4074.3	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4085.4	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4038.3	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4002.3	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4150.2	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4189.2	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4112.0	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4074.4	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4118.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4086.2	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4122.8	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4111.8	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4075.6	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4046.8	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4077.2	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4124.1	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4053.7	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4042.4	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4277.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4241.3	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4245.9	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4244.3	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4115.2	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4081.2	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4058.5	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4078.2	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4079.6	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4051.8	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4044.1	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #62	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4088.1	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4280.6	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4243.0	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4244.0	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4243.0	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4079.7	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4076.7	Semi standard non polar	33892256
2,6-Digalloylglucose,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4060.7	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4033.0	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4100.5	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4036.0	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4014.6	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4036.8	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4013.7	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4033.1	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4028.9	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4046.7	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4029.7	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4031.6	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4034.6	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4015.7	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3989.4	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4187.7	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4149.7	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4142.0	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4142.9	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4031.1	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4033.0	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4018.4	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4047.2	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4036.6	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4032.6	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3991.4	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #32	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4036.5	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4186.9	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4151.2	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4142.3	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4142.0	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4040.4	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4052.6	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4010.7	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4021.8	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3978.1	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4079.0	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4041.8	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4019.5	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4050.4	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4027.3	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4010.9	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4056.2	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4020.9	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3985.2	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3995.2	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4027.7	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3998.1	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3976.4	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4078.8	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4055.8	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4042.1	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4053.1	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4049.8	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4032.6	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4015.7	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4015.2	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4023.0	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4195.8	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4052.2	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4036.9	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4025.9	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4017.2	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4194.9	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4014.3	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3994.2	Semi standard non polar	33892256
2,6-Digalloylglucose,5TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3964.1	Semi standard non polar	33892256
2,6-Digalloylglucose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4891.3	Semi standard non polar	33892256
2,6-Digalloylglucose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	4850.8	Semi standard non polar	33892256
2,6-Digalloylglucose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	4863.1	Semi standard non polar	33892256
2,6-Digalloylglucose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4875.3	Semi standard non polar	33892256
2,6-Digalloylglucose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4871.1	Semi standard non polar	33892256
2,6-Digalloylglucose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	4853.5	Semi standard non polar	33892256
2,6-Digalloylglucose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	4861.2	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	4961.0	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4932.2	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4930.1	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4870.2	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	4861.2	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)C=C1O	4876.9	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4908.2	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4911.5	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4933.5	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4909.7	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	5010.8	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	4941.8	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4925.4	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4906.2	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4930.1	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4873.2	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4992.6	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5015.6	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	4963.1	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	4940.1	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4884.0	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	4857.0	Semi standard non polar	33892256
2,6-Digalloylglucose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4924.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4939.2	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4957.2	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5065.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4965.5	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4955.4	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4988.6	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4970.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4996.0	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4951.4	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4925.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4883.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	4911.3	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4917.2	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4922.8	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4928.5	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	4883.8	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4901.5	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4906.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4956.0	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4908.6	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4981.0	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4971.6	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4985.6	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4927.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4974.3	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4932.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4938.5	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4912.3	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4906.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4956.0	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4911.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4990.5	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4988.3	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4961.9	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4967.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4985.1	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4976.8	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4934.4	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4966.3	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4972.8	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4929.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4938.4	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4996.0	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4949.5	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	4914.7	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)C=C1O	4966.2	Semi standard non polar	33892256
2,6-Digalloylglucose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4972.1	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 - 2,6-Digalloylglucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1795300000-8c5b664f80176de526d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Digalloylglucose GC-MS (2 TMS) - 70eV, Positive	splash10-114i-6933715000-c4c88e66a3efa640a0f9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Digalloylglucose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 10V, Positive-QTOF	splash10-0gbi-0817900000-0d72e819974374c2ef4b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 20V, Positive-QTOF	splash10-0uxs-0914200000-9379c5a4a1cec41a0a08	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 40V, Positive-QTOF	splash10-0udi-1900000000-850f285a179cb7de4cbb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 10V, Negative-QTOF	splash10-0159-0932600000-156beaee134604f47d1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 20V, Negative-QTOF	splash10-014i-0901000000-14d5002c492103c9626f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 40V, Negative-QTOF	splash10-014i-0900000000-db8968f160c9426cfa54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 10V, Positive-QTOF	splash10-0gbi-0911500000-46451c99a4b506eac24d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 20V, Positive-QTOF	splash10-0i0c-0983600000-3c2067f18dcb86043eed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 40V, Positive-QTOF	splash10-0w29-1961100000-c13e3b46bcc4b67d90c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 10V, Negative-QTOF	splash10-00lr-0341900000-5a1dd17ed30070e18360	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 20V, Negative-QTOF	splash10-0gdl-0942200000-41345ee67319e188bf62	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Digalloylglucose 40V, Negative-QTOF	splash10-00or-0901100000-daf59690ec6804139d27	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018709

KNApSAcK ID

C00054696

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14034261

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,6-Digalloylglucose (HMDB0039181)

MOL for HMDB0039181 (2,6-Digalloylglucose)

3D MOL for HMDB0039181 (2,6-Digalloylglucose)

3D SDF for HMDB0039181 (2,6-Digalloylglucose)

3D-SDF for HMDB0039181 (2,6-Digalloylglucose)

PDB for HMDB0039181 (2,6-Digalloylglucose)

3D PDB for HMDB0039181 (2,6-Digalloylglucose)

SMILES for HMDB0039181 (2,6-Digalloylglucose)

INCHI for HMDB0039181 (2,6-Digalloylglucose)

Structure for HMDB0039181 (2,6-Digalloylglucose)

3D Structure for HMDB0039181 (2,6-Digalloylglucose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra