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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:32:56 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039179

Secondary Accession Numbers

HMDB39179

Metabolite Identification

Common Name

1,6-Digalloyl-beta-D-glucopyranose

Description

1,6-Digalloyl-beta-D-glucopyranose belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 1,6-Digalloyl-beta-D-glucopyranose has been detected, but not quantified in, green vegetables. This could make 1,6-digalloyl-beta-D-glucopyranose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,6-Digalloyl-beta-D-glucopyranose.

Structure

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


  Mrv0541 05061310542D          

 34 36  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  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 19  1  0  0  0  0
 34 20  1  0  0  0  0
M  END

HMDB0039179
     RDKit          3D
1,6-Digalloyl-beta-D-glucopyranose
 54 56  0  0  0  0  0  0  0  0999 V2000
    2.7208    1.8214    0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.0802   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.3652   -1.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    0.3983   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.0768   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.0424   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -0.2976    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -0.2783   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.4567    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    1.1643    1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858    0.4642    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    1.2306    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    1.2511    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3377    2.0196    1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9257    0.4939   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2603    0.4805   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417   -0.2762   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5451   -1.0413   -2.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7005   -0.2804   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -1.7500    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.5348   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -1.9671    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -3.3202    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -1.5450   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -1.7086   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    1.0239   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    0.2462   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    0.2168   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888   -0.5553   -1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    0.9841    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781    0.9884    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    1.7680    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890    2.5587    2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    1.7798    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    1.4589   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.2749   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    0.5111    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    0.3477    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    1.8488    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582    2.6000    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9835    0.9957   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801   -1.6008   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115   -0.8840   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.0278    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -2.0390   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.3511    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -3.8763    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -2.1146   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -2.5601    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -0.3556   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526   -1.1529   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073    0.4006    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1818    2.5518    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    2.4045    1.4790 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  1  0
 20 21  1  0
 20 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
 19 11  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 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 05061310542D          

 34 36  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  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 19  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039179

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

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

> <INCHI_KEY>
LYGRISUQIZNHGM-UHFFFAOYSA-N

> <FORMULA>
C20H20O14

> <MOLECULAR_WEIGHT>
484.3644

> <EXACT_MASS>
484.085305348

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73482322700238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.2366685493333335

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.395928456789207

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.794090990010313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.679045574817456

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999995

> <JCHEM_REFRACTIVITY>
107.45279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039179
     RDKit          3D
1,6-Digalloyl-beta-D-glucopyranose
 54 56  0  0  0  0  0  0  0  0999 V2000
    2.7208    1.8214    0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.0802   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.3652   -1.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    0.3983   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.0768   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.0424   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -0.2976    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -0.2783   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.4567    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    1.1643    1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858    0.4642    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    1.2306    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    1.2511    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3377    2.0196    1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9257    0.4939   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2603    0.4805   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417   -0.2762   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5451   -1.0413   -2.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7005   -0.2804   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -1.7500    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.5348   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -1.9671    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -3.3202    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -1.5450   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -1.7086   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    1.0239   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    0.2462   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    0.2168   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888   -0.5553   -1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    0.9841    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781    0.9884    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    1.7680    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890    2.5587    2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    1.7798    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    1.4589   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.2749   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    0.5111    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    0.3477    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    1.8488    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582    2.6000    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9835    0.9957   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801   -1.6008   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115   -0.8840   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.0278    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -2.0390   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.3511    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -3.8763    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -2.1146   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -2.5601    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -0.3556   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526   -1.1529   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073    0.4006    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1818    2.5518    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    2.4045    1.4790 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  1  0
 20 21  1  0
 20 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
 19 11  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   3.850   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   29                                                  
CONECT   18    6   30   32                                                  
CONECT   19    7   31   34                                                  
CONECT   20   17   33   34                                                  
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   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32    5   18                                                       
CONECT   33   12   20                                                       
CONECT   34   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0039179
HETATM    1  O1  UNL     1       2.721   1.821   0.300  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.450   1.080  -0.413  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.844   0.365  -1.413  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.466   0.398  -1.696  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.661  -0.077  -0.532  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.700  -0.042  -0.828  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.439  -0.298   0.314  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.822  -0.278  -0.004  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.763   0.457   0.663  1.00  0.00           C  
HETATM   10  O5  UNL     1      -3.370   1.164   1.627  1.00  0.00           O  
HETATM   11  C6  UNL     1      -5.186   0.464   0.321  1.00  0.00           C  
HETATM   12  C7  UNL     1      -6.078   1.231   1.039  1.00  0.00           C  
HETATM   13  C8  UNL     1      -7.436   1.251   0.728  1.00  0.00           C  
HETATM   14  O6  UNL     1      -8.338   2.020   1.446  1.00  0.00           O  
HETATM   15  C9  UNL     1      -7.926   0.494  -0.321  1.00  0.00           C  
HETATM   16  O7  UNL     1      -9.260   0.480  -0.667  1.00  0.00           O  
HETATM   17  C10 UNL     1      -7.042  -0.276  -1.045  1.00  0.00           C  
HETATM   18  O8  UNL     1      -7.545  -1.041  -2.107  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.700  -0.280  -0.719  1.00  0.00           C  
HETATM   20  C12 UNL     1      -1.159  -1.750   0.727  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.611  -2.535  -0.347  1.00  0.00           O  
HETATM   22  C13 UNL     1       0.305  -1.967   0.966  1.00  0.00           C  
HETATM   23  O10 UNL     1       0.517  -3.320   1.160  1.00  0.00           O  
HETATM   24  C14 UNL     1       1.038  -1.545  -0.297  1.00  0.00           C  
HETATM   25  O11 UNL     1       2.402  -1.709  -0.163  1.00  0.00           O  
HETATM   26  C15 UNL     1       4.883   1.024  -0.140  1.00  0.00           C  
HETATM   27  C16 UNL     1       5.749   0.246  -0.865  1.00  0.00           C  
HETATM   28  C17 UNL     1       7.117   0.217  -0.576  1.00  0.00           C  
HETATM   29  O12 UNL     1       7.989  -0.555  -1.293  1.00  0.00           O  
HETATM   30  C18 UNL     1       7.620   0.984   0.462  1.00  0.00           C  
HETATM   31  O13 UNL     1       8.978   0.988   0.789  1.00  0.00           O  
HETATM   32  C19 UNL     1       6.748   1.768   1.193  1.00  0.00           C  
HETATM   33  O14 UNL     1       7.189   2.559   2.244  1.00  0.00           O  
HETATM   34  C20 UNL     1       5.401   1.780   0.887  1.00  0.00           C  
HETATM   35  H1  UNL     1       1.216   1.459  -1.953  1.00  0.00           H  
HETATM   36  H2  UNL     1       1.225  -0.275  -2.557  1.00  0.00           H  
HETATM   37  H3  UNL     1       0.828   0.511   0.391  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.189   0.348   1.166  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.775   1.849   1.871  1.00  0.00           H  
HETATM   40  H6  UNL     1      -8.058   2.600   2.226  1.00  0.00           H  
HETATM   41  H7  UNL     1      -9.983   0.996  -0.215  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.880  -1.601  -2.628  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.012  -0.884  -1.288  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.793  -2.028   1.594  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.427  -2.039  -1.178  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.605  -1.351   1.833  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.287  -3.876   0.915  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.615  -2.115  -1.146  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.547  -2.560   0.323  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.378  -0.356  -1.674  1.00  0.00           H  
HETATM   51  H17 UNL     1       7.753  -1.153  -2.064  1.00  0.00           H  
HETATM   52  H18 UNL     1       9.607   0.401   0.235  1.00  0.00           H  
HETATM   53  H19 UNL     1       8.182   2.552   2.471  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.746   2.405   1.479  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   20   38
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   39
CONECT   13   14   15   15
CONECT   14   40
CONECT   15   16   17
CONECT   16   41
CONECT   17   18   19   19
CONECT   18   42
CONECT   19   43
CONECT   20   21   22   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

HMDB0039179
     RDKit          3D
1,6-Digalloyl-beta-D-glucopyranose
 54 56  0  0  0  0  0  0  0  0999 V2000
    2.7208    1.8214    0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.0802   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.3652   -1.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    0.3983   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.0768   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.0424   -0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -0.2976    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -0.2783   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.4567    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    1.1643    1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858    0.4642    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    1.2306    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    1.2511    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3377    2.0196    1.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9257    0.4939   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2603    0.4805   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417   -0.2762   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5451   -1.0413   -2.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7005   -0.2804   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -1.7500    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.5348   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -1.9671    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -3.3202    1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -1.5450   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -1.7086   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829    1.0239   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    0.2462   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    0.2168   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888   -0.5553   -1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    0.9841    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781    0.9884    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    1.7680    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890    2.5587    2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    1.7798    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    1.4589   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -0.2749   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    0.5111    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    0.3477    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    1.8488    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0582    2.6000    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9835    0.9957   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8801   -1.6008   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115   -0.8840   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.0278    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -2.0390   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.3511    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -3.8763    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -2.1146   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -2.5601    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -0.3556   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526   -1.1529   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073    0.4006    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1818    2.5518    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    2.4045    1.4790 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  1  0
 20 21  1  0
 20 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
 19 11  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 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
1,6-Digalloyl-b-D-glucopyranose	Generator
1,6-Digalloyl-β-D-glucopyranose	Generator
4,4'-Stilbenedicarboxamidine, dihydrochloride	HMDB
4-Quinoxaline mono-N-oxide	HMDB
Quinoxaline 1-oxide	HMDB
Quinoxaline mono-N-oxide	HMDB
Quinoxaline monooxide	HMDB
Quinoxaline N-oxide	HMDB
Quinoxaline, 1-oxide	HMDB
Quinoxaline, N-monooxide	HMDB
[3,4,5-Trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₀H₂₀O₁₄

Average Molecular Weight

484.3644

Monoisotopic Molecular Weight

484.085305348

IUPAC Name

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

Traditional Name

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

CAS Registry Number

23363-08-8

SMILES

OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

InChI Identifier

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

InChI Key

LYGRISUQIZNHGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a hydrolyzable tannin (1-O6-O-DIGALLOYL-BETA-D-GLUCOSE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039179)
Cytoplasm (HMDB: HMDB0039179)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039179)

Source

Exogenous

Food

Food (HMDB: HMDB0039179)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039179)

Not Available

Nutrient (HMDB: HMDB0039179)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 206 °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	2.25 g/L	ALOGPS
logP	0.67	ALOGPS
logP	0.24	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.79	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	44.73 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]+	207.411	31661259
DarkChem	[M-H]-	197.933	31661259
DeepCCS	[M+H]+	201.386	30932474
DeepCCS	[M-H]-	198.991	30932474
DeepCCS	[M-2H]-	231.873	30932474
DeepCCS	[M+Na]+	207.299	30932474
AllCCS	[M+H]+	205.1	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	206.8	32859911
AllCCS	[M+Na]+	207.4	32859911
AllCCS	[M-H]-	199.5	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,6-Digalloyl-beta-D-glucopyranose	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	6360.4	Standard polar	33892256
1,6-Digalloyl-beta-D-glucopyranose	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4430.5	Standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4525.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,6-Digalloyl-beta-D-glucopyranose,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4640.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4617.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O	4636.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1O	4587.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O	4636.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1O	4586.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TMS,isomer #7	C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4637.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4519.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	4455.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #11	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	4585.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O	4497.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O	4403.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4517.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4517.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4418.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O	4406.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)C=C1O	4342.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	4467.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4499.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4521.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4526.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4421.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	4466.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	4439.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4502.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	4439.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #6	C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4546.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4504.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	4456.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4509.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4368.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4278.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4145.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	4190.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	4350.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4380.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4332.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4282.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4350.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4283.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4203.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4340.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4438.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4357.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4305.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4205.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	4168.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	4402.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4441.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4357.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4308.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	4403.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4370.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O	4263.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O	4193.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4300.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O	4261.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O	4189.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4224.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4169.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4100.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4369.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4317.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	4341.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4306.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4226.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4173.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4106.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #44	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	4173.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4369.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4320.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4307.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4512.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4244.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4142.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4378.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4331.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4174.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4285.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4246.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4335.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4067.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4041.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4181.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4068.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4037.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4103.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4104.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4095.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4085.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4288.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4249.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4231.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4106.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4106.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4090.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	4117.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4288.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4252.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4384.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4232.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4114.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4081.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4238.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4114.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4078.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4150.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4080.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4051.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4335.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4284.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4293.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4258.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4152.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4082.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4057.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #45	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	4154.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4336.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4298.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4259.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O	4108.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4242.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4142.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4065.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4028.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	4107.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4031.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3988.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4142.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4104.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O	4106.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4087.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4098.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4058.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4028.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4272.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4088.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4063.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4032.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4274.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4127.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4335.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4388.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4057.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4231.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4195.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4104.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4077.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4065.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4104.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4269.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4236.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4196.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4013.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4040.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4053.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4057.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4043.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4040.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4045.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4015.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4055.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4037.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4012.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4071.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4180.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4056.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4035.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4188.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4069.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4060.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4036.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4190.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4046.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4100.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4041.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4061.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4021.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4082.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4023.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3992.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4102.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4080.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2OC(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)C(O)C2O)=CC(O)=C1O	4043.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4101.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4083.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4018.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4038.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4240.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4101.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4088.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4020.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4243.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(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)C(O)C2O)=CC(O)=C1O	4066.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4003.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3970.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4044.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4024.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4100.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4001.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4027.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3994.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3971.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4063.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4018.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4021.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4079.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4062.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,5TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4268.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4897.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4890.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O	4878.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1O	4884.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O	4880.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1O	4884.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4908.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5007.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	4911.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5088.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O	4892.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O	4868.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4957.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4944.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4879.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O	4871.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)C=C1O	4878.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	4926.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4936.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4958.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4943.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4882.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4926.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4916.8	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4937.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4916.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5028.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4941.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4911.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4942.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4970.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4910.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4905.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	5010.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4957.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4990.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4957.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4914.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4957.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4904.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4888.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4941.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5033.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4971.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4922.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(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)C(O)C2O)=CC(O)=C1O	4892.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4967.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5008.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5038.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4972.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4926.7	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5008.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4974.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(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)C(O)C2O)=CC(O)=C1O	4916.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(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)C(O)C2O)=CC(O)=C1O	4872.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(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)C(O)C2O)=CC(O)=C1O	4927.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(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)C(O)C2O)=CC(O)=C1O	4918.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(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)C(O)C2O)=CC(O)=C1O	4868.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(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)C(O)C2O)=CC(O)=C1O	4894.6	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4952.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4906.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4992.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4940.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4941.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4925.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4898.4	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4953.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4910.2	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(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)C(O)C2O)C=C1O	4953.9	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4992.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4945.5	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4927.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5176.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4892.1	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4900.0	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4987.3	Semi standard non polar	33892256
1,6-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4958.7	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 - 1,6-Digalloyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2955300000-87a757c40caeaf5c2f6d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose GC-MS (2 TMS) - 70eV, Positive	splash10-0w29-2931804000-260e5add687fea243ba3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose , negative-QTOF	splash10-0089-0472900000-cdb7559c7a99bbf752cc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose , positive-QTOF	splash10-0udi-0910000000-664a882244a97c7d24fd	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0gbi-0917800000-c457dceb1da2a4c0f60d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0uxr-0912100000-8947c60a980f8633b051	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0udi-1900000000-cdf97965c27b0edf9ae7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-0159-0912500000-2bd15c1295338c2b9310	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014i-0901000000-db11dd1164818be5d87e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-014i-1900000000-807e365640c3b6686539	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-001i-0102900000-cc5fe0b3baded708e25f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-0i00-0944400000-6e07fdc9b2392336747c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-014i-1901000000-19320c222ed82aeda567	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0fri-0826900000-a1e167060e6a0519fddc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0uy0-0933400000-1301f6634e43a4b6b3e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,6-Digalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0udi-0910200000-8e161b498d000528c0c8	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

FDB018707

KNApSAcK ID

C00037193

Chemspider ID

2579268

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3332212

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 1,6-Digalloyl-beta-D-glucopyranose (HMDB0039179)

MOL for HMDB0039179 (1,6-Digalloyl-beta-D-glucopyranose)

3D MOL for HMDB0039179 (1,6-Digalloyl-beta-D-glucopyranose)

3D SDF for HMDB0039179 (1,6-Digalloyl-beta-D-glucopyranose)

3D-SDF for HMDB0039179 (1,6-Digalloyl-beta-D-glucopyranose)

PDB for HMDB0039179 (1,6-Digalloyl-beta-D-glucopyranose)

3D PDB for HMDB0039179 (1,6-Digalloyl-beta-D-glucopyranose)

SMILES for HMDB0039179 (1,6-Digalloyl-beta-D-glucopyranose)

INCHI for HMDB0039179 (1,6-Digalloyl-beta-D-glucopyranose)

Structure for HMDB0039179 (1,6-Digalloyl-beta-D-glucopyranose)

3D Structure for HMDB0039179 (1,6-Digalloyl-beta-D-glucopyranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra