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enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:32:52 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039178

Secondary Accession Numbers

HMDB39178

Metabolite Identification

Common Name

1,2-Digalloyl-beta-D-glucopyranose

Description

1,2-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). 1,2-Digalloyl-beta-D-glucopyranose has been detected, but not quantified in, green vegetables. This could make 1,2-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 1,2-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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    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  5  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 20  1  0  0  0  0
M  END

HMDB0039178
     RDKit          3D
1,2-Digalloyl-beta-D-glucopyranose
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.4156   -1.3323    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -0.3339    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.6003    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.8731    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -2.3573    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -3.3879    1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -4.3766    2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -4.8494    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -4.0880    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -4.6511    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -3.2512   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -3.9024   -1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.8384   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.9140   -0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    0.1508   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    0.2154   -2.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    1.0795   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    2.1124   -2.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    3.0262   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    4.0815   -3.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    2.8820   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.7689   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    1.8436   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    1.7014    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    0.9426   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    0.9889    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    2.0721    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    3.3300    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    4.3585    1.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    3.5610    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    4.8198    1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740    2.4873    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203    2.7530    0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323    1.2125    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -2.5602    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -3.0060    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -3.9289    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -5.2289    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -5.7114    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -4.9696    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -3.8513    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -3.1493   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -3.2746   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -1.5486   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    2.2774   -3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    4.2514   -3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    4.5359   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    2.3445    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    0.1370    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    1.8826    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    4.1806    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    5.5718    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1075    1.9719    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226    0.4442    0.0399 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
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  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
 13  4  1  0
 25 17  1  0
 34 26  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 18 45  1  0
 20 46  1  0
 22 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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    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  5  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039178

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

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

> <INCHI_KEY>
FNEQBVHIJSMWKC-UHFFFAOYSA-N

> <FORMULA>
C20H20O14

> <MOLECULAR_WEIGHT>
484.3644

> <EXACT_MASS>
484.085305348

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.826573379477466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.2366685493333335

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.3926154305527

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.790917527567148

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491280177525898

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999995

> <JCHEM_REFRACTIVITY>
107.45279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039178
     RDKit          3D
1,2-Digalloyl-beta-D-glucopyranose
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.4156   -1.3323    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -0.3339    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.6003    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.8731    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -2.3573    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -3.3879    1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -4.3766    2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -4.8494    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -4.0880    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -4.6511    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -3.2512   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -3.9024   -1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.8384   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.9140   -0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    0.1508   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    0.2154   -2.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    1.0795   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    2.1124   -2.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    3.0262   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    4.0815   -3.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    2.8820   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.7689   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    1.8436   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    1.7014    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    0.9426   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    0.9889    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    2.0721    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    3.3300    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    4.3585    1.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    3.5610    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    4.8198    1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740    2.4873    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203    2.7530    0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323    1.2125    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -2.5602    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -3.0060    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -3.9289    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -5.2289    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -5.7114    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -4.9696    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -3.8513    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -3.1493   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -3.2746   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -1.5486   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    2.2774   -3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    4.2514   -3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    4.5359   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    2.3445    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    0.1370    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    1.8826    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    4.1806    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    5.5718    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1075    1.9719    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226    0.4442    0.0399 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
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  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
 13  4  1  0
 25 17  1  0
 34 26  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 18 45  1  0
 20 46  1  0
 22 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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.672   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.672   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003   8.470   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   21                                                       
CONECT    6    1    2   18                                                  
CONECT    7    3    4   19                                                  
CONECT    8    1   13   22                                                  
CONECT    9    2   13   23                                                  
CONECT   10    3   14   24                                                  
CONECT   11    4   14   25                                                  
CONECT   12    5   15   32                                                  
CONECT   13    8    9   26                                                  
CONECT   14   10   11   27                                                  
CONECT   15   12   16   28                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   20   33                                                  
CONECT   18    6   30   33                                                  
CONECT   19    7   31   34                                                  
CONECT   20   17   32   34                                                  
CONECT   21    5                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   12   20                                                       
CONECT   33   17   18                                                       
CONECT   34   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0039178
HETATM    1  O1  UNL     1      -3.416  -1.332   0.032  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.736  -0.334   0.382  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.369  -0.600   0.594  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.809  -1.873   0.429  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.306  -2.357   1.584  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.558  -3.388   1.528  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.158  -4.377   2.615  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.138  -4.849   2.433  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.726  -4.088   0.232  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.023  -4.651   0.196  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.598  -3.251  -0.998  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.283  -3.902  -1.870  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.130  -1.838  -0.733  1.00  0.00           C  
HETATM   14  O7  UNL     1       1.155  -0.914  -0.676  1.00  0.00           O  
HETATM   15  C8  UNL     1       1.348   0.151  -1.541  1.00  0.00           C  
HETATM   16  O8  UNL     1       0.469   0.215  -2.434  1.00  0.00           O  
HETATM   17  C9  UNL     1       2.443   1.079  -1.422  1.00  0.00           C  
HETATM   18  C10 UNL     1       2.578   2.112  -2.310  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.625   3.026  -2.222  1.00  0.00           C  
HETATM   20  O9  UNL     1       3.789   4.081  -3.106  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.546   2.882  -1.211  1.00  0.00           C  
HETATM   22  O10 UNL     1       5.620   3.769  -1.070  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.428   1.844  -0.301  1.00  0.00           C  
HETATM   24  O11 UNL     1       5.344   1.701   0.704  1.00  0.00           O  
HETATM   25  C14 UNL     1       3.363   0.943  -0.419  1.00  0.00           C  
HETATM   26  C15 UNL     1      -3.291   0.989   0.558  1.00  0.00           C  
HETATM   27  C16 UNL     1      -2.532   2.072   0.941  1.00  0.00           C  
HETATM   28  C17 UNL     1      -3.044   3.330   1.112  1.00  0.00           C  
HETATM   29  O12 UNL     1      -2.204   4.358   1.500  1.00  0.00           O  
HETATM   30  C18 UNL     1      -4.366   3.561   0.901  1.00  0.00           C  
HETATM   31  O13 UNL     1      -4.907   4.820   1.067  1.00  0.00           O  
HETATM   32  C19 UNL     1      -5.174   2.487   0.510  1.00  0.00           C  
HETATM   33  O14 UNL     1      -6.520   2.753   0.302  1.00  0.00           O  
HETATM   34  C20 UNL     1      -4.632   1.212   0.342  1.00  0.00           C  
HETATM   35  H1  UNL     1      -1.652  -2.560   0.115  1.00  0.00           H  
HETATM   36  H2  UNL     1       1.570  -3.006   1.860  1.00  0.00           H  
HETATM   37  H3  UNL     1       0.305  -3.929   3.619  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.850  -5.229   2.535  1.00  0.00           H  
HETATM   39  H5  UNL     1      -1.108  -5.711   1.952  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.050  -4.970   0.214  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.635  -3.851   0.169  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.551  -3.149  -1.572  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.632  -3.275  -2.569  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.496  -1.549  -1.609  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.882   2.277  -3.130  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.151   4.251  -3.874  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.704   4.536  -1.746  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.117   2.345   0.800  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.310   0.137   0.324  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.461   1.883   1.112  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.223   4.181   1.655  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.296   5.572   1.349  1.00  0.00           H  
HETATM   53  H19 UNL     1      -7.107   1.972   0.018  1.00  0.00           H  
HETATM   54  H20 UNL     1      -5.323   0.444   0.040  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4
CONECT    4    5   13   35
CONECT    5    6
CONECT    6    7    9   36
CONECT    7    8   37   38
CONECT    8   39
CONECT    9   10   11   40
CONECT   10   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   44
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   25
CONECT   18   19   45
CONECT   19   20   21   21
CONECT   20   46
CONECT   21   22   23
CONECT   22   47
CONECT   23   24   25   25
CONECT   24   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

HMDB0039178
     RDKit          3D
1,2-Digalloyl-beta-D-glucopyranose
 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.4156   -1.3323    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -0.3339    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.6003    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -1.8731    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -2.3573    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -3.3879    1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -4.3766    2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -4.8494    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -4.0880    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -4.6511    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -3.2512   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -3.9024   -1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.8384   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.9140   -0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    0.1508   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    0.2154   -2.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    1.0795   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    2.1124   -2.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    3.0262   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    4.0815   -3.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    2.8820   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.7689   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    1.8436   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    1.7014    0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    0.9426   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    0.9889    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    2.0721    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    3.3300    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    4.3585    1.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    3.5610    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    4.8198    1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740    2.4873    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203    2.7530    0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323    1.2125    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -2.5602    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -3.0060    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -3.9289    3.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -5.2289    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -5.7114    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -4.9696    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -3.8513    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -3.1493   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -3.2746   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -1.5486   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    2.2774   -3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    4.2514   -3.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    4.5359   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    2.3445    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    0.1370    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    1.8826    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    4.1806    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    5.5718    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1075    1.9719    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226    0.4442    0.0399 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
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  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
 13  4  1  0
 25 17  1  0
 34 26  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 18 45  1  0
 20 46  1  0
 22 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
1,2-Digalloyl-b-D-glucopyranose	Generator
1,2-Digalloyl-β-D-glucopyranose	Generator
4,5-Dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₀H₂₀O₁₄

Average Molecular Weight

484.3644

Monoisotopic Molecular Weight

484.085305348

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

115713-50-3

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

InChI Identifier

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

InChI Key

FNEQBVHIJSMWKC-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
Hexose monosaccharide
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
Dicarboxylic acid or derivatives
Oxane
Benzenoid
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039178)
Cytoplasm (HMDB: HMDB0039178)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039178)

Source

Exogenous

Food

Food (HMDB: HMDB0039178)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039178)

Not Available

Nutrient (HMDB: HMDB0039178)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	169 - 170 °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	2.49 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.24	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.6	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	44.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.507	31661259
DarkChem	[M-H]-	201.881	31661259
DeepCCS	[M+H]+	201.14	30932474
DeepCCS	[M-H]-	198.745	30932474
DeepCCS	[M-2H]-	231.628	30932474
DeepCCS	[M+Na]+	207.053	30932474
AllCCS	[M+H]+	205.0	32859911
AllCCS	[M+H-H2O]+	203.0	32859911
AllCCS	[M+NH4]+	206.8	32859911
AllCCS	[M+Na]+	207.3	32859911
AllCCS	[M-H]-	199.2	32859911
AllCCS	[M+Na-2H]-	199.7	32859911
AllCCS	[M+HCOO]-	200.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Digalloyl-beta-D-glucopyranose	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5837.1	Standard polar	33892256
1,2-Digalloyl-beta-D-glucopyranose	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4539.1	Standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4452.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2-Digalloyl-beta-D-glucopyranose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4549.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4586.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4511.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)=CC(O)=C1O	4588.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C=C1O	4512.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4596.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4562.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4434.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4304.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4452.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4348.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4363.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4384.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C2O)=CC(O)=C1O	4306.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4254.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4428.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4460.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4452.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4389.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4347.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1O	4361.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1O	4382.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #23	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	4475.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	4435.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	4387.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	4489.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4529.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4428.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4459.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4407.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4302.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4353.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	4301.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	4248.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	4321.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4396.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	4287.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	4351.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4459.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4304.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4203.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4250.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4117.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4281.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4230.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4205.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4112.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4286.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4230.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4165.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4114.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O)=CC(O)=C1O	4166.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	4235.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O)=CC(O)=C1O	4116.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4096.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4051.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4251.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4258.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4118.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #36	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4124.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4113.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #38	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4132.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	4096.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	4163.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	4050.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4304.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4282.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4228.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4287.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4228.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4251.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #47	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	4257.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	4321.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4396.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	4163.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	4127.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	4289.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4184.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	4074.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	4042.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	4111.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4178.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	4040.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	4105.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4318.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	4028.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	4000.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	4040.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	4074.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4105.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	4062.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	4108.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4260.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	4182.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	4216.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4273.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	4178.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4234.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4317.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	4027.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4259.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4099.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4032.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4205.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4165.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4052.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4027.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4052.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	4029.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4037.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	4217.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4028.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4190.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4037.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4010.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4037.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	4013.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4034.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4024.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4180.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4062.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4274.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4024.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3995.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3993.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	3964.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O)=CC(O)=C1O	4064.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3999.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4032.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #57	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4037.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4037.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4026.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	4043.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4035.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4023.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3999.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4204.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4164.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4189.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4179.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	4002.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	4181.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4237.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	3984.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	4050.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4190.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	3960.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	3926.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	3973.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4027.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	3996.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #17	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	4030.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #18	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4163.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #19	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	3980.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	3948.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #20	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	3988.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #21	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4054.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #22	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	3971.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #23	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4025.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #24	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4111.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #25	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4044.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #26	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	3947.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #27	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	4010.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #28	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4051.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #29	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	3995.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	4100.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #30	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4029.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #31	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4044.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #32	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4054.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #33	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	4098.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #34	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4167.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #35	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4189.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #36	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4161.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	3984.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	3969.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3983.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	4168.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3971.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	3979.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	3974.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4105.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	3992.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4004.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3985.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3984.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	3959.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3994.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	3991.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3984.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	3968.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3984.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3972.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3969.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	3946.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3970.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3968.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3967.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	3936.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	3958.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3969.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3936.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3980.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3973.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3982.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3966.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4104.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	3986.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4053.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	4008.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4840.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4832.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4801.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)=CC(O)=C1O	4833.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C=C1O	4800.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4865.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4834.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4866.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4776.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4849.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4792.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4826.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4840.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C(O)C2O)=CC(O)=C1O	4778.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4813.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4857.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4872.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4848.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4838.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4790.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4824.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4838.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	4941.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	4866.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O	4837.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4937.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4988.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4857.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4871.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4805.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4917.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4930.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	4915.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	4870.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4919.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4962.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4892.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4929.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(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	5071.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4888.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4833.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4874.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4819.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4891.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4850.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4837.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4828.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4889.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4849.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4836.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4799.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C(O)C2O)=CC(O)=C1O	4837.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	4859.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C(O)C2O)=CC(O)=C1O	4801.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4885.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4850.2	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4868.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4861.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4821.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4916.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4829.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4938.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4886.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O	4830.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4849.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4889.1	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4889.7	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4847.9	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4888.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4847.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4866.4	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4859.5	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4919.3	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4962.8	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	4830.6	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O	4890.0	Semi standard non polar	33892256
1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4894.0	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 - 1,2-Digalloyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-6924300000-4f2076c0565695ba5465	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose GC-MS (2 TMS) - 70eV, Positive	splash10-0w29-2911103000-ae9bf1e53e5fcee6574e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose GC-MS (TBDMS_3_23) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose GC-MS ("1,2-Digalloyl-beta-D-glucopyranose,3TBDMS,#23" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0gbi-0917700000-de8a9c0befaeff438da8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0uxr-0913200000-dfbaffbf38d2c7b05146	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0udi-2900000000-eaf0c27d4cdf6c8edde3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-00lr-0927800000-50bb2627a2fc4b6de920	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014i-0912100000-dbcf1eae0ab79ad33aaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-016r-1900000000-b15eed994fa2b98c9402	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-001i-0105900000-1f7b0b3bedc44e8481cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-07xr-1974200000-012550fe5ede5e86aebb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-00or-2900100000-3bf5219cb268aacf48b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0002-0193100000-274e76327016ec5858ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0udr-2900000000-d03593f8395f154c122e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Digalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0udi-5900200000-9bdf5dd450b798658efa	2021-09-22	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

FDB018706

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14034255

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

1,2-Digalloyl-beta-D-glucopyranose → 6-[5-({[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
1,2-Digalloyl-beta-D-glucopyranose → 6-[4-({[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
1,2-Digalloyl-beta-D-glucopyranose → 6-[5-({[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
1,2-Digalloyl-beta-D-glucopyranose → 6-[4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

1,2,4-Trigalloyl-beta-D-glucopyranose → 1,2-Digalloyl-beta-D-glucopyranose	details
1,2-Digalloyl-beta-D-glucopyranose → 2-Galloylglucose	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

1,2-Digalloyl-beta-D-glucopyranose → [4-({[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid	details
1,2-Digalloyl-beta-D-glucopyranose → [4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid	details

Showing metabocard for 1,2-Digalloyl-beta-D-glucopyranose (HMDB0039178)

MOL for HMDB0039178 (1,2-Digalloyl-beta-D-glucopyranose)

3D MOL for HMDB0039178 (1,2-Digalloyl-beta-D-glucopyranose)

3D SDF for HMDB0039178 (1,2-Digalloyl-beta-D-glucopyranose)

3D-SDF for HMDB0039178 (1,2-Digalloyl-beta-D-glucopyranose)

PDB for HMDB0039178 (1,2-Digalloyl-beta-D-glucopyranose)

3D PDB for HMDB0039178 (1,2-Digalloyl-beta-D-glucopyranose)

SMILES for HMDB0039178 (1,2-Digalloyl-beta-D-glucopyranose)

INCHI for HMDB0039178 (1,2-Digalloyl-beta-D-glucopyranose)

Structure for HMDB0039178 (1,2-Digalloyl-beta-D-glucopyranose)

3D Structure for HMDB0039178 (1,2-Digalloyl-beta-D-glucopyranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions