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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:33:19 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039185

Secondary Accession Numbers

HMDB39185

Metabolite Identification

Common Name

1,4,6-Trigalloyl-beta-D-glucopyranose

Description

1,4,6-Trigalloyl-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). 1,4,6-Trigalloyl-beta-D-glucopyranose is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. 1,4,6-Trigalloyl-beta-D-glucopyranose has also been detected, but not quantified in, pomegranates (Punica granatum). This could make 1,4,6-trigalloyl-beta-D-glucopyranose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4,6-Trigalloyl-beta-D-glucopyranose.

Structure

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


  Mrv0541 05061310552D          

 45 48  0  0  0  0            999 V2000
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 45 27  1  0  0  0  0
M  END

HMDB0039185
     RDKit          3D
1,4,6-Trigalloyl-beta-D-glucopyranose
 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061310552D          

 45 48  0  0  0  0            999 V2000
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   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
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 31 14  1  0  0  0  0
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 33 16  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 24  2  0  0  0  0
 40 25  2  0  0  0  0
 41 26  2  0  0  0  0
 42  7  1  0  0  0  0
 42 24  1  0  0  0  0
 43 17  1  0  0  0  0
 43 27  1  0  0  0  0
 44 23  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 45 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039185

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2

> <INCHI_KEY>
SUAXOYITDJNGFM-UHFFFAOYSA-N

> <FORMULA>
C27H24O18

> <MOLECULAR_WEIGHT>
636.4687

> <EXACT_MASS>
636.096263964

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.09550686425126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.821272432999999

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.10595406866143

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.628564702493299

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902249763768

> <JCHEM_POLAR_SURFACE_AREA>
310.66

> <JCHEM_REFRACTIVITY>
143.2175

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039185
     RDKit          3D
1,4,6-Trigalloyl-beta-D-glucopyranose
 69 72  0  0  0  0  0  0  0  0999 V2000
   -0.8719   -4.0905   -0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -3.1639   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -1.9208    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.5868    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -0.0902    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    0.4162    1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    0.8325    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -0.1515    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    0.0238    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    1.1083    1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.9681    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -0.7057    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5915    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505   -1.2981    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775   -2.7874   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123   -3.6815   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -3.0648   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139   -4.2984   -1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -2.1729   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    1.3722   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.3106   -1.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    0.7033   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    1.4953   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    0.6027   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    1.9344    0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    2.4470    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    1.6899   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    3.8174    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    4.7161    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    6.0322    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    6.8955    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    6.4727    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    7.7589    1.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    5.5540    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    6.0178    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088    4.2863    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -3.4483   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -4.7255   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -5.0286   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873   -6.3140   -1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -4.0720   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0295   -4.3305   -1.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -2.7854   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -1.8261   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -2.4931   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -2.1604    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.7597   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -0.0120    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    1.6841    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    0.2363    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2548   -0.4210    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477   -3.4745   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291   -4.9694   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -2.4140   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    2.4720   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    0.3715   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.2967   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    2.4023   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.0326   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    4.4086    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    7.8326    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    8.4764    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2937    5.3848    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514    3.5915    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -5.5448   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588   -7.0945   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2633   -5.2669   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -0.8902   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -1.4802   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 24  5  1  0
 36 28  1  0
 45 37  1  0
 19 11  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
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 24 59  1  0
 29 60  1  0
 31 61  1  0
 33 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -18.672   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
CONECT    1    8   11                                                       
CONECT    2    8   12                                                       
CONECT    3    9   13                                                       
CONECT    4    9   14                                                       
CONECT    5   10   15                                                       
CONECT    6   10   16                                                       
CONECT    7   17   42                                                       
CONECT    8    1    2   24                                                  
CONECT    9    3    4   25                                                  
CONECT   10    5    6   26                                                  
CONECT   11    1   18   28                                                  
CONECT   12    2   18   29                                                  
CONECT   13    3   19   30                                                  
CONECT   14    4   19   31                                                  
CONECT   15    5   20   32                                                  
CONECT   16    6   20   33                                                  
CONECT   17    7   23   43                                                  
CONECT   18   11   12   34                                                  
CONECT   19   13   14   35                                                  
CONECT   20   15   16   36                                                  
CONECT   21   22   23   37                                                  
CONECT   22   21   27   38                                                  
CONECT   23   17   21   44                                                  
CONECT   24    8   39   42                                                  
CONECT   25    9   40   44                                                  
CONECT   26   10   41   45                                                  
CONECT   27   22   43   45                                                  
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42    7   24                                                       
CONECT   43   17   27                                                       
CONECT   44   23   25                                                       
CONECT   45   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0039185
HETATM    1  O1  UNL     1      -0.872  -4.091  -0.037  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.722  -3.164  -0.033  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.307  -1.921   0.363  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.007  -1.587   0.773  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.042  -0.090   1.110  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.136   0.416   1.527  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.055   0.832   0.626  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.058  -0.152   0.345  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.398   0.024   0.653  1.00  0.00           C  
HETATM   10  O5  UNL     1       4.703   1.108   1.201  1.00  0.00           O  
HETATM   11  C6  UNL     1       5.418  -0.968   0.371  1.00  0.00           C  
HETATM   12  C7  UNL     1       6.727  -0.706   0.713  1.00  0.00           C  
HETATM   13  C8  UNL     1       7.751  -1.592   0.480  1.00  0.00           C  
HETATM   14  O6  UNL     1       9.050  -1.298   0.834  1.00  0.00           O  
HETATM   15  C9  UNL     1       7.477  -2.787  -0.115  1.00  0.00           C  
HETATM   16  O7  UNL     1       8.512  -3.681  -0.350  1.00  0.00           O  
HETATM   17  C10 UNL     1       6.172  -3.065  -0.463  1.00  0.00           C  
HETATM   18  O8  UNL     1       5.914  -4.298  -1.072  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.148  -2.173  -0.227  1.00  0.00           C  
HETATM   20  C12 UNL     1       1.560   1.372  -0.671  1.00  0.00           C  
HETATM   21  O9  UNL     1       2.633   1.311  -1.584  1.00  0.00           O  
HETATM   22  C13 UNL     1       0.347   0.703  -1.226  1.00  0.00           C  
HETATM   23  O10 UNL     1      -0.222   1.495  -2.213  1.00  0.00           O  
HETATM   24  C14 UNL     1      -0.657   0.603  -0.079  1.00  0.00           C  
HETATM   25  O11 UNL     1      -1.001   1.934   0.269  1.00  0.00           O  
HETATM   26  C15 UNL     1      -2.272   2.447   0.172  1.00  0.00           C  
HETATM   27  O12 UNL     1      -3.181   1.690  -0.249  1.00  0.00           O  
HETATM   28  C16 UNL     1      -2.617   3.817   0.533  1.00  0.00           C  
HETATM   29  C17 UNL     1      -1.689   4.716   1.003  1.00  0.00           C  
HETATM   30  C18 UNL     1      -2.030   6.032   1.347  1.00  0.00           C  
HETATM   31  O13 UNL     1      -1.062   6.895   1.814  1.00  0.00           O  
HETATM   32  C19 UNL     1      -3.326   6.473   1.223  1.00  0.00           C  
HETATM   33  O14 UNL     1      -3.756   7.759   1.540  1.00  0.00           O  
HETATM   34  C20 UNL     1      -4.264   5.554   0.745  1.00  0.00           C  
HETATM   35  O15 UNL     1      -5.581   6.018   0.624  1.00  0.00           O  
HETATM   36  C21 UNL     1      -3.909   4.286   0.418  1.00  0.00           C  
HETATM   37  C22 UNL     1      -3.104  -3.448  -0.448  1.00  0.00           C  
HETATM   38  C23 UNL     1      -3.445  -4.726  -0.834  1.00  0.00           C  
HETATM   39  C24 UNL     1      -4.734  -5.029  -1.229  1.00  0.00           C  
HETATM   40  O16 UNL     1      -5.087  -6.314  -1.620  1.00  0.00           O  
HETATM   41  C25 UNL     1      -5.727  -4.072  -1.252  1.00  0.00           C  
HETATM   42  O17 UNL     1      -7.029  -4.330  -1.639  1.00  0.00           O  
HETATM   43  C26 UNL     1      -5.361  -2.785  -0.857  1.00  0.00           C  
HETATM   44  O18 UNL     1      -6.342  -1.826  -0.876  1.00  0.00           O  
HETATM   45  C27 UNL     1      -4.078  -2.493  -0.466  1.00  0.00           C  
HETATM   46  H1  UNL     1       0.219  -2.160   1.693  1.00  0.00           H  
HETATM   47  H2  UNL     1       0.747  -1.760  -0.033  1.00  0.00           H  
HETATM   48  H3  UNL     1      -0.784  -0.012   1.941  1.00  0.00           H  
HETATM   49  H4  UNL     1       2.623   1.684   1.113  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.993   0.236   1.189  1.00  0.00           H  
HETATM   51  H6  UNL     1       9.255  -0.421   1.270  1.00  0.00           H  
HETATM   52  H7  UNL     1       9.448  -3.475  -0.097  1.00  0.00           H  
HETATM   53  H8  UNL     1       6.629  -4.969  -1.259  1.00  0.00           H  
HETATM   54  H9  UNL     1       4.139  -2.414  -0.508  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.345   2.472  -0.569  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.921   0.371  -1.661  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.575  -0.297  -1.645  1.00  0.00           H  
HETATM   58  H13 UNL     1       0.177   2.402  -2.228  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.516   0.033  -0.430  1.00  0.00           H  
HETATM   60  H15 UNL     1      -0.642   4.409   1.118  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.296   7.833   2.061  1.00  0.00           H  
HETATM   62  H17 UNL     1      -3.154   8.476   1.888  1.00  0.00           H  
HETATM   63  H18 UNL     1      -6.294   5.385   0.280  1.00  0.00           H  
HETATM   64  H19 UNL     1      -4.651   3.591   0.050  1.00  0.00           H  
HETATM   65  H20 UNL     1      -2.736  -5.545  -0.850  1.00  0.00           H  
HETATM   66  H21 UNL     1      -4.459  -7.094  -1.647  1.00  0.00           H  
HETATM   67  H22 UNL     1      -7.263  -5.267  -1.918  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.120  -0.890  -0.600  1.00  0.00           H  
HETATM   69  H24 UNL     1      -3.805  -1.480  -0.159  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   46   47
CONECT    5    6   24   48
CONECT    6    7
CONECT    7    8   20   49
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   50
CONECT   13   14   15   15
CONECT   14   51
CONECT   15   16   17
CONECT   16   52
CONECT   17   18   19   19
CONECT   18   53
CONECT   19   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   59
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   36
CONECT   29   30   60
CONECT   30   31   32   32
CONECT   31   61
CONECT   32   33   34
CONECT   33   62
CONECT   34   35   36   36
CONECT   35   63
CONECT   36   64
CONECT   37   38   38   45
CONECT   38   39   65
CONECT   39   40   41   41
CONECT   40   66
CONECT   41   42   43
CONECT   42   67
CONECT   43   44   45   45
CONECT   44   68
CONECT   45   69
END

HMDB0039185
     RDKit          3D
1,4,6-Trigalloyl-beta-D-glucopyranose
 69 72  0  0  0  0  0  0  0  0999 V2000
   -0.8719   -4.0905   -0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -3.1639   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -1.9208    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.5868    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -0.0902    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    0.4162    1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    0.8325    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -0.1515    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    0.0238    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    1.1083    1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.9681    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -0.7057    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5915    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505   -1.2981    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775   -2.7874   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123   -3.6815   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -3.0648   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139   -4.2984   -1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -2.1729   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    1.3722   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.3106   -1.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    0.7033   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    1.4953   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    0.6027   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    1.9344    0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    2.4470    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    1.6899   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    3.8174    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    4.7161    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    6.0322    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    6.8955    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    6.4727    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    7.7589    1.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    5.5540    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    6.0178    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088    4.2863    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -3.4483   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -4.7255   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -5.0286   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873   -6.3140   -1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -4.0720   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0295   -4.3305   -1.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -2.7854   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -1.8261   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -2.4931   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -2.1604    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.7597   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -0.0120    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    1.6841    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    0.2363    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2548   -0.4210    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477   -3.4745   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291   -4.9694   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -2.4140   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    2.4720   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    0.3715   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.2967   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    2.4023   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.0326   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    4.4086    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    7.8326    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    8.4764    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2937    5.3848    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514    3.5915    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -5.5448   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588   -7.0945   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2633   -5.2669   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -0.8902   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -1.4802   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 24  5  1  0
 36 28  1  0
 45 37  1  0
 19 11  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 29 60  1  0
 31 61  1  0
 33 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4,6-Trigalloyl-b-D-glucopyranose	Generator
1,4,6-Trigalloyl-β-D-glucopyranose	Generator
1,4,6-Tri-O-galloyl-beta-D-glucose	HMDB
[4,5-Dihydroxy-3,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₄O₁₈

Average Molecular Weight

636.4687

Monoisotopic Molecular Weight

636.096263964

IUPAC Name

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

Traditional Name

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

CAS Registry Number

94513-58-3

SMILES

OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2

InChI Key

SUAXOYITDJNGFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
1,2-diol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
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: HMDB0039185)
Cytoplasm (HMDB: HMDB0039185)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039185)

Source

Exogenous

Food

Food (HMDB: HMDB0039185)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039185)

Not Available

Nutrient (HMDB: HMDB0039185)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	204 - 205 °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	1.14 g/L	ALOGPS
logP	1.97	ALOGPS
logP	1.82	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	310.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.22 m³·mol⁻¹	ChemAxon
Polarizability	59.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.258	31661259
DarkChem	[M-H]-	231.777	31661259
DeepCCS	[M+H]+	236.203	30932474
DeepCCS	[M-H]-	234.378	30932474
DeepCCS	[M-2H]-	267.619	30932474
DeepCCS	[M+Na]+	241.809	30932474
AllCCS	[M+H]+	231.3	32859911
AllCCS	[M+H-H2O]+	230.3	32859911
AllCCS	[M+NH4]+	232.2	32859911
AllCCS	[M+Na]+	232.5	32859911
AllCCS	[M-H]-	226.7	32859911
AllCCS	[M+Na-2H]-	228.3	32859911
AllCCS	[M+HCOO]-	230.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4,6-Trigalloyl-beta-D-glucopyranose	OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC(=O)C1=CC(O)=C(O)C(O)=C1	7822.0	Standard polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose	OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC(=O)C1=CC(O)=C(O)C(O)=C1	5208.9	Standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose	OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC(=O)C1=CC(O)=C(O)C(O)=C1	5949.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,4,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #1	C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	6065.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6021.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6041.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	5989.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6041.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5989.2	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6041.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	5989.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5944.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5871.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5859.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5873.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	5860.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5827.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5800.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5828.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	5800.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5868.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5799.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	5920.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5796.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5728.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	5800.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)C=C1O	5727.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5827.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5797.2	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5865.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5799.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5800.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5729.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5942.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5869.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5801.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5917.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5943.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	5918.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #7	C[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5989.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5873.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	5860.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5713.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5689.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	5641.2	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5794.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5800.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5713.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5684.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5758.2	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5718.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5793.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5688.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5691.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5640.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5802.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5758.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5721.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5793.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5653.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5630.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5658.2	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5628.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5706.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5717.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5665.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5626.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #32	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5583.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5628.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	5582.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5653.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5623.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5706.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5661.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5628.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5689.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #40	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5582.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5705.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5664.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5580.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5533.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)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	5650.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)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	5589.2	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5649.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5589.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5537.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5804.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	5442.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5616.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5548.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5655.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5593.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5655.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5594.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5615.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5549.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5648.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5759.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5533.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5440.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)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	5610.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)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	5546.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	5444.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #65	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5368.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5616.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5550.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #68	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5652.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5591.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5722.2	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5651.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5590.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #72	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5613.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5548.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)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	5648.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5618.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5552.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #77	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5649.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5686.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5642.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	6325.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6255.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6205.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	6217.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6203.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6217.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6205.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	6217.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6383.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6292.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6266.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6293.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6266.2	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	6242.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6221.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	6245.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	6222.8	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6282.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6217.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6349.7	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	6218.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	6193.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	6223.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)C=C1O	6192.9	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6243.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6219.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6284.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6214.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6222.5	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6194.4	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6381.1	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6283.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6218.2	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6349.6	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6382.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6349.0	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	6518.2	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6294.3	Semi standard non polar	33892256
1,4,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6266.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0311900000-16e97236a2fd0a82ee15	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	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 - 1,4,6-Trigalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-014r-0520907000-dc29de70f345ea39912b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0gi0-0920502000-6fe13b0cb61d6ad716c1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0uk9-1910100000-fe0cb657696c60f8dc33	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-00kr-0401609000-960c0dd4aa64537bba39	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014i-2930602000-4531d97604fab7b2061c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-014i-0900000000-a6898e7479b76f7ca3eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-014s-0310904000-62d397cba1cfdaa874c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0uxr-0920221000-a4df280a4594775fb381	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0002-2691101000-93bc44a8134306e4bc98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-00kr-0101609000-54208e292df1ba7883f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014i-0961713000-e6f51e4161375cc9df1f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4,6-Trigalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-004i-0900000000-bf8596cc923691f3cd0a	2021-09-23	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

FDB018713

KNApSAcK ID

C00035455

Chemspider ID

23170571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14284610

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1,4,6-Trigalloyl-beta-D-glucopyranose (HMDB0039185)

MOL for HMDB0039185 (1,4,6-Trigalloyl-beta-D-glucopyranose)

3D MOL for HMDB0039185 (1,4,6-Trigalloyl-beta-D-glucopyranose)

3D SDF for HMDB0039185 (1,4,6-Trigalloyl-beta-D-glucopyranose)

3D-SDF for HMDB0039185 (1,4,6-Trigalloyl-beta-D-glucopyranose)

PDB for HMDB0039185 (1,4,6-Trigalloyl-beta-D-glucopyranose)

3D PDB for HMDB0039185 (1,4,6-Trigalloyl-beta-D-glucopyranose)

SMILES for HMDB0039185 (1,4,6-Trigalloyl-beta-D-glucopyranose)

INCHI for HMDB0039185 (1,4,6-Trigalloyl-beta-D-glucopyranose)

Structure for HMDB0039185 (1,4,6-Trigalloyl-beta-D-glucopyranose)

3D Structure for HMDB0039185 (1,4,6-Trigalloyl-beta-D-glucopyranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra