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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:33:07 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039182

Secondary Accession Numbers

HMDB39182

Metabolite Identification

Common Name

1,2,6-Trigalloyl-beta-D-glucopyranose

Description

1,2,6-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). 1,2,6-Trigalloyl-beta-D-glucopyranose has been detected, but not quantified in, several different foods, such as fruits, garden rhubarbs (Rheum rhabarbarum), pomegranates (Punica granatum), and red raspberries (Rubus idaeus). This could make 1,2,6-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 1,2,6-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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    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
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 42  7  1  0  0  0  0
 42 24  1  0  0  0  0
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 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

HMDB0039182
     RDKit          3D
1,2,6-Trigalloyl-beta-D-glucopyranose
 69 72  0  0  0  0  0  0  0  0999 V2000
    4.5965   -1.2609    1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -1.2398    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.5025   -0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    0.3241   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -0.2098   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    0.7851   -0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.8228    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0820    2.9961    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0232   -2.6536    1.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1900   -4.3914    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.8353    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310552D          

 45 48  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    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
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 23  1  0  0  0  0
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 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 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>
HMDB0039182

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC1COC(=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)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)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>
LLENXGNWVNSBQG-UHFFFAOYSA-N

> <FORMULA>
C27H24O18

> <MOLECULAR_WEIGHT>
636.4687

> <EXACT_MASS>
636.096263964

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.20094637451304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.821272432999999

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.105347544202118

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.627954483844167

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489022485695125

> <JCHEM_POLAR_SURFACE_AREA>
310.66

> <JCHEM_REFRACTIVITY>
143.2175

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039182
     RDKit          3D
1,2,6-Trigalloyl-beta-D-glucopyranose
 69 72  0  0  0  0  0  0  0  0999 V2000
    4.5965   -1.2609    1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -1.2398    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.5025   -0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    0.3241   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -0.2098   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    0.7851   -0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.8228    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.8628    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    2.9961    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    3.1264    2.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    4.0296    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    5.1569    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    6.1490    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    7.2593    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    5.9659    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    6.9281   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    4.8443   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    4.7098   -1.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    3.8922   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.4600    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.7400    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -0.9765    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -0.9220    1.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -1.2647   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -1.4867    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014   -1.7630   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7896   -1.9803    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6021   -1.8290   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7883   -2.1119   -2.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076   -1.6093   -2.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872   -1.6715   -3.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -1.3298   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -1.6428    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -2.6536    1.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -1.1391    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.6041    2.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.0842    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347   -2.1051   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180   -2.8516   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -2.8863   -2.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3515   -3.6204   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4592   -4.4039   -0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8967   -3.6208    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   -4.3853    1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936   -2.8502    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.9971   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    1.0986    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -0.8131   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    1.1959    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    5.2796    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    7.9748    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127    6.8095   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    3.8893   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    3.0092   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -0.4646    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -1.4404    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6374   -2.1805    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761   -2.1571   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -1.5087   -4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -1.1588   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -2.0089   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -2.6083    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -2.0654    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -1.0423    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   -1.5053   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664   -2.3312   -3.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7852   -4.3903   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -4.3914    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.8353    2.2321 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
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 20 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  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
 35  5  1  0
 45 37  1  0
 19 11  1  0
 32 24  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
 25 56  1  0
 27 57  1  0
 29 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.672  10.780   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      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -20.005   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -17.338  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -16.004   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -18.672   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -20.005  11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -18.672   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -14.671   6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.337   6.160   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   21   43                                                  
CONECT   18   11   12   34                                                  
CONECT   19   13   14   35                                                  
CONECT   20   15   16   36                                                  
CONECT   21   17   22   37                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   27   44                                                  
CONECT   24    8   39   42                                                  
CONECT   25    9   40   44                                                  
CONECT   26   10   41   45                                                  
CONECT   27   23   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    HMDB0039182
HETATM    1  O1  UNL     1       4.596  -1.261   1.777  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.983  -1.240   0.595  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.376  -0.502  -0.331  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.308   0.324  -0.348  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.937  -0.210  -0.231  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.962   0.785  -0.328  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.014   0.823   0.646  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.921   1.863   0.359  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.082   2.996   1.114  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.350   3.126   2.133  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.060   4.030   0.769  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.208   5.157   1.531  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.127   6.149   1.226  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.218   7.259   2.044  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.915   5.966   0.098  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.838   6.928  -0.237  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.792   4.844  -0.690  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.607   4.710  -1.810  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.857   3.892  -0.331  1.00  0.00           C  
HETATM   20  C12 UNL     1      -0.666  -0.460   0.975  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.807  -0.740   0.159  1.00  0.00           O  
HETATM   22  C13 UNL     1      -3.057  -0.976   0.718  1.00  0.00           C  
HETATM   23  O10 UNL     1      -3.088  -0.922   1.975  1.00  0.00           O  
HETATM   24  C14 UNL     1      -4.242  -1.265  -0.080  1.00  0.00           C  
HETATM   25  C15 UNL     1      -5.444  -1.487   0.552  1.00  0.00           C  
HETATM   26  C16 UNL     1      -6.601  -1.763  -0.141  1.00  0.00           C  
HETATM   27  O11 UNL     1      -7.790  -1.980   0.535  1.00  0.00           O  
HETATM   28  C17 UNL     1      -6.602  -1.829  -1.520  1.00  0.00           C  
HETATM   29  O12 UNL     1      -7.788  -2.112  -2.225  1.00  0.00           O  
HETATM   30  C18 UNL     1      -5.408  -1.609  -2.170  1.00  0.00           C  
HETATM   31  O13 UNL     1      -5.387  -1.671  -3.562  1.00  0.00           O  
HETATM   32  C19 UNL     1      -4.239  -1.330  -1.452  1.00  0.00           C  
HETATM   33  C20 UNL     1       0.260  -1.643   0.781  1.00  0.00           C  
HETATM   34  O14 UNL     1       0.023  -2.654   1.676  1.00  0.00           O  
HETATM   35  C21 UNL     1       1.723  -1.139   0.891  1.00  0.00           C  
HETATM   36  O15 UNL     1       1.789  -0.604   2.161  1.00  0.00           O  
HETATM   37  C22 UNL     1       6.158  -2.084   0.283  1.00  0.00           C  
HETATM   38  C23 UNL     1       6.635  -2.105  -0.991  1.00  0.00           C  
HETATM   39  C24 UNL     1       7.718  -2.852  -1.388  1.00  0.00           C  
HETATM   40  O16 UNL     1       8.217  -2.886  -2.677  1.00  0.00           O  
HETATM   41  C25 UNL     1       8.352  -3.620  -0.431  1.00  0.00           C  
HETATM   42  O17 UNL     1       9.459  -4.404  -0.764  1.00  0.00           O  
HETATM   43  C26 UNL     1       7.897  -3.621   0.857  1.00  0.00           C  
HETATM   44  O18 UNL     1       8.519  -4.385   1.830  1.00  0.00           O  
HETATM   45  C27 UNL     1       6.794  -2.850   1.224  1.00  0.00           C  
HETATM   46  H1  UNL     1       3.414   0.997  -1.260  1.00  0.00           H  
HETATM   47  H2  UNL     1       3.423   1.099   0.508  1.00  0.00           H  
HETATM   48  H3  UNL     1       1.767  -0.813  -1.197  1.00  0.00           H  
HETATM   49  H4  UNL     1       0.520   1.196   1.589  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.584   5.280   2.405  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.910   7.975   1.787  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.413   6.810  -1.048  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.518   3.889  -2.386  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.769   3.009  -0.962  1.00  0.00           H  
HETATM   55  H10 UNL     1      -0.937  -0.465   2.052  1.00  0.00           H  
HETATM   56  H11 UNL     1      -5.474  -1.440   1.636  1.00  0.00           H  
HETATM   57  H12 UNL     1      -8.637  -2.181   0.057  1.00  0.00           H  
HETATM   58  H13 UNL     1      -7.776  -2.157  -3.225  1.00  0.00           H  
HETATM   59  H14 UNL     1      -4.506  -1.509  -4.039  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.306  -1.159  -1.963  1.00  0.00           H  
HETATM   61  H16 UNL     1       0.161  -2.009  -0.259  1.00  0.00           H  
HETATM   62  H17 UNL     1      -0.900  -2.608   2.008  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.307  -2.065   0.817  1.00  0.00           H  
HETATM   64  H19 UNL     1       1.201  -1.042   2.812  1.00  0.00           H  
HETATM   65  H20 UNL     1       6.149  -1.505  -1.758  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.766  -2.331  -3.383  1.00  0.00           H  
HETATM   67  H22 UNL     1       9.785  -4.390  -1.728  1.00  0.00           H  
HETATM   68  H23 UNL     1       8.190  -4.391   2.783  1.00  0.00           H  
HETATM   69  H24 UNL     1       6.419  -2.835   2.232  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   46   47
CONECT    5    6   35   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   33   55
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   32
CONECT   25   26   56
CONECT   26   27   28   28
CONECT   27   57
CONECT   28   29   30
CONECT   29   58
CONECT   30   31   32   32
CONECT   31   59
CONECT   32   60
CONECT   33   34   35   61
CONECT   34   62
CONECT   35   36   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

HMDB0039182
     RDKit          3D
1,2,6-Trigalloyl-beta-D-glucopyranose
 69 72  0  0  0  0  0  0  0  0999 V2000
    4.5965   -1.2609    1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -1.2398    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.5025   -0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    0.3241   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -0.2098   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    0.7851   -0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.8228    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.8628    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    2.9961    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    3.1264    2.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    4.0296    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    5.1569    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    6.1490    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    7.2593    2.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    5.9659    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    6.9281   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    4.8443   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    4.7098   -1.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    3.8922   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.4600    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.7400    0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -0.9765    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -0.9220    1.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -1.2647   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -1.4867    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014   -1.7630   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7896   -1.9803    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6021   -1.8290   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7883   -2.1119   -2.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076   -1.6093   -2.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872   -1.6715   -3.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -1.3298   -1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -1.6428    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -2.6536    1.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -1.1391    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.6041    2.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.0842    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347   -2.1051   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180   -2.8516   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172   -2.8863   -2.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3515   -3.6204   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4592   -4.4039   -0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8967   -3.6208    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   -4.3853    1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936   -2.8502    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.9971   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    1.0986    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -0.8131   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    1.1959    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    5.2796    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    7.9748    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127    6.8095   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    3.8893   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    3.0092   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -0.4646    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -1.4404    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6374   -2.1805    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7761   -2.1571   -3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -1.5087   -4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -1.1588   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -2.0089   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -2.6083    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -2.0654    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -1.0423    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   -1.5053   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664   -2.3312   -3.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7852   -4.3903   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -4.3914    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.8353    2.2321 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
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 20 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  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
 35  5  1  0
 45 37  1  0
 19 11  1  0
 32 24  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
 25 56  1  0
 27 57  1  0
 29 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 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
1,2,6-Trigalloyl-b-D-glucopyranose	Generator
1,2,6-Trigalloyl-β-D-glucopyranose	Generator
1,2,6-Tri-O-galloyl-beta-D-glucose	HMDB
1-O,2-O,6-O-Trigalloyl-beta-D-glucose	HMDB
beta-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate)	HMDB
[3,4-Dihydroxy-5,6-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-2-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

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

CAS Registry Number

79886-49-0

SMILES

OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC1COC(=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)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)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

LLENXGNWVNSBQG-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

a hydrolyzable tannin (CPD-8947 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039182)
Cytoplasm (HMDB: HMDB0039182)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039182)

Source

Exogenous

Exogenous (HMDB: HMDB0039182)

Food

Food (HMDB: HMDB0039182)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Berry

Red raspberry (FooDB: FOOD00162)

Fruits (FooDB: FOOD00871)

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Endogenous

Plant

Plant (HMDB: HMDB0039182)

Process

Not Available

Role

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	512.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.17 g/L	ALOGPS
logP	1.96	ALOGPS
logP	1.82	ChemAxon
logS	-2.7	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	59.2 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]+	242.312	31661259
DarkChem	[M-H]-	227.988	31661259
DeepCCS	[M+H]+	232.293	30932474
DeepCCS	[M-H]-	230.468	30932474
DeepCCS	[M-2H]-	263.709	30932474
DeepCCS	[M+Na]+	237.907	30932474
AllCCS	[M+H]+	231.1	32859911
AllCCS	[M+H-H2O]+	230.1	32859911
AllCCS	[M+NH4]+	232.0	32859911
AllCCS	[M+Na]+	232.2	32859911
AllCCS	[M-H]-	226.6	32859911
AllCCS	[M+Na-2H]-	228.2	32859911
AllCCS	[M+HCOO]-	230.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.61 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0209 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.5 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	220.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1648.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	70.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	114.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	93.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	594.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	493.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	909.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	741.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	211.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1599.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	343.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	512.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	300.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	713.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,6-Trigalloyl-beta-D-glucopyranose	OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC1COC(=O)C1=CC(O)=C(O)C(O)=C1	7835.6	Standard polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose	OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC1COC(=O)C1=CC(O)=C(O)C(O)=C1	5287.2	Standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose	OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC1COC(=O)C1=CC(O)=C(O)C(O)=C1	5956.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	6053.9	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6020.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6036.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	5982.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6036.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5983.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	6035.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	5982.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5923.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5879.2	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,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(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5867.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5879.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	5866.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5826.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5802.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5825.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	5801.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5866.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5795.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	5903.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5802.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5725.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5798.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=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	5726.4	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5825.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5802.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=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	5866.9	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=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	5797.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5800.0	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	5727.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5924.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5864.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5795.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5905.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5924.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	5904.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #7	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5970.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5877.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=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	5864.6	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5705.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5678.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,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(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	5629.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)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	5787.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5795.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5708.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5678.9	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5749.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5710.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5788.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5679.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5676.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5629.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5794.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5747.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5708.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5786.3	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5657.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5631.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5657.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5629.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5708.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5704.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5660.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5636.0	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2O)C=C1O	5591.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5633.9	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=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	5589.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5661.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5633.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5707.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5664.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5634.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5674.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #40	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5590.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5707.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5663.1	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5583.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5545.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5656.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5594.9	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #47	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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5657.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #48	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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5596.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5540.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5792.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	5462.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5618.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5552.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5652.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5591.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5651.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	5592.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5618.2	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5552.2	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5650.9	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5747.6	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	5540.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5463.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=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	5618.2	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=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	5552.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5458.9	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2O)C=C1O	5375.2	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5613.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5549.2	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5653.3	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	5593.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5707.0	Semi standard non polar	33892256
1,2,6-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(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5652.9	Semi standard non polar	33892256
1,2,6-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(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5593.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #72	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5620.2	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5554.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=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	5650.9	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5615.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5551.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #77	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	5651.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5680.1	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C)C=C1O	5631.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	6309.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6264.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6198.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #4	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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	6211.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6198.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6211.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	6196.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	6211.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	6359.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6295.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6270.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6295.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #13	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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6268.2	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	6243.4	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6221.9	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C2O)=CC(O)=C1O	6239.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)=CC(O)=C1O	6220.2	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6282.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6217.7	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6331.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	6222.2	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	6192.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	6217.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #23	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(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2O)C=C1O	6193.0	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6240.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6221.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6283.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6218.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #28	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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)=CC(O)=C1O	6218.5	Semi standard non polar	33892256
1,2,6-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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C=C1O	6194.3	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6362.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	6284.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	6214.6	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6331.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6361.5	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #6	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(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6331.0	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	6498.8	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=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	6294.1	Semi standard non polar	33892256
1,2,6-Trigalloyl-beta-D-glucopyranose,2TBDMS,isomer #9	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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6269.5	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 - 1,2,6-Trigalloyl-beta-D-glucopyranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0310900000-dc31a476600c836a9cf4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-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 - 1,2,6-Trigalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-014r-0530905000-5ec3a997328b37f7de83	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0gba-0950702000-f7dc769fd4f43bc0cebd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0udi-0920110000-2c288890a11e51190c97	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-014r-0910504000-1ee75d2a4a696230dd37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-014i-0920200000-a14a890a28f2f8c7d5b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-014i-0900000000-a3498ec95183d397a6bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-000i-0000509000-802f8d7308c719d69c67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-00kb-0593814000-409f25036a03cd988ace	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-00or-0900010000-4c0811c5ec2def5a95d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-0gba-0670901000-fc7fa4318856fde81341	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-0uy0-0930532000-6fe291ea4fd0fb54b0f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,6-Trigalloyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-0fvr-4911111000-bacd5a092ef3232ed990	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3357644

PDB ID

Not Available

ChEBI ID

27395

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1495411

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. 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

1,2,6-Trigalloyl-beta-D-glucopyranose → 2,6-Digalloylglucose	details
1,2,3,6-Tetragalloyl-beta-D-glucopyranose → 1,2,6-Trigalloyl-beta-D-glucopyranose	details

Showing metabocard for 1,2,6-Trigalloyl-beta-D-glucopyranose (HMDB0039182)

MOL for HMDB0039182 (1,2,6-Trigalloyl-beta-D-glucopyranose)

3D MOL for HMDB0039182 (1,2,6-Trigalloyl-beta-D-glucopyranose)

3D SDF for HMDB0039182 (1,2,6-Trigalloyl-beta-D-glucopyranose)

3D-SDF for HMDB0039182 (1,2,6-Trigalloyl-beta-D-glucopyranose)

PDB for HMDB0039182 (1,2,6-Trigalloyl-beta-D-glucopyranose)

3D PDB for HMDB0039182 (1,2,6-Trigalloyl-beta-D-glucopyranose)

SMILES for HMDB0039182 (1,2,6-Trigalloyl-beta-D-glucopyranose)

INCHI for HMDB0039182 (1,2,6-Trigalloyl-beta-D-glucopyranose)

Structure for HMDB0039182 (1,2,6-Trigalloyl-beta-D-glucopyranose)

3D Structure for HMDB0039182 (1,2,6-Trigalloyl-beta-D-glucopyranose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions