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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:07:49 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039625

Secondary Accession Numbers

HMDB39625

Metabolite Identification

Common Name

2-Galloylglucose

Description

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

Structure

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

HMDB0039625
     RDKit          3D
2-Galloylglucose
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.8814   -0.7904    2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.3010    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.0257    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -0.1608    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    1.1849    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    2.1356   -0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    1.2168   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.0119    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    0.1363    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    1.0914    1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -0.9870   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -2.1872   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.1444   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -1.1484   -1.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.0783    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -0.4312    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -0.2098    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -0.5353    1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    0.3275   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5399    0.5231   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    0.6649   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    1.2151   -2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.4606   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.6039    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    1.5602    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    2.2123   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.2613    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -0.8641    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    0.3889   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    0.7289    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -0.5108   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -2.5540    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -2.1847   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.8030   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.8548    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -0.3878    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913    0.9198   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    1.4645   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.7300   -1.4315 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  4  1  0
 23 15  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END

  Mrv0541 05061311172D          

 23 24  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    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
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22  7  1  0  0  0  0
 22 13  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039625

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(13(21)22-7)23-12(20)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-19,21H,3H2

> <INCHI_KEY>
DZAITDYEHYKPKZ-UHFFFAOYSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.2601

> <EXACT_MASS>
332.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.560364724487762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.3479353343333333

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.993579808757614

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10113708716175

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981079852836211

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
71.68809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039625
     RDKit          3D
2-Galloylglucose
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.8814   -0.7904    2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.3010    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.0257    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -0.1608    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    1.1849    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    2.1356   -0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    1.2168   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.0119    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    0.1363    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    1.0914    1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -0.9870   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -2.1872   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.1444   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -1.1484   -1.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.0783    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -0.4312    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -0.2098    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -0.5353    1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    0.3275   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5399    0.5231   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    0.6649   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    1.2151   -2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.4606   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.6039    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    1.5602    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    2.2123   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.2613    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -0.8641    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    0.3889   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    0.7289    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -0.5108   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -2.5540    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -2.1847   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.8030   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.8548    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -0.3878    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913    0.9198   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    1.4645   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.7300   -1.4315 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  4  1  0
 23 15  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    7   14                                                       
CONECT    4    1    2   12                                                  
CONECT    5    1    8   15                                                  
CONECT    6    2    8   16                                                  
CONECT    7    3    9   22                                                  
CONECT    8    5    6   17                                                  
CONECT    9    7   10   18                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   13   23                                                  
CONECT   12    4   20   23                                                  
CONECT   13   11   21   22                                                  
CONECT   14    3                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    7   13                                                       
CONECT   23   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0039625
HETATM    1  O1  UNL     1      -0.881  -0.790   2.001  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.208  -0.301   0.889  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.193   0.026   0.022  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.180  -0.161   0.318  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.828   1.185   0.321  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.067   2.136  -0.387  1.00  0.00           O  
HETATM    7  O4  UNL     1       3.106   1.217  -0.168  1.00  0.00           O  
HETATM    8  C4  UNL     1       3.727   0.012   0.154  1.00  0.00           C  
HETATM    9  C5  UNL     1       5.233   0.136   0.156  1.00  0.00           C  
HETATM   10  O5  UNL     1       5.615   1.091   1.097  1.00  0.00           O  
HETATM   11  C6  UNL     1       3.238  -0.987  -0.864  1.00  0.00           C  
HETATM   12  O6  UNL     1       3.916  -2.187  -0.826  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.746  -1.144  -0.642  1.00  0.00           C  
HETATM   14  O7  UNL     1       1.055  -1.148  -1.855  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.600  -0.078   0.510  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.577  -0.431   1.435  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.893  -0.210   1.051  1.00  0.00           C  
HETATM   18  O8  UNL     1      -5.927  -0.535   1.918  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.209   0.328  -0.174  1.00  0.00           C  
HETATM   20  O9  UNL     1      -6.540   0.523  -0.497  1.00  0.00           O  
HETATM   21  C12 UNL     1      -4.214   0.665  -1.065  1.00  0.00           C  
HETATM   22  O10 UNL     1      -4.524   1.215  -2.321  1.00  0.00           O  
HETATM   23  C13 UNL     1      -2.894   0.461  -0.721  1.00  0.00           C  
HETATM   24  H1  UNL     1       1.215  -0.604   1.352  1.00  0.00           H  
HETATM   25  H2  UNL     1       1.858   1.560   1.371  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.159   2.212  -0.002  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.371  -0.261   1.178  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.645  -0.864   0.401  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.569   0.389  -0.860  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.670   0.729   1.999  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.340  -0.511  -1.882  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.838  -2.554   0.089  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.618  -2.185  -0.223  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.612  -0.803  -2.594  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.334  -0.855   2.402  1.00  0.00           H  
HETATM   36  H13 UNL     1      -6.893  -0.388   1.671  1.00  0.00           H  
HETATM   37  H14 UNL     1      -6.791   0.920  -1.399  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.813   1.465  -2.977  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.112   0.730  -1.431  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   13   24
CONECT    5    6    7   25
CONECT    6   26
CONECT    7    8
CONECT    8    9   11   27
CONECT    9   10   28   29
CONECT   10   30
CONECT   11   12   13   31
CONECT   12   32
CONECT   13   14   33
CONECT   14   34
CONECT   15   16   16   23
CONECT   16   17   35
CONECT   17   18   19   19
CONECT   18   36
CONECT   19   20   21
CONECT   20   37
CONECT   21   22   23   23
CONECT   22   38
CONECT   23   39
END

HMDB0039625
     RDKit          3D
2-Galloylglucose
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.8814   -0.7904    2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.3010    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.0257    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -0.1608    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    1.1849    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    2.1356   -0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    1.2168   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.0119    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    0.1363    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    1.0914    1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -0.9870   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -2.1872   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.1444   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -1.1484   -1.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.0783    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -0.4312    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -0.2098    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268   -0.5353    1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    0.3275   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5399    0.5231   -0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    0.6649   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    1.2151   -2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    0.4606   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.6039    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    1.5602    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    2.2123   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.2613    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -0.8641    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    0.3889   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    0.7289    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -0.5108   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -2.5540    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -2.1847   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.8030   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.8548    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -0.3878    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913    0.9198   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    1.4645   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.7300   -1.4315 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  4  1  0
 23 15  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₁₃H₁₆O₁₀

Average Molecular Weight

332.2601

Monoisotopic Molecular Weight

332.074346732

IUPAC Name

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

Traditional Name

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

CAS Registry Number

98917-85-2

SMILES

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

InChI Identifier

InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(13(21)22-7)23-12(20)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-19,21H,3H2

InChI Key

DZAITDYEHYKPKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
Hexose monosaccharide
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
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: HMDB0039625)
Cytoplasm (HMDB: HMDB0039625)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039625)

Source

Exogenous

Exogenous (HMDB: HMDB0039625)

Food

Food (HMDB: HMDB0039625)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039625)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039625)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	22.2 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.69 m³·mol⁻¹	ChemAxon
Polarizability	30.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.609	31661259
DarkChem	[M-H]-	174.512	31661259
DeepCCS	[M+H]+	171.72	30932474
DeepCCS	[M-H]-	169.362	30932474
DeepCCS	[M-2H]-	203.5	30932474
DeepCCS	[M+Na]+	179.026	30932474
AllCCS	[M+H]+	175.2	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	178.0	32859911
AllCCS	[M+Na]+	178.9	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Galloylglucose	OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4749.3	Standard polar	33892256
2-Galloylglucose	OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3451.3	Standard non polar	33892256
2-Galloylglucose	OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	2954.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Galloylglucose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3213.1	Semi standard non polar	33892256
2-Galloylglucose,1TMS,isomer #2	C[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3239.3	Semi standard non polar	33892256
2-Galloylglucose,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O)=C1O	3205.7	Semi standard non polar	33892256
2-Galloylglucose,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O)C2O)C=C1O	3192.9	Semi standard non polar	33892256
2-Galloylglucose,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3231.7	Semi standard non polar	33892256
2-Galloylglucose,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3223.6	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3147.8	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3059.4	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3066.8	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3094.4	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3074.6	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1O	3044.5	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1O	3054.3	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #16	C[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	3142.6	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	3095.7	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	3066.5	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #4	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	3124.2	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #5	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	3140.5	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #6	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3132.9	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #7	C[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3159.8	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)=CC(O)=C1O	3092.5	Semi standard non polar	33892256
2-Galloylglucose,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C=C1O	3056.8	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	2989.5	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #10	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	2956.4	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #11	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3078.5	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #12	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3063.9	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	2967.2	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C=C1O	2955.1	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	2972.4	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C=C1O	2966.7	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	2967.8	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	2946.6	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2970.4	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	2947.9	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2962.7	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2949.2	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2955.7	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2942.5	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2975.0	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2944.8	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	3071.5	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	3062.4	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #5	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	2963.5	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #6	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	2943.5	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #7	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	2966.6	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #8	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	2972.9	Semi standard non polar	33892256
2-Galloylglucose,3TMS,isomer #9	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	2955.0	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	2896.3	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #10	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	2902.3	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #11	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	2894.2	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #12	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	2884.9	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #13	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2934.8	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #14	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2905.4	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2912.0	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2898.2	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2934.4	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2911.5	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2939.7	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	2876.2	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2910.3	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2899.8	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2904.4	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2881.3	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2903.7	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2910.5	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	2902.3	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	2905.0	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #5	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	2895.6	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #6	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	2888.2	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #7	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3002.1	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #8	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	2889.1	Semi standard non polar	33892256
2-Galloylglucose,4TMS,isomer #9	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	2914.5	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	2874.6	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #10	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2908.8	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #11	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2897.1	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2892.0	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2885.9	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2913.8	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2898.3	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2889.6	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	2911.5	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	2900.8	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	2886.9	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #5	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	2882.0	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #6	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2881.1	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #7	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2883.0	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #8	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	2915.1	Semi standard non polar	33892256
2-Galloylglucose,5TMS,isomer #9	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	2875.1	Semi standard non polar	33892256
2-Galloylglucose,6TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	2891.2	Semi standard non polar	33892256
2-Galloylglucose,6TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	2880.4	Semi standard non polar	33892256
2-Galloylglucose,6TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2888.9	Semi standard non polar	33892256
2-Galloylglucose,6TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2886.4	Semi standard non polar	33892256
2-Galloylglucose,6TMS,isomer #5	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2894.4	Semi standard non polar	33892256
2-Galloylglucose,6TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2888.5	Semi standard non polar	33892256
2-Galloylglucose,7TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2900.4	Semi standard non polar	33892256
2-Galloylglucose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3504.4	Semi standard non polar	33892256
2-Galloylglucose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3499.3	Semi standard non polar	33892256
2-Galloylglucose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O)=C1O	3470.6	Semi standard non polar	33892256
2-Galloylglucose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O)C2O)C=C1O	3451.6	Semi standard non polar	33892256
2-Galloylglucose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3492.3	Semi standard non polar	33892256
2-Galloylglucose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3483.6	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3613.9	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3557.2	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3556.4	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3583.5	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3549.1	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3571.3	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3567.6	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3595.2	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	3548.4	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O	3546.0	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3585.3	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3596.5	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3605.0	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3624.7	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)=CC(O)=C1O	3579.6	Semi standard non polar	33892256
2-Galloylglucose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C=C1O	3567.7	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	3654.5	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3711.1	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3708.9	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3699.0	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3664.3	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3696.1	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3680.7	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3721.1	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3707.1	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3680.6	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3641.9	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O	3687.4	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3695.3	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3663.0	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3708.0	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3675.4	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3691.6	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3689.6	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3702.2	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3701.0	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	3681.2	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	3652.9	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3648.5	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3659.7	Semi standard non polar	33892256
2-Galloylglucose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3698.6	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	3815.4	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3840.4	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3807.3	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3801.0	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3790.6	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3867.9	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3768.4	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3831.7	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3837.7	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3798.1	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3858.2	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	3778.5	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3812.5	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3794.3	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3828.1	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3784.5	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3772.0	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3790.9	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3782.5	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3772.0	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3842.5	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3838.2	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3798.2	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	3763.1	Semi standard non polar	33892256
2-Galloylglucose,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3851.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Galloylglucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umu-9633000000-aba9a58204300719abc5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Galloylglucose GC-MS (5 TMS) - 70eV, Positive	splash10-004i-3603009000-ede87035edde20f86c9a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Galloylglucose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 10V, Positive-QTOF	splash10-0gx0-0906000000-32f49d7f00b158a3bfec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 20V, Positive-QTOF	splash10-0w29-1902000000-e8e20f426e5a08a0359b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 40V, Positive-QTOF	splash10-0udi-5900000000-58d4e97b9df583b0cc7a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 10V, Negative-QTOF	splash10-02ai-2936000000-05230801f18cfb229bde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 20V, Negative-QTOF	splash10-014i-2901000000-07eefc22e1241df70f74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 40V, Negative-QTOF	splash10-016r-3900000000-c1eb95621591d63207fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 10V, Negative-QTOF	splash10-001i-0549000000-020fb532ba6712c2a75d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 20V, Negative-QTOF	splash10-0j6r-1932000000-8d0cb77b4468ad389de0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 40V, Negative-QTOF	splash10-07fr-6910000000-d0872bb701cdb590a0a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 10V, Positive-QTOF	splash10-00kb-0269000000-11b52a24d5e7e202ba7d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 20V, Positive-QTOF	splash10-0ue9-0695000000-7af19509f99f5f806a4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloylglucose 40V, Positive-QTOF	splash10-0ufr-3900000000-ff3018222bfd9c3de0be	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019253

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14034252

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

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

Reactions

2-Galloylglucose → 6-[2,3-dihydroxy-5-({[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
2-Galloylglucose → 6-[2,6-dihydroxy-4-({[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Sulfotransferase 1A3

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

Reactions

2-Galloylglucose → [2,6-dihydroxy-4-({[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}carbonyl)phenyl]oxidanesulfonic acid	details

Showing metabocard for 2-Galloylglucose (HMDB0039625)

MOL for HMDB0039625 (2-Galloylglucose)

3D MOL for HMDB0039625 (2-Galloylglucose)

3D SDF for HMDB0039625 (2-Galloylglucose)

3D-SDF for HMDB0039625 (2-Galloylglucose)

PDB for HMDB0039625 (2-Galloylglucose)

3D PDB for HMDB0039625 (2-Galloylglucose)

SMILES for HMDB0039625 (2-Galloylglucose)

INCHI for HMDB0039625 (2-Galloylglucose)

Structure for HMDB0039625 (2-Galloylglucose)

3D Structure for HMDB0039625 (2-Galloylglucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions