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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:35:12 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034687

Secondary Accession Numbers

HMDB34687

Metabolite Identification

Common Name

Resveratrol 4'-(6-galloylglucoside)

Description

Resveratrol 4'-(6-galloylglucoside) belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. Based on a literature review very few articles have been published on Resveratrol 4'-(6-galloylglucoside).

Structure

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

  Mrv0541 05061308002D          

 39 42  0  0  0  0            999 V2000
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M  END

HMDB0034687
     RDKit          3D
Resveratrol 4'-(6-galloylglucoside)
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M  END

  Mrv0541 05061308002D          

 39 42  0  0  0  0            999 V2000
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 39 21  1  0  0  0  0
 39 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034687

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O12/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1-

> <INCHI_KEY>
HQQSMUBDNVIUPF-UPHRSURJSA-N

> <FORMULA>
C27H26O12

> <MOLECULAR_WEIGHT>
542.4881

> <EXACT_MASS>
542.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.84282323987905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.718926676666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.189507255095796

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07074616771039

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491104813346213

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
135.36459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034687
     RDKit          3D
Resveratrol 4'-(6-galloylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    2.2065   -0.2834    1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.3351    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.5517    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -2.8291    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -3.2541    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -2.7700    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -2.7869   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.3270   -0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -1.4019   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -0.7196    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.2285    1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    0.6100    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    1.4936    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    2.3640    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264    2.6353   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4353    3.0565   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627    3.5042   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1899    3.9111   -1.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865    3.5569   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    3.1593   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    3.2114   -3.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    2.7015   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -0.0811   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.0461   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -4.1171   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -3.9471   -2.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -4.9608   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -4.6050   -2.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -4.7815    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -5.3638    1.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    0.9430    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    0.9843    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2018    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271    2.2502    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    3.3873    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.5836    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    3.3199    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    4.5147    1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    2.1419    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -3.5174    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -3.1374    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -2.9037   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -2.0223   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.9780    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    0.7308    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    1.4162    2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295    2.9772    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723    3.0314    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3880    4.9043   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    3.9096   -3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372    2.4143   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.4355   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900    0.1229   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -1.5719   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -4.6954   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -3.5057   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -6.0501   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -5.2425   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -5.1950    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -6.0718    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.1023    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836    3.1453   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    5.4381    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    4.5881    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    2.0777    2.0328 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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 29  5  1  0
 39 31  1  0
 24  9  1  0
 22 15  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 32 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 39 65  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  20.020   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1   14                                                       
CONECT    3    5   13                                                       
CONECT    4    6   13                                                       
CONECT    5    3   18                                                       
CONECT    6    4   18                                                       
CONECT    7   14   16                                                       
CONECT    8   14   17                                                       
CONECT    9   15   19                                                       
CONECT   10   15   20                                                       
CONECT   11   16   17                                                       
CONECT   12   21   37                                                       
CONECT   13    1    3    4                                                  
CONECT   14    2    7    8                                                  
CONECT   15    9   10   26                                                  
CONECT   16    7   11   28                                                  
CONECT   17    8   11   29                                                  
CONECT   18    5    6   38                                                  
CONECT   19    9   22   30                                                  
CONECT   20   10   22   31                                                  
CONECT   21   12   23   39                                                  
CONECT   22   19   20   32                                                  
CONECT   23   21   24   33                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   27   35                                                  
CONECT   26   15   36   37                                                  
CONECT   27   25   38   39                                                  
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   26                                                            
CONECT   37   12   26                                                       
CONECT   38   18   27                                                       
CONECT   39   21   27                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0034687
HETATM    1  O1  UNL     1       2.206  -0.283   1.890  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.385  -0.335   1.437  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.879  -1.552   1.153  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.404  -2.829   1.212  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.313  -3.254   0.313  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.059  -2.770   0.412  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.499  -2.787  -0.912  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.801  -2.327  -0.945  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.550  -1.402  -0.364  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.118  -0.720   0.779  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.900   0.228   1.370  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.170   0.610   0.903  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.931   1.494   1.708  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.794   2.364   1.303  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.126   2.635  -0.064  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.435   3.056  -0.342  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.863   3.504  -1.556  1.00  0.00           C  
HETATM   18  O5  UNL     1      -8.190   3.911  -1.777  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.986   3.557  -2.598  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.693   3.159  -2.389  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.778   3.211  -3.443  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.258   2.701  -1.139  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.574  -0.081  -0.225  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.823  -1.046  -0.856  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.577  -4.117  -1.553  1.00  0.00           C  
HETATM   26  O7  UNL     1       0.420  -3.947  -2.954  1.00  0.00           O  
HETATM   27  C20 UNL     1       1.755  -4.961  -1.301  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.845  -4.605  -2.110  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.252  -4.782   0.130  1.00  0.00           C  
HETATM   30  O9  UNL     1       1.422  -5.364   1.066  1.00  0.00           O  
HETATM   31  C22 UNL     1       4.093   0.943   1.269  1.00  0.00           C  
HETATM   32  C23 UNL     1       5.365   0.984   0.753  1.00  0.00           C  
HETATM   33  C24 UNL     1       6.050   2.202   0.586  1.00  0.00           C  
HETATM   34  O10 UNL     1       7.327   2.250   0.068  1.00  0.00           O  
HETATM   35  C25 UNL     1       5.439   3.387   0.947  1.00  0.00           C  
HETATM   36  O11 UNL     1       6.122   4.584   0.783  1.00  0.00           O  
HETATM   37  C26 UNL     1       4.166   3.320   1.461  1.00  0.00           C  
HETATM   38  O12 UNL     1       3.540   4.515   1.829  1.00  0.00           O  
HETATM   39  C27 UNL     1       3.492   2.142   1.628  1.00  0.00           C  
HETATM   40  H1  UNL     1       4.285  -3.517   0.987  1.00  0.00           H  
HETATM   41  H2  UNL     1       3.174  -3.137   2.302  1.00  0.00           H  
HETATM   42  H3  UNL     1       2.673  -2.904  -0.743  1.00  0.00           H  
HETATM   43  H4  UNL     1       1.157  -2.022  -1.461  1.00  0.00           H  
HETATM   44  H5  UNL     1      -0.156  -0.978   1.192  1.00  0.00           H  
HETATM   45  H6  UNL     1      -1.510   0.731   2.273  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.750   1.416   2.843  1.00  0.00           H  
HETATM   47  H8  UNL     1      -5.329   2.977   2.107  1.00  0.00           H  
HETATM   48  H9  UNL     1      -7.172   3.031   0.473  1.00  0.00           H  
HETATM   49  H10 UNL     1      -8.388   4.904  -1.612  1.00  0.00           H  
HETATM   50  H11 UNL     1      -6.293   3.910  -3.576  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.637   2.414  -4.082  1.00  0.00           H  
HETATM   52  H13 UNL     1      -3.216   2.436  -0.996  1.00  0.00           H  
HETATM   53  H14 UNL     1      -4.590   0.123  -0.632  1.00  0.00           H  
HETATM   54  H15 UNL     1      -3.188  -1.572  -1.762  1.00  0.00           H  
HETATM   55  H16 UNL     1      -0.328  -4.695  -1.188  1.00  0.00           H  
HETATM   56  H17 UNL     1      -0.456  -3.506  -3.049  1.00  0.00           H  
HETATM   57  H18 UNL     1       1.526  -6.050  -1.475  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.893  -5.242  -2.851  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.295  -5.195   0.180  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.944  -6.072   1.514  1.00  0.00           H  
HETATM   61  H22 UNL     1       5.903   0.102   0.448  1.00  0.00           H  
HETATM   62  H23 UNL     1       7.784   3.145  -0.034  1.00  0.00           H  
HETATM   63  H24 UNL     1       5.650   5.438   1.057  1.00  0.00           H  
HETATM   64  H25 UNL     1       2.622   4.588   2.209  1.00  0.00           H  
HETATM   65  H26 UNL     1       2.488   2.078   2.033  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4
CONECT    4    5   40   41
CONECT    5    6   29   42
CONECT    6    7
CONECT    7    8   25   43
CONECT    8    9
CONECT    9   10   10   24
CONECT   10   11   44
CONECT   11   12   12   45
CONECT   12   13   23
CONECT   13   14   14   46
CONECT   14   15   47
CONECT   15   16   16   22
CONECT   16   17   48
CONECT   17   18   19   19
CONECT   18   49
CONECT   19   20   50
CONECT   20   21   22   22
CONECT   21   51
CONECT   22   52
CONECT   23   24   24   53
CONECT   24   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   28   29   57
CONECT   28   58
CONECT   29   30   59
CONECT   30   60
CONECT   31   32   32   39
CONECT   32   33   61
CONECT   33   34   35   35
CONECT   34   62
CONECT   35   36   37
CONECT   36   63
CONECT   37   38   39   39
CONECT   38   64
CONECT   39   65
END

HMDB0034687
     RDKit          3D
Resveratrol 4'-(6-galloylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    2.2065   -0.2834    1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.3351    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.5517    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -2.8291    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -3.2541    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -2.7700    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -2.7869   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.3270   -0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -1.4019   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -0.7196    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.2285    1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    0.6100    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    1.4936    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    2.3640    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264    2.6353   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4353    3.0565   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627    3.5042   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1899    3.9111   -1.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865    3.5569   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    3.1593   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    3.2114   -3.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    2.7015   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -0.0811   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.0461   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -4.1171   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -3.9471   -2.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -4.9608   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -4.6050   -2.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -4.7815    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -5.3638    1.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934    0.9430    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    0.9843    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2018    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271    2.2502    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    3.3873    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.5836    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    3.3199    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    4.5147    1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    2.1419    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -3.5174    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -3.1374    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -2.9037   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -2.0223   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.9780    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    0.7308    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    1.4162    2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295    2.9772    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723    3.0314    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3880    4.9043   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    3.9096   -3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372    2.4143   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.4355   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900    0.1229   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -1.5719   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -4.6954   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -3.5057   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -6.0501   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -5.2425   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -5.1950    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -6.0718    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.1023    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836    3.1453   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    5.4381    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    4.5881    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    2.0777    2.0328 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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 29  5  1  0
 39 31  1  0
 24  9  1  0
 22 15  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 32 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 39 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₆O₁₂

Average Molecular Weight

542.4881

Monoisotopic Molecular Weight

542.142426296

IUPAC Name

(6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Traditional Name

(6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

64898-03-9

SMILES

OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C27H26O12/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1-

InChI Key

HQQSMUBDNVIUPF-UPHRSURJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034687)
Cytoplasm (HMDB: HMDB0034687)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034687)

Source

Exogenous

Exogenous (HMDB: HMDB0034687)

Food

Food (HMDB: HMDB0034687)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0034687)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034687)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	258 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.72	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.36 m³·mol⁻¹	ChemAxon
Polarizability	52.84 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
DeepCCS	[M+H]+	227.204	30932474
DeepCCS	[M-H]-	224.95	30932474
DeepCCS	[M-2H]-	258.19	30932474
DeepCCS	[M+Na]+	233.113	30932474
AllCCS	[M+H]+	224.3	32859911
AllCCS	[M+H-H2O]+	222.7	32859911
AllCCS	[M+NH4]+	225.8	32859911
AllCCS	[M+Na]+	226.2	32859911
AllCCS	[M-H]-	217.2	32859911
AllCCS	[M+Na-2H]-	218.6	32859911
AllCCS	[M+HCOO]-	220.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Resveratrol 4'-(6-galloylglucoside)	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O	7897.0	Standard polar	33892256
Resveratrol 4'-(6-galloylglucoside)	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O	5250.7	Standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside)	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O	5554.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Resveratrol 4'-(6-galloylglucoside),1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O	5393.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O)=CC(O)=C1O	5406.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O)C=C1O	5346.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)C=C2)=C1	5437.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5392.2	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C1O	5391.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5318.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5258.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)C=C2)=C1	5264.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5266.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5262.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	5361.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C=C2)=C1	5355.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C=C2)=C1	5358.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5324.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5258.5	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C=C2)=C1	5344.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #4	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C)C1O	5336.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O[Si](C)(C)C	5342.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C=C2)=C1	5341.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5331.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5317.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5357.2	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)C=C2)=C1	5148.5	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=C1	5229.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=C1	5249.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #12	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5285.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	5137.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C=C2)=C1	5174.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C=C2)=C1	5082.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)C=C2)=C1	5125.2	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)C=C2)=C1	5182.5	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5180.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5211.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5196.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5140.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5161.5	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5082.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5166.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #24	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	5097.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C=C2)=C1	5074.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C=C2)=C1	5109.2	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	5131.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	5189.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #29	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	5243.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5180.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=C1	5228.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5180.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5106.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C=C2)=C1	5089.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	5147.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5130.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	5205.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	4995.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5001.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5041.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	4986.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=C1	4995.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=C1	5021.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5057.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	5094.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #17	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	5137.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=C1	5178.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	5024.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)C=C2)=C1	5030.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #20	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	4957.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #21	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	4966.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #22	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	5009.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C=C2)=C1	5010.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)C=C2)=C1	5008.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)C=C2)=C1	5051.2	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)C=C2)=C1	4938.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)C=C2)=C1	4981.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=C1	5037.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5072.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)C=C2)=C1	4966.5	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5005.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5070.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5008.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #33	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	4968.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #34	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	4986.5	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=C1	4995.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #36	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	5097.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=C1	5034.5	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=C1	5068.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5122.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5096.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5039.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),4TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5069.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O	5682.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O)=CC(O)=C1O	5681.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O)C=C1O	5650.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)C=C2)=C1	5697.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5689.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C1O	5689.2	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5828.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5773.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O)C=C2)=C1	5766.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	5797.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	5792.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5838.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=C1	5864.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	5878.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5884.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5774.2	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=C1	5849.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5882.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5883.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)C=C2)=C1	5825.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	5858.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5847.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5843.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=C1	5842.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=C1	5899.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	5938.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5989.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5858.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)C=C2)=C1	5883.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)C=C2)=C1	5812.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=C1	5837.5	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	5870.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5896.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5910.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5908.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5838.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5878.2	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5802.2	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5852.8	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5864.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=C1	5814.0	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	5822.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	5839.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5876.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5920.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5878.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	5921.6	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5879.1	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5806.3	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=C1	5809.9	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5852.4	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	5831.7	Semi standard non polar	33892256
Resveratrol 4'-(6-galloylglucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5884.3	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 - Resveratrol 4'-(6-galloylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-3795020000-5bd08a364fe41cd0d98c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-00gi-4491506000-f937d5a3eec3774b544b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(6-galloylglucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	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 - Resveratrol 4'-(6-galloylglucoside) 10V, Positive-QTOF	splash10-004i-0492040000-b66b6b0ed5d233133eca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 20V, Positive-QTOF	splash10-004i-0490000000-f8bda0709773e128d5d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 40V, Positive-QTOF	splash10-0h00-0960000000-7b197b7afcecdb7219f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 10V, Negative-QTOF	splash10-00ou-0971050000-4f83497395fa3def9380	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 20V, Negative-QTOF	splash10-00or-0971000000-782d78d4b40af9064f29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 40V, Negative-QTOF	splash10-004i-1980000000-e94218cf6eacd8a79381	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 10V, Positive-QTOF	splash10-004i-0290000000-81140be8919b40abc1b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 20V, Positive-QTOF	splash10-0hr0-0592020000-119c8fd6a31071bed4f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 40V, Positive-QTOF	splash10-0j6s-0970100000-e207099b75d4c8e9b181	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 10V, Negative-QTOF	splash10-004i-0191040000-fe052857b9ac43cd5ef6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 20V, Negative-QTOF	splash10-004i-0392010000-9f8aae329d82685369d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(6-galloylglucoside) 40V, Negative-QTOF	splash10-004i-1920100000-83fd249514afd2dc3a61	2021-09-25	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

FDB013217

KNApSAcK ID

C00057484

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

131751610

PDB ID

Not Available

ChEBI ID

172736

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Resveratrol 4'-(6-galloylglucoside) (HMDB0034687)

MOL for HMDB0034687 (Resveratrol 4'-(6-galloylglucoside))

3D MOL for HMDB0034687 (Resveratrol 4'-(6-galloylglucoside))

3D SDF for HMDB0034687 (Resveratrol 4'-(6-galloylglucoside))

3D-SDF for HMDB0034687 (Resveratrol 4'-(6-galloylglucoside))

PDB for HMDB0034687 (Resveratrol 4'-(6-galloylglucoside))

3D PDB for HMDB0034687 (Resveratrol 4'-(6-galloylglucoside))

SMILES for HMDB0034687 (Resveratrol 4'-(6-galloylglucoside))

INCHI for HMDB0034687 (Resveratrol 4'-(6-galloylglucoside))

Structure for HMDB0034687 (Resveratrol 4'-(6-galloylglucoside))

3D Structure for HMDB0034687 (Resveratrol 4'-(6-galloylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra