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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:43:47 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039315

Secondary Accession Numbers

HMDB39315

Metabolite Identification

Common Name

4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside]

Description

4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] has been detected, but not quantified in, green vegetables. This could make 4-(4-hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside].

Structure

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


  Mrv0541 05061311002D          

 45 48  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 25  1  0  0  0  0
 44 32  1  0  0  0  0
 45 30  1  0  0  0  0
 45 31  1  0  0  0  0
M  END

HMDB0039315
     RDKit          3D
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside]
 77 80  0  0  0  0  0  0  0  0999 V2000
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 44 76  1  0
 45 77  1  0
M  END


  Mrv0541 05061311002D          

 45 48  0  0  0  0            999 V2000
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  3  2  1  0  0  0  0
  9  4  1  0  0  0  0
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 45 30  1  0  0  0  0
 45 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039315

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3/b13-8+

> <INCHI_KEY>
QIEOAEKNEKYVTH-MDWZMJQESA-N

> <FORMULA>
C32H32O13

> <MOLECULAR_WEIGHT>
624.5887

> <EXACT_MASS>
624.18429111

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
63.369844725836856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.128484158

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.414221652394783

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.080015346715529

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649840290838065

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
156.95630000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039315
     RDKit          3D
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside]
 77 80  0  0  0  0  0  0  0  0999 V2000
   -7.5468   -1.5044   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6860   -2.4284   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9904   -3.3460    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -1.8995    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 77  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  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668   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 -11.550   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2    3   17                                                       
CONECT    3    2   18                                                       
CONECT    4    9   19                                                       
CONECT    5   10   19                                                       
CONECT    6   11   18                                                       
CONECT    7   12   18                                                       
CONECT    8   13   19                                                       
CONECT    9    4   21                                                       
CONECT   10    5   21                                                       
CONECT   11    6   22                                                       
CONECT   12    7   22                                                       
CONECT   13    8   26                                                       
CONECT   14   20   23                                                       
CONECT   15   20   24                                                       
CONECT   16   25   42                                                       
CONECT   17    1    2   33                                                  
CONECT   18    3    6    7                                                  
CONECT   19    4    5    8                                                  
CONECT   20   14   15   31                                                  
CONECT   21    9   10   34                                                  
CONECT   22   11   12   43                                                  
CONECT   23   14   27   35                                                  
CONECT   24   15   27   36                                                  
CONECT   25   16   28   44                                                  
CONECT   26   13   37   42                                                  
CONECT   27   23   24   38                                                  
CONECT   28   25   29   39                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   32   45                                                  
CONECT   31   20   41   45                                                  
CONECT   32   30   43   44                                                  
CONECT   33   17                                                            
CONECT   34   21                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   31                                                            
CONECT   42   16   26                                                       
CONECT   43   22   32                                                       
CONECT   44   25   32                                                       
CONECT   45   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0039315
HETATM    1  C1  UNL     1      -7.547  -1.504  -2.452  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.568  -2.299  -1.598  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.704  -2.200  -0.398  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.569  -3.096  -2.308  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.640  -3.839  -1.424  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.820  -3.038  -0.508  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.126  -2.849   0.819  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.303  -2.047   1.599  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.177  -1.448   1.018  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.404  -0.670   1.831  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.248   0.033   1.517  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.769  -0.454   2.377  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.043  -0.028   1.911  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.558  -1.147   1.075  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.793  -1.098   0.508  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.405  -0.390  -0.452  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.779   0.478  -1.076  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.814  -0.641  -0.767  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.495  -1.562  -0.110  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.913  -1.866  -0.375  1.00  0.00           C  
HETATM   21  C16 UNL     1       8.566  -2.846   0.358  1.00  0.00           C  
HETATM   22  C17 UNL     1       9.874  -3.171   0.157  1.00  0.00           C  
HETATM   23  C18 UNL     1      10.623  -2.512  -0.819  1.00  0.00           C  
HETATM   24  O6  UNL     1      11.950  -2.835  -1.030  1.00  0.00           O  
HETATM   25  C19 UNL     1       9.984  -1.541  -1.550  1.00  0.00           C  
HETATM   26  C20 UNL     1       8.655  -1.223  -1.332  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.941   1.302   1.275  1.00  0.00           C  
HETATM   28  O7  UNL     1       3.120   2.065   1.378  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.892   2.182   1.993  1.00  0.00           C  
HETATM   30  O8  UNL     1       1.343   2.471   3.279  1.00  0.00           O  
HETATM   31  C23 UNL     1      -0.452   1.481   1.991  1.00  0.00           C  
HETATM   32  O9  UNL     1      -1.330   2.202   1.188  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.495   2.792   1.600  1.00  0.00           C  
HETATM   34  O10 UNL     1      -2.809   2.677   2.814  1.00  0.00           O  
HETATM   35  C25 UNL     1      -3.391   3.541   0.724  1.00  0.00           C  
HETATM   36  C26 UNL     1      -3.127   3.717  -0.619  1.00  0.00           C  
HETATM   37  C27 UNL     1      -3.980   4.428  -1.448  1.00  0.00           C  
HETATM   38  O11 UNL     1      -3.717   4.607  -2.801  1.00  0.00           O  
HETATM   39  C28 UNL     1      -5.138   4.995  -0.960  1.00  0.00           C  
HETATM   40  O12 UNL     1      -6.006   5.716  -1.788  1.00  0.00           O  
HETATM   41  C29 UNL     1      -5.408   4.824   0.381  1.00  0.00           C  
HETATM   42  O13 UNL     1      -6.578   5.398   0.870  1.00  0.00           O  
HETATM   43  C30 UNL     1      -4.553   4.114   1.200  1.00  0.00           C  
HETATM   44  C31 UNL     1      -1.878  -1.637  -0.292  1.00  0.00           C  
HETATM   45  C32 UNL     1      -2.686  -2.428  -1.071  1.00  0.00           C  
HETATM   46  H1  UNL     1      -7.029  -0.576  -2.795  1.00  0.00           H  
HETATM   47  H2  UNL     1      -8.470  -1.288  -1.878  1.00  0.00           H  
HETATM   48  H3  UNL     1      -7.835  -2.124  -3.316  1.00  0.00           H  
HETATM   49  H4  UNL     1      -6.141  -3.804  -2.987  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.015  -2.454  -3.046  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.913  -4.384  -2.105  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.145  -4.673  -0.877  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.990  -3.346   1.230  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.549  -1.899   2.647  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.096  -0.009   0.486  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.667  -0.004   2.856  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.449  -2.137   1.614  1.00  0.00           H  
HETATM   58  H13 UNL     1       1.813  -1.272   0.212  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.290  -0.061  -1.545  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.948  -2.104   0.658  1.00  0.00           H  
HETATM   61  H16 UNL     1       7.992  -3.371   1.128  1.00  0.00           H  
HETATM   62  H17 UNL     1      10.406  -3.929   0.714  1.00  0.00           H  
HETATM   63  H18 UNL     1      12.662  -2.343  -0.511  1.00  0.00           H  
HETATM   64  H19 UNL     1      10.561  -1.013  -2.323  1.00  0.00           H  
HETATM   65  H20 UNL     1       8.219  -0.457  -1.937  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.661   1.265   0.217  1.00  0.00           H  
HETATM   67  H22 UNL     1       2.874   2.972   1.039  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.877   3.134   1.426  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.511   2.604   3.831  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.761   1.400   3.053  1.00  0.00           H  
HETATM   71  H26 UNL     1      -2.210   3.273  -1.027  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.917   4.250  -3.278  1.00  0.00           H  
HETATM   73  H28 UNL     1      -6.848   6.120  -1.401  1.00  0.00           H  
HETATM   74  H29 UNL     1      -6.877   5.338   1.829  1.00  0.00           H  
HETATM   75  H30 UNL     1      -4.765   3.979   2.254  1.00  0.00           H  
HETATM   76  H31 UNL     1      -1.001  -1.171  -0.742  1.00  0.00           H  
HETATM   77  H32 UNL     1      -2.430  -2.567  -2.113  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7    7   45
CONECT    7    8   53
CONECT    8    9    9   54
CONECT    9   10   44
CONECT   10   11
CONECT   11   12   31   55
CONECT   12   13
CONECT   13   14   27   56
CONECT   14   15   57   58
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   59
CONECT   19   20   60
CONECT   20   21   21   26
CONECT   21   22   61
CONECT   22   23   23   62
CONECT   23   24   25
CONECT   24   63
CONECT   25   26   26   64
CONECT   26   65
CONECT   27   28   29   66
CONECT   28   67
CONECT   29   30   31   68
CONECT   30   69
CONECT   31   32   70
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   71
CONECT   37   38   39   39
CONECT   38   72
CONECT   39   40   41
CONECT   40   73
CONECT   41   42   43   43
CONECT   42   74
CONECT   43   75
CONECT   44   45   45   76
CONECT   45   77
END

HMDB0039315
     RDKit          3D
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside]
 77 80  0  0  0  0  0  0  0  0999 V2000
   -7.5468   -1.5044   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684   -2.2987   -1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7045   -2.2005   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688   -3.0956   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -3.8391   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -3.0379   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -2.8494    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -2.0467    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -1.4478    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -0.6705    1.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    0.0335    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694   -0.4543    2.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -0.0277    1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -1.1474    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -1.0981    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.3903   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    0.4776   -1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -0.6413   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953   -1.5624   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -1.8659   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -2.8456    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8743   -3.1706    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6232   -2.5121   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9504   -2.8349   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9843   -1.5406   -1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552   -1.2233   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    1.3023    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    2.0649    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    2.1815    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    2.4712    3.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.4808    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    2.2019    1.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    2.7920    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    2.6770    2.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    3.5413    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    3.7174   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    4.4283   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    4.6068   -2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375    4.9951   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0059    5.7158   -1.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    4.8239    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784    5.3983    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    4.1138    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -1.6374   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -2.4284   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0291   -0.5755   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4697   -1.2876   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8346   -2.1245   -3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412   -3.8039   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -2.4538   -3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130   -4.3838   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454   -4.6731   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -3.3460    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -1.8995    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -0.0092    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -0.0044    2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -2.1371    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -1.2722    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -0.0610   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483   -2.1043    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922   -3.3708    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4062   -3.9291    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618   -2.3432   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615   -1.0133   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2187   -0.4565   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.2650    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.9719    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    3.1342    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    2.6035    3.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    1.3995    3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    3.2733   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173    4.2499   -3.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    6.1197   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8767    5.3382    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    3.9786    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -1.1707   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -2.5673   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 20 21  2  0
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 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
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 39 41  1  0
 41 42  1  0
 41 43  2  0
  9 44  1  0
 44 45  2  0
 45  6  1  0
 31 11  1  0
 43 35  1  0
 26 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  7 53  1  0
  8 54  1  0
 11 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 36 71  1  0
 38 72  1  0
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 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₂H₃₂O₁₃

Average Molecular Weight

624.5887

Monoisotopic Molecular Weight

624.18429111

IUPAC Name

4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

105274-16-6

SMILES

CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

InChI Identifier

InChI=1S/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3/b13-8+

InChI Key

QIEOAEKNEKYVTH-MDWZMJQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Coumaric acid ester
Galloyl ester
Gallic acid or derivatives
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Oxane
Benzenoid
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Secondary alcohol
Carboxylic acid ester
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039315)

Cellular substructure

Membrane (HMDB: HMDB0039315)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039315)

Source

Exogenous

Food

Food (HMDB: HMDB0039315)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039315)

Not Available

Nutrient (HMDB: HMDB0039315)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	134 - 136 °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	0.043 g/L	ALOGPS
logP	3.87	ALOGPS
logP	4.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	156.96 m³·mol⁻¹	ChemAxon
Polarizability	63.37 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]+	238.813	30932474
DeepCCS	[M-H]-	236.927	30932474
DeepCCS	[M-2H]-	270.166	30932474
DeepCCS	[M+Na]+	244.424	30932474
AllCCS	[M+H]+	240.5	32859911
AllCCS	[M+H-H2O]+	239.5	32859911
AllCCS	[M+NH4]+	241.4	32859911
AllCCS	[M+Na]+	241.6	32859911
AllCCS	[M-H]-	230.7	32859911
AllCCS	[M+Na-2H]-	232.9	32859911
AllCCS	[M+HCOO]-	235.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside]	CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	7896.4	Standard polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside]	CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5142.7	Standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside]	CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5721.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5741.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5738.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5751.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5712.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5632.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TMS,isomer #6	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5911.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TMS,isomer #7	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5764.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5631.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #10	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5804.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #11	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5658.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #12	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5590.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #13	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5524.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #14	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5802.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #15	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5636.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5562.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5482.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #18	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5747.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #19	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5560.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5624.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #20	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5664.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #21	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5479.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5556.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5478.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #5	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5817.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #6	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5610.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5673.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #8	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5594.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5534.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5536.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5376.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #11	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5311.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #12	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5577.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #13	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5402.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #14	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5535.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #15	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5355.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5487.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5411.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #18	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5696.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #19	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5554.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5429.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #20	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5428.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #21	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5376.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #22	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5603.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #23	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5459.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #24	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5557.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #25	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5408.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #26	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5411.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #27	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5361.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #28	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5593.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #29	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5440.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5393.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #30	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5545.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #31	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5385.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #32	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5354.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #33	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5574.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #34	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5406.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #35	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5501.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #36	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5342.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #4	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5665.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #5	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5505.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5405.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5373.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #8	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5649.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],3TMS,isomer #9	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5489.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	6003.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	6004.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	6012.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TBDMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5968.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TBDMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	5892.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TBDMS,isomer #6	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6157.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],1TBDMS,isomer #7	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6000.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	6120.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #10	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6283.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #11	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6091.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #12	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	6075.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #13	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	5997.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #14	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6284.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #15	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6089.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	6034.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5980.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #18	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6233.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #19	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6031.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	6124.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #20	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6170.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #21	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	5986.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	6058.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	6014.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #5	CC(=CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6297.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #6	C=C(CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6095.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #7	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	6148.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #8	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	6068.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside],2TBDMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	5999.1	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 - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-2930411000-796120289a728c130396	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (1 TMS) - 70eV, Positive	splash10-0fwc-5962347000-ceaf64b0e29e25942ac3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	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 - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 10V, Positive-QTOF	splash10-05mk-0900202000-b0a1b799886db7d7bb1e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 20V, Positive-QTOF	splash10-014j-0900000000-8a0deeffbc6fad7981c5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 40V, Positive-QTOF	splash10-014j-0900000000-ef484a9846b7ef1f15ac	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 10V, Negative-QTOF	splash10-03dj-0900101000-8ac176b804530f1591ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 20V, Negative-QTOF	splash10-03di-0900000000-91f933030bf1582e3648	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 40V, Negative-QTOF	splash10-03xs-1900000000-bd86c5b21b863710e987	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 10V, Positive-QTOF	splash10-06r2-0910405000-0791457b2be4f25f7a11	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 20V, Positive-QTOF	splash10-0a4j-0520936000-9fb42665f19e1e46061f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 40V, Positive-QTOF	splash10-014j-0900110000-4c5ed8e09d9d7d00d8d3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 10V, Negative-QTOF	splash10-00di-0400209000-141cc53d6ccb2ddf8cbe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 20V, Negative-QTOF	splash10-014i-0900202000-8854ed5dcfd9a65682e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] 40V, Negative-QTOF	splash10-014i-1900000000-d1faa5aadcb00b3ddab8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB018865

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

14345587

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] (HMDB0039315)

MOL for HMDB0039315 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside])

3D MOL for HMDB0039315 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside])

3D SDF for HMDB0039315 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside])

3D-SDF for HMDB0039315 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside])

PDB for HMDB0039315 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside])

3D PDB for HMDB0039315 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside])

SMILES for HMDB0039315 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside])

INCHI for HMDB0039315 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside])

Structure for HMDB0039315 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside])

3D Structure for HMDB0039315 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra