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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:11:01 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040621

Secondary Accession Numbers

HMDB40621

Metabolite Identification

Common Name

3'-Glucosyl-2',4',6'-trihydroxyacetophenone

Description

3'-Glucosyl-2',4',6'-trihydroxyacetophenone 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. 3'-Glucosyl-2',4',6'-trihydroxyacetophenone has been detected, but not quantified in, herbs and spices. This could make 3'-glucosyl-2',4',6'-trihydroxyacetophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-Glucosyl-2',4',6'-trihydroxyacetophenone.

Structure

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

HMDB0040621
     RDKit          3D
3'-Glucosyl-2',4',6'-trihydroxyacetophenone
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.3494    0.0723   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -0.5733   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -1.7677   -1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.1376   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    1.4375    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    2.0549    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    2.1470    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    1.5533    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    2.3259    1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.2522    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -0.2666    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    0.5592   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -0.1041   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.9692   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.8910   -2.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -1.1429   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.6125   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -1.8881    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.3539    1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.6886    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.5382    1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -0.4632   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -1.7228   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730    0.9202   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -0.6725   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    0.2643    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    2.9887    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    3.1749    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    2.0381    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.0971    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.5789   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.4506   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    1.5167   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    2.7598   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -1.8896   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    0.2222    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -2.9714    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -0.4433    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -2.0261   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -2.4691    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -2.4656   -0.9221 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 22  4  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
M  END


  Mrv0541 05061311592D          

 23 24  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  7  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040621

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O9/c1-4(16)8-5(17)2-6(18)9(11(8)20)14-13(22)12(21)10(19)7(3-15)23-14/h2,7,10,12-15,17-22H,3H2,1H3

> <INCHI_KEY>
IWMUXTZLTOTAQO-UHFFFAOYSA-N

> <FORMULA>
C14H18O9

> <MOLECULAR_WEIGHT>
330.2873

> <EXACT_MASS>
330.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.97576526671958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}ethan-1-one

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-0.8371235353333332

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.38019452959163

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5887815770993825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926269402875

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
75.5218

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040621
     RDKit          3D
3'-Glucosyl-2',4',6'-trihydroxyacetophenone
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.3494    0.0723   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -0.5733   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -1.7677   -1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.1376   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    1.4375    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    2.0549    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    2.1470    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    1.5533    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    2.3259    1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.2522    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -0.2666    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    0.5592   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -0.1041   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.9692   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.8910   -2.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -1.1429   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.6125   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -1.8881    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.3539    1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.6886    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.5382    1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -0.4632   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -1.7228   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730    0.9202   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -0.6725   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    0.2643    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    2.9887    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    3.1749    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    2.0381    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.0971    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.5789   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.4506   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    1.5167   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    2.7598   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -1.8896   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    0.2222    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -2.9714    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -0.4433    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -2.0261   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -2.4691    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -2.4656   -0.9221 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 22  4  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   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  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5    6                                                       
CONECT    3    7   15                                                       
CONECT    4    1    8   16                                                  
CONECT    5    2    8   17                                                  
CONECT    6    2    9   18                                                  
CONECT    7    3   10   23                                                  
CONECT    8    4    5   11                                                  
CONECT    9    6   11   14                                                  
CONECT   10    7   12   19                                                  
CONECT   11    8    9   20                                                  
CONECT   12   10   13   21                                                  
CONECT   13   12   14   22                                                  
CONECT   14    9   13   23                                                  
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23    7   14                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0040621
HETATM    1  C1  UNL     1       5.349   0.072  -0.922  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.005  -0.573  -0.804  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.912  -1.768  -1.220  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.878   0.138  -0.242  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.068   1.437   0.188  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.305   2.055   0.087  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.040   2.147   0.723  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.790   1.553   0.835  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.220   2.326   1.390  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.573   0.252   0.412  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.767  -0.267   0.567  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.629   0.559  -0.167  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.402  -0.104  -1.084  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.254   0.969  -1.779  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.434   1.891  -2.398  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.312  -1.143  -0.485  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.502  -0.613  -0.022  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.535  -1.888   0.567  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.736  -1.354   1.840  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.031  -1.689   0.271  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.417  -2.538   1.221  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.639  -0.463  -0.135  1.00  0.00           C  
HETATM   23  O9  UNL     1       1.348  -1.723  -0.523  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.373   0.920  -1.609  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.080  -0.673  -1.362  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.754   0.264   0.094  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.460   2.989   0.391  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.211   3.175   1.057  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.158   2.038   1.539  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.070  -0.097   1.644  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.810  -0.579  -1.875  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.905   0.451  -2.501  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.878   1.517  -1.046  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.928   2.760  -2.457  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.570  -1.890  -1.281  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.426   0.222   0.468  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.776  -2.971   0.591  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.077  -0.443   1.846  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.918  -2.026  -0.756  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.852  -2.469   2.092  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.820  -2.466  -0.922  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5    5   22
CONECT    5    6    7
CONECT    6   27
CONECT    7    8    8   28
CONECT    8    9   10
CONECT    9   29
CONECT   10   11   22   22
CONECT   11   12   20   30
CONECT   12   13
CONECT   13   14   16   31
CONECT   14   15   32   33
CONECT   15   34
CONECT   16   17   18   35
CONECT   17   36
CONECT   18   19   20   37
CONECT   19   38
CONECT   20   21   39
CONECT   21   40
CONECT   22   23
CONECT   23   41
END

HMDB0040621
     RDKit          3D
3'-Glucosyl-2',4',6'-trihydroxyacetophenone
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.3494    0.0723   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -0.5733   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -1.7677   -1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.1376   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    1.4375    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    2.0549    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    2.1470    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    1.5533    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    2.3259    1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.2522    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -0.2666    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    0.5592   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -0.1041   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.9692   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.8910   -2.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -1.1429   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.6125   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -1.8881    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.3539    1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.6886    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.5382    1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -0.4632   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -1.7228   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730    0.9202   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -0.6725   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    0.2643    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    2.9887    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    3.1749    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    2.0381    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.0971    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.5789   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.4506   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    1.5167   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    2.7598   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -1.8896   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    0.2222    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -2.9714    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -0.4433    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -2.0261   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -2.4691    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -2.4656   -0.9221 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 22  4  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(3-Glucopyranosyl-2,4,6-trihydroxyphenyl)ethanone, 9ci	HMDB
2-((1-Methylpropyl)amino)ethanol	HMDB
2-Acetyl-4-b-D-glucopyranosyl-1,3,5-benzenetriol	HMDB

Chemical Formula

C₁₄H₁₈O₉

Average Molecular Weight

330.2873

Monoisotopic Molecular Weight

330.095082174

IUPAC Name

1-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}ethan-1-one

Traditional Name

1-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}ethanone

CAS Registry Number

88885-07-8

SMILES

CC(=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C(O)C=C1O

InChI Identifier

InChI=1S/C14H18O9/c1-4(16)8-5(17)2-6(18)9(11(8)20)14-13(22)12(21)10(19)7(3-15)23-14/h2,7,10,12-15,17-22H,3H2,1H3

InChI Key

IWMUXTZLTOTAQO-UHFFFAOYSA-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
Alkyl-phenylketone
Hexose monosaccharide
C-glycosyl compound
Acylphloroglucinol derivative
Phloroglucinol derivative
Benzenetriol
Acetophenone
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Dialkyl ether
Ether
Hydrocarbon derivative
Primary alcohol
Alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040621)
Cytoplasm (HMDB: HMDB0040621)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040621)

Source

Exogenous

Food

Food (HMDB: HMDB0040621)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040621)

Not Available

Nutrient (HMDB: HMDB0040621)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	167 - 169 °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	23.7 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-0.84	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	7.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.52 m³·mol⁻¹	ChemAxon
Polarizability	30.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.724	31661259
DarkChem	[M-H]-	172.664	31661259
DeepCCS	[M+H]+	171.656	30932474
DeepCCS	[M-H]-	169.298	30932474
DeepCCS	[M-2H]-	203.047	30932474
DeepCCS	[M+Na]+	178.285	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	179.9	32859911
AllCCS	[M+Na]+	180.7	32859911
AllCCS	[M-H]-	173.6	32859911
AllCCS	[M+Na-2H]-	173.6	32859911
AllCCS	[M+HCOO]-	173.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Glucosyl-2',4',6'-trihydroxyacetophenone	CC(=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C(O)C=C1O	4058.9	Standard polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone	CC(=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C(O)C=C1O	2745.4	Standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone	CC(=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C(O)C=C1O	2914.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TMS,isomer #1	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C	3016.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TMS,isomer #2	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1O	2991.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O	2997.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O	2998.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O	2982.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TMS,isomer #6	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O)C2O)=C1O	3050.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O	3027.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C	3000.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #10	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O	2915.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #11	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1O	2903.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #12	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O	2977.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #13	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O	2933.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #14	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	2940.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	2908.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #16	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O	2967.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #17	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O	2949.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #18	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2926.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #19	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O	2966.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #2	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C	2959.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #20	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O	2935.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #21	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O)C2O)=C1O	3000.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C	2922.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2931.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2927.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #6	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2918.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1O	2980.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #8	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1O	2945.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TMS,isomer #9	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O	2921.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C	2918.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #10	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2846.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #11	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2834.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #12	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2827.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #13	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2865.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #14	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2848.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2854.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #16	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1O	2873.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #17	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O	2912.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #18	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O	2892.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #19	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1O	2891.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C	2893.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #20	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O	2861.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #21	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O	2869.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #22	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1O	2839.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #23	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	2893.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #24	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	2879.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #25	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2874.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #26	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O	2892.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #27	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	2945.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #28	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	2910.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #29	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	2895.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2903.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #30	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	2865.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #31	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2938.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #32	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O	2903.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #33	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2927.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #34	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2878.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #35	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O	2883.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2898.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2898.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #6	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C	2839.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #7	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2854.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #8	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2865.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TMS,isomer #9	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2853.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C	2803.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #10	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2859.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #11	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2784.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #12	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2811.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #13	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2769.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #14	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2813.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #15	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2817.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #16	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2810.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #17	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2823.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #18	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2816.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #19	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2807.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2837.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #20	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2844.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #21	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O	2813.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #22	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O	2836.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #23	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1O	2795.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #24	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	2883.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #25	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	2870.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #26	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2867.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #27	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	2837.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #28	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	2826.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #29	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2824.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2856.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #30	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2880.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #31	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	2858.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #32	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	2847.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #33	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2913.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #34	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2859.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #35	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2843.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2836.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2842.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2825.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2825.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #8	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2859.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2857.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2784.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #10	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2867.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #11	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2799.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #12	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2810.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #13	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2794.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #14	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2815.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2849.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #16	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	2827.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #17	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	2829.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #18	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2826.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #19	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2882.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2831.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #20	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2828.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #21	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2845.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2779.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2830.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2836.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2830.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2845.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #8	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2849.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,5TMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2843.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,6TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2838.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,6TMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2849.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,6TMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2842.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,6TMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2834.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,6TMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2886.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,6TMS,isomer #6	CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2830.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,6TMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2839.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,7TMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2867.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TBDMS,isomer #1	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3263.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TBDMS,isomer #2	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O	3254.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TBDMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3295.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TBDMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3301.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TBDMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3294.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TBDMS,isomer #6	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O)C2O)=C1O	3275.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,1TBDMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O	3281.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3488.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #10	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3394.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #11	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3390.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #12	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3419.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #13	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3405.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #14	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3415.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3403.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #16	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3427.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #17	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3422.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #18	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3421.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #19	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3426.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #2	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3456.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #20	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3408.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #21	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O)C2O)=C1O	3435.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #3	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3409.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #4	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3398.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #5	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3406.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #6	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3406.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O	3433.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #8	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O	3398.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,2TBDMS,isomer #9	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3377.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3663.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #10	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3509.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #11	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3540.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #12	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3507.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #13	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3522.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #14	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3514.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #15	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3521.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #16	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O	3593.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #17	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3554.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #18	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3587.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #19	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3556.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3593.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #20	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3539.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #21	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3586.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #22	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3535.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #23	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3542.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #24	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3538.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #25	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3534.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #26	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3588.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #27	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3569.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #28	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3557.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #29	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3572.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3582.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #30	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3552.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #31	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3535.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #32	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3617.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #33	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3560.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #34	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3565.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #35	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3591.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3608.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3593.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #6	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3565.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #7	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3571.5	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #8	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3601.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,3TBDMS,isomer #9	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3580.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #1	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3707.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #10	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3695.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #11	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3660.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #12	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3723.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #13	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3660.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #14	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3709.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #15	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3697.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #16	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3710.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #17	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3657.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #18	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3650.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #19	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3644.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #2	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3730.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #20	CC(=O)C1=C(O)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3635.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #21	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3722.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #22	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3786.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #23	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3717.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #24	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3736.2	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #25	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3729.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #26	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3727.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #27	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3752.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #28	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3739.4	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #29	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3745.1	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #3	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3780.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #30	CC(=O)C1=C(O)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3707.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #31	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3768.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #32	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3750.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #33	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3721.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #34	CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3739.9	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #35	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3761.0	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #4	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3741.6	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #5	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3665.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #6	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3713.7	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #7	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3665.8	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #8	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3694.3	Semi standard non polar	33892256
3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TBDMS,isomer #9	CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3686.7	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 - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-007k-4973000000-909af9c6f913ff666f4d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (5 TMS) - 70eV, Positive	splash10-004i-0110349000-edc0eabe7b5ebb5d689b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_4_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_5_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_5_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_5_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_6_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_6_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_6_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TMS_7_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (TBDMS_4_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone GC-MS ("3'-Glucosyl-2',4',6'-trihydroxyacetophenone,4TMS,#16" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 10V, Positive-QTOF	splash10-01q9-0009000000-60bbb7c5835b74e828de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 20V, Positive-QTOF	splash10-03ea-3739000000-a15e1cba28d550220665	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 40V, Positive-QTOF	splash10-004j-2910000000-bab6d0c6d05a7ed9909e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 10V, Negative-QTOF	splash10-004i-0129000000-b28b0f34ea28ebaebe8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 20V, Negative-QTOF	splash10-02ti-4894000000-7ff09e7dc8b7947a40f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 40V, Negative-QTOF	splash10-05mp-6930000000-ac1b7c780e94188b312c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 10V, Positive-QTOF	splash10-001i-0009000000-bfb78b9d8fe186ba1423	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 20V, Positive-QTOF	splash10-03e9-0912000000-c6f2c4cb64fef8e9f395	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 40V, Positive-QTOF	splash10-03di-3920000000-a06b1ebfc03b7d6623e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 10V, Negative-QTOF	splash10-004i-0389000000-cdcc3ebb8d9aa7ee78a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 20V, Negative-QTOF	splash10-07xr-1951000000-4f791c41e7cfe67be585	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Glucosyl-2',4',6'-trihydroxyacetophenone 40V, Negative-QTOF	splash10-0a4i-7910000000-eb3a501c207151ac1460	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020412

KNApSAcK ID

C00055080

Chemspider ID

35014975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85305084

PDB ID

Not Available

ChEBI ID

167941

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 3'-Glucosyl-2',4',6'-trihydroxyacetophenone (HMDB0040621)

MOL for HMDB0040621 (3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

3D MOL for HMDB0040621 (3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

3D SDF for HMDB0040621 (3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

3D-SDF for HMDB0040621 (3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

PDB for HMDB0040621 (3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

3D PDB for HMDB0040621 (3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

SMILES for HMDB0040621 (3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

INCHI for HMDB0040621 (3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

Structure for HMDB0040621 (3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

3D Structure for HMDB0040621 (3'-Glucosyl-2',4',6'-trihydroxyacetophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra