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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:25:35 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035439

Secondary Accession Numbers

HMDB35439

Metabolite Identification

Common Name

3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside]

Description

3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and wheats (Triticum). This could make 3',4',5'-trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 05061308272D          

 46 50  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 16  1  0  0  0  0
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 46 20  1  0  0  0  0
 46 30  1  0  0  0  0
M  END

HMDB0035439
     RDKit          3D
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside]
 82 86  0  0  0  0  0  0  0  0999 V2000
   10.3491    1.1695    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061308272D          

 46 50  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0035439

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O16/c1-11-22(33)24(35)26(37)29(43-11)42-10-20-23(34)25(36)27(38)30(46-20)44-13-7-14(31)21-15(32)9-16(45-17(21)8-13)12-5-18(39-2)28(41-4)19(6-12)40-3/h5-9,11,20,22-27,29-31,33-38H,10H2,1-4H3

> <INCHI_KEY>
QVXXLWMUTXHCGR-UHFFFAOYSA-N

> <FORMULA>
C30H36O16

> <MOLECULAR_WEIGHT>
652.5972

> <EXACT_MASS>
652.200335104

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
64.73909983408157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.4547531139999999

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912168666169636

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.513978190494713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999992

> <JCHEM_REFRACTIVITY>
153.3366

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035439
     RDKit          3D
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside]
 82 86  0  0  0  0  0  0  0  0999 V2000
   10.3491    1.1695    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   12   18                                                       
CONECT    6   12   19                                                       
CONECT    7   13   14                                                       
CONECT    8   13   17                                                       
CONECT    9   15   16                                                       
CONECT   10   20   42                                                       
CONECT   11    1   22   43                                                  
CONECT   12    5    6   16                                                  
CONECT   13    7    8   44                                                  
CONECT   14    7   21   31                                                  
CONECT   15    9   21   32                                                  
CONECT   16    9   12   45                                                  
CONECT   17    8   21   45                                                  
CONECT   18    5   28   39                                                  
CONECT   19    6   28   40                                                  
CONECT   20   10   23   46                                                  
CONECT   21   14   15   17                                                  
CONECT   22   11   24   33                                                  
CONECT   23   20   25   34                                                  
CONECT   24   22   26   35                                                  
CONECT   25   23   27   36                                                  
CONECT   26   24   29   37                                                  
CONECT   27   25   30   38                                                  
CONECT   28   18   19   41                                                  
CONECT   29   26   42   43                                                  
CONECT   30   27   44   46                                                  
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39    2   18                                                       
CONECT   40    3   19                                                       
CONECT   41    4   28                                                       
CONECT   42   10   29                                                       
CONECT   43   11   29                                                       
CONECT   44   13   30                                                       
CONECT   45   16   17                                                       
CONECT   46   20   30                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0035439
HETATM    1  C1  UNL     1      10.349   1.170   0.055  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.901  -0.180  -0.124  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.552  -0.477  -0.192  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.570   0.491  -0.094  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.240   0.240  -0.157  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.204   1.257  -0.053  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.545   2.577   0.122  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.589   3.568   0.224  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.944   4.747   0.383  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.273   3.202   0.145  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.292   4.162   0.242  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.669   5.497   0.421  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.981   3.774   0.160  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.616   2.425  -0.021  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.724   2.180  -0.086  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.314   0.942  -0.256  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.167   0.712   0.790  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.370   0.083   0.429  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.066  -0.431   1.661  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.309  -0.909   1.412  1.00  0.00           O  
HETATM   21  C15 UNL     1      -6.258   0.023   1.015  1.00  0.00           C  
HETATM   22  O7  UNL     1      -7.115   0.122   2.141  1.00  0.00           O  
HETATM   23  C16 UNL     1      -8.417  -0.185   1.920  1.00  0.00           C  
HETATM   24  C17 UNL     1      -9.265   0.975   1.439  1.00  0.00           C  
HETATM   25  C18 UNL     1      -8.682  -1.464   1.159  1.00  0.00           C  
HETATM   26  O8  UNL     1      -9.900  -1.394   0.464  1.00  0.00           O  
HETATM   27  C19 UNL     1      -7.595  -1.787   0.150  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.618  -2.526   0.809  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.988  -0.411  -0.190  1.00  0.00           C  
HETATM   30  O10 UNL     1      -6.230  -0.470  -1.325  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.924  -1.122  -0.417  1.00  0.00           C  
HETATM   32  O11 UNL     1      -3.860  -2.123  -0.485  1.00  0.00           O  
HETATM   33  C22 UNL     1      -2.476  -0.596  -1.755  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.519  -0.725  -2.656  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.992   0.827  -1.625  1.00  0.00           C  
HETATM   36  O13 UNL     1      -2.950   1.787  -1.812  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.639   1.514  -0.110  1.00  0.00           C  
HETATM   38  C25 UNL     1       2.992   1.865  -0.032  1.00  0.00           C  
HETATM   39  O14 UNL     1       3.929   0.952  -0.124  1.00  0.00           O  
HETATM   40  C26 UNL     1       5.876  -1.103  -0.332  1.00  0.00           C  
HETATM   41  C27 UNL     1       6.824  -2.082  -0.433  1.00  0.00           C  
HETATM   42  O15 UNL     1       6.488  -3.419  -0.607  1.00  0.00           O  
HETATM   43  C28 UNL     1       5.115  -3.748  -0.680  1.00  0.00           C  
HETATM   44  C29 UNL     1       8.174  -1.782  -0.364  1.00  0.00           C  
HETATM   45  O16 UNL     1       9.134  -2.799  -0.468  1.00  0.00           O  
HETATM   46  C30 UNL     1       9.639  -3.510   0.621  1.00  0.00           C  
HETATM   47  H1  UNL     1       9.845   1.875  -0.619  1.00  0.00           H  
HETATM   48  H2  UNL     1      11.438   1.219  -0.180  1.00  0.00           H  
HETATM   49  H3  UNL     1      10.184   1.413   1.124  1.00  0.00           H  
HETATM   50  H4  UNL     1       7.935   1.519   0.042  1.00  0.00           H  
HETATM   51  H5  UNL     1       6.569   2.920   0.191  1.00  0.00           H  
HETATM   52  H6  UNL     1       1.921   6.172   0.488  1.00  0.00           H  
HETATM   53  H7  UNL     1       0.234   4.549   0.240  1.00  0.00           H  
HETATM   54  H8  UNL     1      -0.498   0.161  -0.304  1.00  0.00           H  
HETATM   55  H9  UNL     1      -4.052   0.677  -0.162  1.00  0.00           H  
HETATM   56  H10 UNL     1      -3.430  -1.166   2.217  1.00  0.00           H  
HETATM   57  H11 UNL     1      -4.135   0.441   2.365  1.00  0.00           H  
HETATM   58  H12 UNL     1      -5.771   1.019   0.863  1.00  0.00           H  
HETATM   59  H13 UNL     1      -8.846  -0.411   2.958  1.00  0.00           H  
HETATM   60  H14 UNL     1      -9.949   1.372   2.240  1.00  0.00           H  
HETATM   61  H15 UNL     1      -9.954   0.660   0.629  1.00  0.00           H  
HETATM   62  H16 UNL     1      -8.657   1.866   1.151  1.00  0.00           H  
HETATM   63  H17 UNL     1      -8.767  -2.352   1.817  1.00  0.00           H  
HETATM   64  H18 UNL     1      -9.786  -1.064  -0.456  1.00  0.00           H  
HETATM   65  H19 UNL     1      -8.001  -2.279  -0.742  1.00  0.00           H  
HETATM   66  H20 UNL     1      -6.638  -3.481   0.492  1.00  0.00           H  
HETATM   67  H21 UNL     1      -7.852   0.278  -0.437  1.00  0.00           H  
HETATM   68  H22 UNL     1      -6.701  -0.230  -2.162  1.00  0.00           H  
HETATM   69  H23 UNL     1      -2.034  -1.599   0.124  1.00  0.00           H  
HETATM   70  H24 UNL     1      -4.096  -2.350  -1.422  1.00  0.00           H  
HETATM   71  H25 UNL     1      -1.600  -1.250  -2.078  1.00  0.00           H  
HETATM   72  H26 UNL     1      -3.213  -0.846  -3.597  1.00  0.00           H  
HETATM   73  H27 UNL     1      -1.152   0.990  -2.367  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.703   1.511  -2.381  1.00  0.00           H  
HETATM   75  H29 UNL     1       1.397   0.460  -0.251  1.00  0.00           H  
HETATM   76  H30 UNL     1       4.805  -1.328  -0.385  1.00  0.00           H  
HETATM   77  H31 UNL     1       4.981  -4.849  -0.718  1.00  0.00           H  
HETATM   78  H32 UNL     1       4.559  -3.328   0.178  1.00  0.00           H  
HETATM   79  H33 UNL     1       4.725  -3.273  -1.614  1.00  0.00           H  
HETATM   80  H34 UNL     1      10.738  -3.319   0.778  1.00  0.00           H  
HETATM   81  H35 UNL     1       9.151  -3.212   1.561  1.00  0.00           H  
HETATM   82  H36 UNL     1       9.561  -4.616   0.516  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   50
CONECT    5    6   40   40
CONECT    6    7    7   39
CONECT    7    8   51
CONECT    8    9    9   10
CONECT   10   11   11   38
CONECT   11   12   13
CONECT   12   52
CONECT   13   14   14   53
CONECT   14   15   37
CONECT   15   16
CONECT   16   17   35   54
CONECT   17   18
CONECT   18   19   31   55
CONECT   19   20   56   57
CONECT   20   21
CONECT   21   22   29   58
CONECT   22   23
CONECT   23   24   25   59
CONECT   24   60   61   62
CONECT   25   26   27   63
CONECT   26   64
CONECT   27   28   29   65
CONECT   28   66
CONECT   29   30   67
CONECT   30   68
CONECT   31   32   33   69
CONECT   32   70
CONECT   33   34   35   71
CONECT   34   72
CONECT   35   36   73
CONECT   36   74
CONECT   37   38   38   75
CONECT   38   39
CONECT   40   41   76
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   77   78   79
CONECT   44   45
CONECT   45   46
CONECT   46   80   81   82
END

HMDB0035439
     RDKit          3D
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside]
 82 86  0  0  0  0  0  0  0  0999 V2000
   10.3491    1.1695    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9012   -0.1795   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5525   -0.4772   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    0.4914   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399    0.2400   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.2575   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    2.5772    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    3.5677    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    4.7475    0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    3.2023    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    4.1618    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    5.4969    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    3.7743    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    2.4245   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    2.1802   -0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    0.9421   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    0.7123    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.0825    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664   -0.4311    1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086   -0.9093    1.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581    0.0232    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1145    0.1218    2.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4174   -0.1854    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2646    0.9753    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6824   -1.4640    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8999   -1.3944    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5954   -1.7865    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176   -2.5265    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884   -0.4112   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300   -0.4700   -1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -1.1222   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -2.1234   -0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.5957   -1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -0.7252   -2.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    0.8270   -1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    1.7872   -1.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.5142   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    1.8647   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    0.9522   -0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755   -1.1026   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -2.0817   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -3.4191   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147   -3.7485   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742   -1.7820   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1341   -2.7990   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6390   -3.5098    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    1.8753   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    1.2193   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838    1.4127    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9349    1.5192    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    2.9198    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    6.1721    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    4.5486    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    0.1610   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518    0.6773   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -1.1658    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    0.4405    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    1.0195    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8462   -0.4108    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490    1.3723    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9539    0.6596    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6573    1.8659    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7665   -2.3517    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7862   -1.0636   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0012   -2.2788   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6379   -3.4807    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8516    0.2778   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7012   -0.2302   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -1.5990    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -2.3502   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -1.2497   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -0.8463   -3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.9900   -2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    1.5113   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    0.4601   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -1.3281   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -4.8488   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -3.3279    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -3.2728   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383   -3.3192    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515   -3.2119    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5606   -4.6158    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₆

Average Molecular Weight

652.5972

Monoisotopic Molecular Weight

652.200335104

IUPAC Name

5-hydroxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

Traditional Name

5-hydroxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

CAS Registry Number

289915-88-4

SMILES

COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C30H36O16/c1-11-22(33)24(35)26(37)29(43-11)42-10-20-23(34)25(36)27(38)30(46-20)44-13-7-14(31)21-15(32)9-16(45-17(21)8-13)12-5-18(39-2)28(41-4)19(6-12)40-3/h5-9,11,20,22-27,29-31,33-38H,10H2,1-4H3

InChI Key

QVXXLWMUTXHCGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035439)
Cytoplasm (HMDB: HMDB0035439)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035439)

Source

Exogenous

Exogenous (HMDB: HMDB0035439)

Food

Food (HMDB: HMDB0035439)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0035439)
Poaceae (HMDB: HMDB0035439)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035439)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	0.32	ALOGPS
logP	-0.45	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	232.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.34 m³·mol⁻¹	ChemAxon
Polarizability	64.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	244.722	31661259
DarkChem	[M-H]-	242.705	31661259
DeepCCS	[M+H]+	232.085	30932474
DeepCCS	[M-H]-	229.917	30932474
DeepCCS	[M-2H]-	263.158	30932474
DeepCCS	[M+Na]+	237.971	30932474
AllCCS	[M+H]+	242.5	32859911
AllCCS	[M+H-H2O]+	241.5	32859911
AllCCS	[M+NH4]+	243.3	32859911
AllCCS	[M+Na]+	243.5	32859911
AllCCS	[M-H]-	238.5	32859911
AllCCS	[M+Na-2H]-	241.6	32859911
AllCCS	[M+HCOO]-	245.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside]	COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1	5825.9	Standard polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside]	COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1	5202.1	Standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside]	COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1	5865.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5464.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5496.1	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5460.4	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5473.5	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5498.6	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5504.3	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5517.5	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5333.8	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5371.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5396.8	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5345.5	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5329.2	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5317.0	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5348.6	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5347.6	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5336.5	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5377.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5384.3	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5272.5	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5419.3	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5396.0	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5291.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5335.7	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5329.6	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5356.2	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5335.5	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5339.2	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5377.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5143.6	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5168.8	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5131.4	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5194.8	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5190.7	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5240.7	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5208.3	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5210.3	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5196.0	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5175.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5222.1	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5157.2	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5221.3	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5196.0	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5249.4	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5227.8	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5292.6	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5252.4	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5219.6	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5192.2	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5246.2	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5180.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5205.0	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5238.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5202.1	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5201.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5267.2	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5231.2	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5320.0	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5183.4	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5226.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5157.7	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5133.8	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5119.1	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	5145.8	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5686.7	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5738.7	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5705.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5705.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5738.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5752.6	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],1TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1OC	5758.7	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5771.5	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5794.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1OC	5802.1	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5753.6	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5738.1	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5747.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1OC	5754.4	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5738.0	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5744.3	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1OC	5759.3	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5810.4	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5721.1	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1OC	5836.6	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1OC	5818.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5713.3	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5768.4	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1OC	5771.9	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1OC	5780.5	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5754.0	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5748.2	Semi standard non polar	33892256
3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside],2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1OC	5784.8	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',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-003i-8431219000-0f6d26329c515d764ffb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0002-0109107000-a3619b6518b9ba0c4e38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0002-0109000000-0f2b10e40f95b0cf22c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0002-1419000000-44e1464f251e3bf58732	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0udl-3417129000-40e0a3ee578a110ef446	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0006-3529002000-e1a7b86fd02f2c153285	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0006-2239000000-8adac262d6cf8095b960	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0udi-0000009000-35274073a28fcb7b3b0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0udi-0000009000-04f380a1bc4f9bca1c73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-03di-0000109000-54588c84beba8f0d23ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0udi-0000009000-a71904bc6282e367e1bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-000i-0000009000-71facfffad1f5032d74b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0zmi-0030309000-8ab34586e1baa43a87b4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014120

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

76401292

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 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] (HMDB0035439)

MOL for HMDB0035439 (3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside])

3D MOL for HMDB0035439 (3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside])

3D SDF for HMDB0035439 (3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside])

3D-SDF for HMDB0035439 (3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside])

PDB for HMDB0035439 (3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside])

3D PDB for HMDB0035439 (3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside])

SMILES for HMDB0035439 (3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside])

INCHI for HMDB0035439 (3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside])

Structure for HMDB0035439 (3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside])

3D Structure for HMDB0035439 (3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra