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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:45:22 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039337

Secondary Accession Numbers

HMDB39337

Metabolite Identification

Common Name

Tetramethylquercetin 3-rutinoside

Description

Tetramethylquercetin 3-rutinoside belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Tetramethylquercetin 3-rutinoside has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and tartary buckwheats (Fagopyrum tataricum). This could make tetramethylquercetin 3-rutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tetramethylquercetin 3-rutinoside.

Structure

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

  Mrv0541 05061311012D          

 47 51  0  0  0  0            999 V2000
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 31  1  0  0  0  0
M  END

HMDB0039337
     RDKit          3D
Tetramethylquercetin 3-rutinoside
 85 89  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061311012D          

 47 51  0  0  0  0            999 V2000
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  7  6  2  0  0  0  0
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 47 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039337

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O16/c1-12-21(32)24(35)26(37)30(44-12)43-11-19-22(33)25(36)27(38)31(46-19)47-29-23(34)20-17(42-5)9-14(39-2)10-18(20)45-28(29)13-6-7-15(40-3)16(8-13)41-4/h6-10,12,19,21-22,24-27,30-33,35-38H,11H2,1-5H3

> <INCHI_KEY>
MEJNXDYVXPUWEN-UHFFFAOYSA-N

> <FORMULA>
C31H38O16

> <MOLECULAR_WEIGHT>
666.6238

> <EXACT_MASS>
666.215985168

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
65.7066916744626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.9351847509999994

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.439455259952254

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.911916713083789

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
221.51999999999992

> <JCHEM_REFRACTIVITY>
158.07430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039337
     RDKit          3D
Tetramethylquercetin 3-rutinoside
 85 89  0  0  0  0  0  0  0  0999 V2000
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   -0.9205    1.4117    2.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -0.0486    1.3363 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      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6    7   13                                                       
CONECT    7    6   15                                                       
CONECT    8   13   16                                                       
CONECT    9   14   17                                                       
CONECT   10   14   18                                                       
CONECT   11   19   43                                                       
CONECT   12    1   21   44                                                  
CONECT   13    6    8   28                                                  
CONECT   14    9   10   39                                                  
CONECT   15    7   16   40                                                  
CONECT   16    8   15   41                                                  
CONECT   17    9   20   42                                                  
CONECT   18   10   20   45                                                  
CONECT   19   11   22   46                                                  
CONECT   20   17   18   23                                                  
CONECT   21   12   24   32                                                  
CONECT   22   19   25   33                                                  
CONECT   23   20   29   34                                                  
CONECT   24   21   26   35                                                  
CONECT   25   22   27   36                                                  
CONECT   26   24   30   37                                                  
CONECT   27   25   31   38                                                  
CONECT   28   13   29   45                                                  
CONECT   29   23   28   47                                                  
CONECT   30   26   43   44                                                  
CONECT   31   27   46   47                                                  
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39    2   14                                                       
CONECT   40    3   15                                                       
CONECT   41    4   16                                                       
CONECT   42    5   17                                                       
CONECT   43   11   30                                                       
CONECT   44   12   30                                                       
CONECT   45   18   28                                                       
CONECT   46   19   31                                                       
CONECT   47   29   31                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0039337
HETATM    1  C1  UNL     1      -6.373   5.410   4.059  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.546   4.224   3.291  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.422   3.464   3.011  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.152   3.813   3.453  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.021   3.062   3.178  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.769   3.449   3.641  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.491   4.581   4.403  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.114   1.898   2.428  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.068   1.113   2.109  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.921   1.412   2.497  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.250  -0.049   1.336  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.126  -0.816   1.032  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.204  -0.386   0.015  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.026  -0.392   0.659  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.119  -0.576  -0.161  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.395   0.026   0.370  1.00  0.00           C  
HETATM   17  O6  UNL     1       4.397  -0.285  -0.559  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.638   0.196  -0.203  1.00  0.00           C  
HETATM   19  O7  UNL     1       6.450  -0.953  -0.063  1.00  0.00           O  
HETATM   20  C13 UNL     1       7.695  -0.600   0.464  1.00  0.00           C  
HETATM   21  C14 UNL     1       8.462  -1.894   0.663  1.00  0.00           C  
HETATM   22  C15 UNL     1       8.469   0.252  -0.491  1.00  0.00           C  
HETATM   23  O8  UNL     1       9.166  -0.583  -1.392  1.00  0.00           O  
HETATM   24  C16 UNL     1       7.678   1.293  -1.208  1.00  0.00           C  
HETATM   25  O9  UNL     1       8.221   1.380  -2.500  1.00  0.00           O  
HETATM   26  C17 UNL     1       6.211   0.965  -1.369  1.00  0.00           C  
HETATM   27  O10 UNL     1       6.090   0.188  -2.522  1.00  0.00           O  
HETATM   28  C18 UNL     1       1.875   0.001  -1.540  1.00  0.00           C  
HETATM   29  O11 UNL     1       3.042   0.159  -2.261  1.00  0.00           O  
HETATM   30  C19 UNL     1       0.832  -0.801  -2.243  1.00  0.00           C  
HETATM   31  O12 UNL     1       1.323  -2.009  -2.729  1.00  0.00           O  
HETATM   32  C20 UNL     1      -0.284  -1.105  -1.269  1.00  0.00           C  
HETATM   33  O13 UNL     1      -1.480  -0.698  -1.935  1.00  0.00           O  
HETATM   34  C21 UNL     1      -3.503  -0.360   0.929  1.00  0.00           C  
HETATM   35  C22 UNL     1      -3.871  -1.537   0.134  1.00  0.00           C  
HETATM   36  C23 UNL     1      -3.072  -2.603  -0.094  1.00  0.00           C  
HETATM   37  C24 UNL     1      -3.470  -3.687  -0.888  1.00  0.00           C  
HETATM   38  C25 UNL     1      -4.700  -3.729  -1.481  1.00  0.00           C  
HETATM   39  O14 UNL     1      -5.169  -4.757  -2.274  1.00  0.00           O  
HETATM   40  C26 UNL     1      -4.469  -5.890  -2.581  1.00  0.00           C  
HETATM   41  C27 UNL     1      -5.560  -2.632  -1.262  1.00  0.00           C  
HETATM   42  O15 UNL     1      -6.769  -2.643  -1.822  1.00  0.00           O  
HETATM   43  C28 UNL     1      -7.957  -2.369  -2.211  1.00  0.00           C  
HETATM   44  C29 UNL     1      -5.125  -1.567  -0.463  1.00  0.00           C  
HETATM   45  O16 UNL     1      -4.513   0.456   1.272  1.00  0.00           O  
HETATM   46  C30 UNL     1      -4.373   1.538   1.981  1.00  0.00           C  
HETATM   47  C31 UNL     1      -5.497   2.305   2.268  1.00  0.00           C  
HETATM   48  H1  UNL     1      -7.382   5.825   4.328  1.00  0.00           H  
HETATM   49  H2  UNL     1      -5.862   5.238   5.022  1.00  0.00           H  
HETATM   50  H3  UNL     1      -5.756   6.161   3.506  1.00  0.00           H  
HETATM   51  H4  UNL     1      -4.104   4.727   4.037  1.00  0.00           H  
HETATM   52  H5  UNL     1      -2.356   4.934   5.029  1.00  0.00           H  
HETATM   53  H6  UNL     1      -0.694   4.347   5.169  1.00  0.00           H  
HETATM   54  H7  UNL     1      -1.104   5.430   3.829  1.00  0.00           H  
HETATM   55  H8  UNL     1      -0.469   0.708  -0.148  1.00  0.00           H  
HETATM   56  H9  UNL     1       2.278  -1.664  -0.286  1.00  0.00           H  
HETATM   57  H10 UNL     1       3.311   1.122   0.521  1.00  0.00           H  
HETATM   58  H11 UNL     1       3.668  -0.505   1.316  1.00  0.00           H  
HETATM   59  H12 UNL     1       5.612   0.765   0.730  1.00  0.00           H  
HETATM   60  H13 UNL     1       7.595  -0.119   1.471  1.00  0.00           H  
HETATM   61  H14 UNL     1       7.849  -2.616   1.271  1.00  0.00           H  
HETATM   62  H15 UNL     1       8.567  -2.382  -0.341  1.00  0.00           H  
HETATM   63  H16 UNL     1       9.449  -1.743   1.129  1.00  0.00           H  
HETATM   64  H17 UNL     1       9.286   0.735   0.123  1.00  0.00           H  
HETATM   65  H18 UNL     1       8.897  -0.420  -2.317  1.00  0.00           H  
HETATM   66  H19 UNL     1       7.827   2.280  -0.722  1.00  0.00           H  
HETATM   67  H20 UNL     1       8.808   2.150  -2.546  1.00  0.00           H  
HETATM   68  H21 UNL     1       5.658   1.914  -1.533  1.00  0.00           H  
HETATM   69  H22 UNL     1       6.726   0.458  -3.210  1.00  0.00           H  
HETATM   70  H23 UNL     1       1.467   1.038  -1.391  1.00  0.00           H  
HETATM   71  H24 UNL     1       3.126  -0.632  -2.857  1.00  0.00           H  
HETATM   72  H25 UNL     1       0.419  -0.201  -3.083  1.00  0.00           H  
HETATM   73  H26 UNL     1       0.557  -2.587  -2.893  1.00  0.00           H  
HETATM   74  H27 UNL     1      -0.367  -2.198  -1.186  1.00  0.00           H  
HETATM   75  H28 UNL     1      -1.574   0.286  -1.863  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.106  -2.661   0.342  1.00  0.00           H  
HETATM   77  H30 UNL     1      -2.785  -4.514  -1.037  1.00  0.00           H  
HETATM   78  H31 UNL     1      -5.068  -6.835  -2.484  1.00  0.00           H  
HETATM   79  H32 UNL     1      -4.165  -5.828  -3.671  1.00  0.00           H  
HETATM   80  H33 UNL     1      -3.520  -6.007  -2.036  1.00  0.00           H  
HETATM   81  H34 UNL     1      -8.751  -3.179  -2.025  1.00  0.00           H  
HETATM   82  H35 UNL     1      -8.435  -1.457  -1.692  1.00  0.00           H  
HETATM   83  H36 UNL     1      -8.138  -2.095  -3.304  1.00  0.00           H  
HETATM   84  H37 UNL     1      -5.794  -0.745  -0.312  1.00  0.00           H  
HETATM   85  H38 UNL     1      -6.487   2.004   1.908  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   47
CONECT    4    5   51
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   52   53   54
CONECT    8    9   46
CONECT    9   10   10   11
CONECT   11   12   34   34
CONECT   12   13
CONECT   13   14   32   55
CONECT   14   15
CONECT   15   16   28   56
CONECT   16   17   57   58
CONECT   17   18
CONECT   18   19   26   59
CONECT   19   20
CONECT   20   21   22   60
CONECT   21   61   62   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   74
CONECT   33   75
CONECT   34   35   45
CONECT   35   36   36   44
CONECT   36   37   76
CONECT   37   38   38   77
CONECT   38   39   41
CONECT   39   40
CONECT   40   78   79   80
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   81   82   83
CONECT   44   84
CONECT   45   46
CONECT   46   47   47
CONECT   47   85
END

HMDB0039337
     RDKit          3D
Tetramethylquercetin 3-rutinoside
 85 89  0  0  0  0  0  0  0  0999 V2000
   -6.3728    5.4096    4.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5462    4.2238    3.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223    3.4645    3.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    3.8126    3.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    3.0616    3.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    3.4486    3.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    4.5811    4.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    1.8977    2.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    1.1133    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    1.4117    2.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -0.0486    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -0.8161    1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -0.3857    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -0.3920    0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -0.5758   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.0264    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -0.2846   -0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    0.1962   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498   -0.9526   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6954   -0.5997    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619   -1.8940    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    0.2517   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -0.5833   -1.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    1.2932   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209    1.3802   -2.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106    0.9650   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    0.1879   -2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    0.0014   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    0.1591   -2.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.8011   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -2.0089   -2.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -1.1050   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804   -0.6977   -1.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.3603    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -1.5366    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -2.6029   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -3.6872   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001   -3.7293   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -4.7567   -2.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -5.8901   -2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -2.6325   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693   -2.6426   -1.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9573   -2.3690   -2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1252   -1.5668   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    0.4561    1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    1.5383    1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    2.3048    2.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3822    5.8249    4.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    5.2382    5.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559    6.1611    3.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036    4.7273    4.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    4.9340    5.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    4.3468    5.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    5.4295    3.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    0.7081   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -1.6643   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    1.1221    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -0.5047    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    0.7646    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945   -0.1192    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -2.6157    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668   -2.3817   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486   -1.7434    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2860    0.7350    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8973   -0.4204   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267    2.2797   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078    2.1495   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    1.9142   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    0.4583   -3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.0382   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -0.6323   -2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -0.2008   -3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -2.5866   -2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -2.1979   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.2865   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063   -2.6614    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -4.5143   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683   -6.8351   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -5.8276   -3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204   -6.0073   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514   -3.1787   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4351   -1.4568   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1380   -2.0948   -3.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938   -0.7449   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    2.0044    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 12 13  1  0
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 15 16  1  0
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 47 85  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Ethoxy-1-(1-naphthyl)-2-imidazolidinone	HMDB
4-Ethoxy-3-(1-naphthyl)-2-imidazolidone	HMDB
Quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside	HMDB

Chemical Formula

C₃₁H₃₈O₁₆

Average Molecular Weight

666.6238

Monoisotopic Molecular Weight

666.215985168

IUPAC Name

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

Traditional Name

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

CAS Registry Number

58528-03-3

SMILES

COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C31H38O16/c1-12-21(32)24(35)26(37)30(44-12)43-11-19-22(33)25(36)27(38)31(46-19)47-29-23(34)20-17(42-5)9-14(39-2)10-18(20)45-28(29)13-6-7-15(40-3)16(8-13)41-4/h6-10,12,19,21-22,24-27,30-33,35-38H,11H2,1-5H3

InChI Key

MEJNXDYVXPUWEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Pyranone
Phenol
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Oxane
Monocyclic benzene moiety
Hydroxy acid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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: HMDB0039337)
Cytoplasm (HMDB: HMDB0039337)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039337)

Source

Exogenous

Exogenous (HMDB: HMDB0039337)

Food

Food (HMDB: HMDB0039337)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Tartary buckwheat (FooDB: FOOD00080)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0039337)
Poaceae (HMDB: HMDB0039337)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039337)

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	1.04 g/L	ALOGPS
logP	0.67	ALOGPS
logP	-0.94	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	221.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	158.07 m³·mol⁻¹	ChemAxon
Polarizability	65.71 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]+	250.618	31661259
DarkChem	[M-H]-	240.816	31661259
DeepCCS	[M+H]+	238.983	30932474
DeepCCS	[M-H]-	237.088	30932474
DeepCCS	[M-2H]-	270.328	30932474
DeepCCS	[M+Na]+	244.617	30932474
AllCCS	[M+H]+	245.9	32859911
AllCCS	[M+H-H2O]+	245.0	32859911
AllCCS	[M+NH4]+	246.8	32859911
AllCCS	[M+Na]+	247.0	32859911
AllCCS	[M-H]-	243.4	32859911
AllCCS	[M+Na-2H]-	246.6	32859911
AllCCS	[M+HCOO]-	250.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetramethylquercetin 3-rutinoside	COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1	5573.6	Standard polar	33892256
Tetramethylquercetin 3-rutinoside	COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1	5121.6	Standard non polar	33892256
Tetramethylquercetin 3-rutinoside	COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1	5840.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-7431109000-0c7ae4430bc02aaba5d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetramethylquercetin 3-rutinoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	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 - Tetramethylquercetin 3-rutinoside 10V, Positive-QTOF	splash10-0a4i-0109018000-1a68f3f72ebd27b56da1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 20V, Positive-QTOF	splash10-0a4i-0109010000-bf61a3ad5dc5acb21459	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 40V, Positive-QTOF	splash10-0a4l-1309000000-716fecdcd2240b6000eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 10V, Negative-QTOF	splash10-066r-3417039000-5b1f5d0c30550f7c6599	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 20V, Negative-QTOF	splash10-0a4j-2409003000-5d9800cc98a5e345df09	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 40V, Negative-QTOF	splash10-0a4l-2219000000-f4255eff8d4e07938671	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 10V, Negative-QTOF	splash10-014i-0000009000-dd79586c7584fb583f63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 20V, Negative-QTOF	splash10-066r-0005009000-cd70281be14bd12c0ac3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 40V, Negative-QTOF	splash10-0a4i-0009000000-79ce9ae482aaac869468	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 10V, Positive-QTOF	splash10-0a4i-0009002000-cc544dabe9e7486dbac5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 20V, Positive-QTOF	splash10-0b90-0009009000-ed3aac61b94d065def9b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylquercetin 3-rutinoside 40V, Positive-QTOF	splash10-0a4i-0009000000-870cc16b7d4d26972974	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB018890

KNApSAcK ID

C00005625

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

74978435

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 Tetramethylquercetin 3-rutinoside (HMDB0039337)

MOL for HMDB0039337 (Tetramethylquercetin 3-rutinoside)

3D MOL for HMDB0039337 (Tetramethylquercetin 3-rutinoside)

3D SDF for HMDB0039337 (Tetramethylquercetin 3-rutinoside)

3D-SDF for HMDB0039337 (Tetramethylquercetin 3-rutinoside)

PDB for HMDB0039337 (Tetramethylquercetin 3-rutinoside)

3D PDB for HMDB0039337 (Tetramethylquercetin 3-rutinoside)

SMILES for HMDB0039337 (Tetramethylquercetin 3-rutinoside)

INCHI for HMDB0039337 (Tetramethylquercetin 3-rutinoside)

Structure for HMDB0039337 (Tetramethylquercetin 3-rutinoside)

3D Structure for HMDB0039337 (Tetramethylquercetin 3-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra