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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:03:43 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040506

Secondary Accession Numbers

HMDB40506

Metabolite Identification

Common Name

3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside

Description

3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside has been detected, but not quantified in, citrus. This could make 3',5,6-trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside.

Structure

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


  Mrv0541 05061311542D          

 39 42  0  0  0  0            999 V2000
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0040506
     RDKit          3D
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside
 67 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061311542D          

 39 42  0  0  0  0            999 V2000
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 24 19  2  0  0  0  0
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 26  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  2  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33  1  1  0  0  0  0
 33 11  1  0  0  0  0
 34  2  1  0  0  0  0
 34 20  1  0  0  0  0
 35  3  1  0  0  0  0
 35 22  1  0  0  0  0
 36  4  1  0  0  0  0
 36 23  1  0  0  0  0
 37 12  1  0  0  0  0
 37 25  1  0  0  0  0
 38 19  1  0  0  0  0
 38 21  1  0  0  0  0
 39 24  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040506

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O14/c1-33-11-7-9(5-6-10(11)27)19-24(39-25-17(31)16(30)14(28)12(8-26)37-25)15(29)13-20(34-2)22(35-3)18(32)23(36-4)21(13)38-19/h5-7,12,14,16-17,25-28,30-32H,8H2,1-4H3

> <INCHI_KEY>
HGPJRAPODVOCLC-UHFFFAOYSA-N

> <FORMULA>
C25H28O14

> <MOLECULAR_WEIGHT>
552.4814

> <EXACT_MASS>
552.147905604

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
53.386033673883595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5,6,8-trimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.8183897153333327

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.019572247221557

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374358535023329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999992

> <JCHEM_REFRACTIVITY>
131.16649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5,6,8-trimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040506
     RDKit          3D
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.4020    4.3758    3.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    5.0152    2.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    4.3398    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    3.1106    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    2.4138    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    1.1534    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    0.8626    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.2557   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -0.5210    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    0.4367    1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    0.4910    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -1.6991   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.9108    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -2.6413   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -3.8160   -1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -3.8758   -2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -2.4076   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -3.2929   -1.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -3.2962   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.2113   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.9792   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -1.7928   -1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    0.2484   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.4196   -1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -0.1141   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.3295   -0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -1.5374   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -2.9894   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221   -3.2836   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -1.3885    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713   -1.9356    0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    0.1023    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    0.3421    1.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.7720    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111    1.3572   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    3.0589   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    4.3228    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    4.9663    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    6.2141    1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    3.3693    3.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    5.0207    4.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    4.2075    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    2.6522    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596    1.3827    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    0.5707    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -0.3940    2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543   -2.7558    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -3.1847   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677   -4.9047   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916   -3.6122   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -4.0394   -3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -2.2721   -3.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -3.6237   -3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -0.4189    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.8477   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -3.6032   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -3.0592   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.7061   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -1.8709    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -1.3612    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    0.4896    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -0.5077    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    1.6192    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    2.0921   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    2.5837   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    4.7504    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    6.6985    2.5861 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 23  6  2  0
 34 25  1  0
 20  8  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 25 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 39 67  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8   12   26                                                       
CONECT    9    5    7   19                                                  
CONECT   10    6   11   27                                                  
CONECT   11    7   10   33                                                  
CONECT   12    8   14   37                                                  
CONECT   13   15   20   21                                                  
CONECT   14   12   16   28                                                  
CONECT   15   13   24   29                                                  
CONECT   16   14   17   30                                                  
CONECT   17   16   25   31                                                  
CONECT   18   22   23   32                                                  
CONECT   19    9   24   38                                                  
CONECT   20   13   22   34                                                  
CONECT   21   13   23   38                                                  
CONECT   22   18   20   35                                                  
CONECT   23   18   21   36                                                  
CONECT   24   15   19   39                                                  
CONECT   25   17   37   39                                                  
CONECT   26    8                                                            
CONECT   27   10                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33    1   11                                                       
CONECT   34    2   20                                                       
CONECT   35    3   22                                                       
CONECT   36    4   23                                                       
CONECT   37   12   25                                                       
CONECT   38   19   21                                                       
CONECT   39   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0040506
HETATM    1  C1  UNL     1      -2.402   4.376   3.392  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.248   5.015   2.881  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.525   4.340   1.907  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.884   3.111   1.439  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.157   2.414   0.448  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.680   1.153   0.010  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.955   0.863   0.332  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.539  -0.256  -0.016  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.861  -0.521   0.337  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.531   0.437   1.066  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.554   0.491   2.477  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.460  -1.699  -0.036  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.764  -1.911   0.337  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.742  -2.641  -0.775  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.345  -3.816  -1.145  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.029  -3.876  -2.371  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.439  -2.408  -1.137  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.673  -3.293  -1.865  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.616  -3.296  -3.278  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.858  -1.211  -0.748  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.553  -0.979  -1.109  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.129  -1.793  -1.769  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.004   0.248  -0.693  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.318   0.420  -1.068  1.00  0.00           O  
HETATM   25  C17 UNL     1       2.383  -0.114  -0.262  1.00  0.00           C  
HETATM   26  O9  UNL     1       2.710  -1.330  -0.862  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.044  -1.537  -1.057  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.194  -2.989  -1.528  1.00  0.00           C  
HETATM   29  O10 UNL     1       5.522  -3.284  -1.749  1.00  0.00           O  
HETATM   30  C20 UNL     1       4.718  -1.389   0.308  1.00  0.00           C  
HETATM   31  O11 UNL     1       5.971  -1.936   0.345  1.00  0.00           O  
HETATM   32  C21 UNL     1       4.745   0.102   0.556  1.00  0.00           C  
HETATM   33  O12 UNL     1       4.909   0.342   1.910  1.00  0.00           O  
HETATM   34  C22 UNL     1       3.515   0.772   0.001  1.00  0.00           C  
HETATM   35  O13 UNL     1       3.911   1.357  -1.226  1.00  0.00           O  
HETATM   36  C23 UNL     1       0.938   3.059  -0.015  1.00  0.00           C  
HETATM   37  C24 UNL     1       1.335   4.323   0.446  1.00  0.00           C  
HETATM   38  C25 UNL     1       0.598   4.966   1.413  1.00  0.00           C  
HETATM   39  O14 UNL     1       0.962   6.214   1.890  1.00  0.00           O  
HETATM   40  H1  UNL     1      -2.155   3.369   3.830  1.00  0.00           H  
HETATM   41  H2  UNL     1      -2.819   5.021   4.206  1.00  0.00           H  
HETATM   42  H3  UNL     1      -3.146   4.207   2.592  1.00  0.00           H  
HETATM   43  H4  UNL     1      -1.792   2.652   1.868  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.160   1.383   2.760  1.00  0.00           H  
HETATM   45  H6  UNL     1      -3.551   0.571   2.924  1.00  0.00           H  
HETATM   46  H7  UNL     1      -5.085  -0.394   2.878  1.00  0.00           H  
HETATM   47  H8  UNL     1      -6.254  -2.756   0.091  1.00  0.00           H  
HETATM   48  H9  UNL     1      -4.543  -3.185  -3.114  1.00  0.00           H  
HETATM   49  H10 UNL     1      -4.868  -4.905  -2.781  1.00  0.00           H  
HETATM   50  H11 UNL     1      -6.092  -3.612  -2.294  1.00  0.00           H  
HETATM   51  H12 UNL     1      -2.366  -4.039  -3.655  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.852  -2.272  -3.615  1.00  0.00           H  
HETATM   53  H14 UNL     1      -0.644  -3.624  -3.672  1.00  0.00           H  
HETATM   54  H15 UNL     1       1.918  -0.419   0.698  1.00  0.00           H  
HETATM   55  H16 UNL     1       4.544  -0.848  -1.737  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.778  -3.603  -0.695  1.00  0.00           H  
HETATM   57  H18 UNL     1       3.573  -3.059  -2.454  1.00  0.00           H  
HETATM   58  H19 UNL     1       5.856  -2.706  -2.462  1.00  0.00           H  
HETATM   59  H20 UNL     1       4.105  -1.871   1.100  1.00  0.00           H  
HETATM   60  H21 UNL     1       6.635  -1.361   0.794  1.00  0.00           H  
HETATM   61  H22 UNL     1       5.649   0.490   0.056  1.00  0.00           H  
HETATM   62  H23 UNL     1       5.140  -0.508   2.355  1.00  0.00           H  
HETATM   63  H24 UNL     1       3.305   1.619   0.682  1.00  0.00           H  
HETATM   64  H25 UNL     1       4.543   2.092  -0.945  1.00  0.00           H  
HETATM   65  H26 UNL     1       1.518   2.584  -0.802  1.00  0.00           H  
HETATM   66  H27 UNL     1       2.222   4.750   0.015  1.00  0.00           H  
HETATM   67  H28 UNL     1       0.449   6.699   2.586  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   36   36
CONECT    6    7   23   23
CONECT    7    8
CONECT    8    9    9   20
CONECT    9   10   12
CONECT   10   11
CONECT   11   44   45   46
CONECT   12   13   14   14
CONECT   13   47
CONECT   14   15   17
CONECT   15   16
CONECT   16   48   49   50
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   51   52   53
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25
CONECT   25   26   34   54
CONECT   26   27
CONECT   27   28   30   55
CONECT   28   29   56   57
CONECT   29   58
CONECT   30   31   32   59
CONECT   31   60
CONECT   32   33   34   61
CONECT   33   62
CONECT   34   35   63
CONECT   35   64
CONECT   36   37   65
CONECT   37   38   38   66
CONECT   38   39
CONECT   39   67
END

HMDB0040506
     RDKit          3D
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside
 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.4020    4.3758    3.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    5.0152    2.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    4.3398    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    3.1106    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    2.4138    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    1.1534    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    0.8626    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.2557   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -0.5210    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    0.4367    1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    0.4910    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -1.6991   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.9108    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -2.6413   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -3.8160   -1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -3.8758   -2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -2.4076   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -3.2929   -1.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -3.2962   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.2113   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.9792   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -1.7928   -1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    0.2484   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.4196   -1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -0.1141   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.3295   -0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -1.5374   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -2.9894   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221   -3.2836   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -1.3885    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713   -1.9356    0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    0.1023    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    0.3421    1.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.7720    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111    1.3572   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    3.0589   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    4.3228    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    4.9663    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    6.2141    1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    3.3693    3.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    5.0207    4.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    4.2075    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    2.6522    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596    1.3827    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    0.5707    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -0.3940    2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543   -2.7558    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -3.1847   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677   -4.9047   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916   -3.6122   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -4.0394   -3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -2.2721   -3.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -3.6237   -3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -0.4189    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.8477   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -3.6032   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -3.0592   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.7061   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -1.8709    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -1.3612    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    0.4896    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -0.5077    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    1.6192    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    2.0921   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    2.5837   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    4.7504    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    6.6985    2.5861 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 23  6  2  0
 34 25  1  0
 20  8  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 25 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 39 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₁₄

Average Molecular Weight

552.4814

Monoisotopic Molecular Weight

552.147905604

IUPAC Name

7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5,6,8-trimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5,6,8-trimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

118694-40-9

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1

InChI Identifier

InChI=1S/C25H28O14/c1-33-11-7-9(5-6-10(11)27)19-24(39-25-17(31)16(30)14(28)12(8-26)37-25)15(29)13-20(34-2)22(35-3)18(32)23(36-4)21(13)38-19/h5-7,12,14,16-17,25-28,30-32H,8H2,1-4H3

InChI Key

HGPJRAPODVOCLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040506)
Cytoplasm (HMDB: HMDB0040506)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040506)

Source

Exogenous

Food

Food (HMDB: HMDB0040506)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0040506)

Not Available

Nutrient (HMDB: HMDB0040506)

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	0.85 g/L	ALOGPS
logP	0.95	ALOGPS
logP	-0.82	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.17 m³·mol⁻¹	ChemAxon
Polarizability	53.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	226.366	31661259
DarkChem	[M-H]-	216.696	31661259
DeepCCS	[M+H]+	212.904	30932474
DeepCCS	[M-H]-	210.509	30932474
DeepCCS	[M-2H]-	243.392	30932474
DeepCCS	[M+Na]+	218.817	30932474
AllCCS	[M+H]+	223.4	32859911
AllCCS	[M+H-H2O]+	221.6	32859911
AllCCS	[M+NH4]+	225.0	32859911
AllCCS	[M+Na]+	225.5	32859911
AllCCS	[M-H]-	226.4	32859911
AllCCS	[M+Na-2H]-	228.0	32859911
AllCCS	[M+HCOO]-	229.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1	5859.2	Standard polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1	4447.3	Standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1	4719.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4437.4	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4469.7	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4427.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4421.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4429.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4431.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4273.3	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4265.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4268.1	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4265.4	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4255.3	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4289.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4259.3	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4292.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4292.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4282.3	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4282.6	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4265.1	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4303.6	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4284.6	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4298.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4145.1	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4189.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4149.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4124.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4157.3	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4156.0	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4200.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4169.7	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4125.6	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4137.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4167.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4154.4	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4142.4	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4130.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4155.4	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4205.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4180.4	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4212.6	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4174.3	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4180.0	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4095.6	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4116.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4071.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4114.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4074.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4134.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4077.1	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4076.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4104.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4077.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4089.7	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4084.0	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4126.1	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4164.6	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,4TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4130.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4695.3	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4686.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4715.7	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4702.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4696.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4689.1	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4756.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4739.3	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4749.6	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4752.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4717.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4758.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4722.1	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4750.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4776.6	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4753.4	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4759.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4696.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4745.7	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4743.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4747.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4757.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4852.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4747.0	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4764.7	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4745.0	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4856.7	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4856.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4848.3	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4761.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4760.4	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O	4831.9	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4793.2	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4768.0	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4781.7	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4770.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4845.4	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4863.5	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4841.8	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4847.1	Semi standard non polar	33892256
3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,3TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC)C(OC)=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4840.2	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',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-9300450000-a438a078ad9f0990306f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0089-5300009000-528f78b527869010a51c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS ("3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	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',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 10V, Positive-QTOF	splash10-0f76-0009070000-1bf6a00933e97b9d73b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 20V, Positive-QTOF	splash10-01ox-0109000000-a7f9c7c15de9096b046b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 40V, Positive-QTOF	splash10-05dl-1918000000-71e0d487d888f021158b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 10V, Negative-QTOF	splash10-0udr-1204090000-c703d957476db9846e04	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 20V, Negative-QTOF	splash10-0079-1209130000-4f31e4ba0a4f3ad6aea5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 40V, Negative-QTOF	splash10-01bj-3209000000-0a5bfac95c8dafdd19c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 10V, Negative-QTOF	splash10-0udi-0000090000-c63d9ff9e13a298e62ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 20V, Negative-QTOF	splash10-0udr-0005090000-16a8e762822c88402956	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 40V, Negative-QTOF	splash10-000i-0009000000-777c7ac2e2cd1e325116	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 10V, Positive-QTOF	splash10-0006-0009020000-ec4c8eb860873883fd74	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 20V, Positive-QTOF	splash10-0udo-0009090000-284f29c14fa71eacd56c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside 40V, Positive-QTOF	splash10-0006-0009000000-01ee62fe81b9e4e869f3	2021-09-24	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

FDB020271

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

14375127

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',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside (HMDB0040506)

MOL for HMDB0040506 (3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside)

3D MOL for HMDB0040506 (3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside)

3D SDF for HMDB0040506 (3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside)

3D-SDF for HMDB0040506 (3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside)

PDB for HMDB0040506 (3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside)

3D PDB for HMDB0040506 (3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside)

SMILES for HMDB0040506 (3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside)

INCHI for HMDB0040506 (3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside)

Structure for HMDB0040506 (3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside)

3D Structure for HMDB0040506 (3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra