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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:32:58 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038264

Secondary Accession Numbers

HMDB38264

Metabolite Identification

Common Name

3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide

Description

3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Based on a literature review very few articles have been published on 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide.

Structure

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


  Mrv0541 05061310202D          

 38 41  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
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 38 24  1  0  0  0  0
M  END

HMDB0038264
     RDKit          3D
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide
 62 65  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061310202D          

 38 41  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038264

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O14/c1-33-9-5-4-8(6-10(9)34-2)20-21(37-24-19(30)17(28)18(29)22(38-24)23(31)32)16(27)13-11(36-20)7-12(35-3)14(25)15(13)26/h4-7,17-19,22,24-26,28-30H,1-3H3,(H,31,32)

> <INCHI_KEY>
LURNGPWLQCDCBE-UHFFFAOYSA-N

> <FORMULA>
C24H24O14

> <MOLECULAR_WEIGHT>
536.439

> <EXACT_MASS>
536.116605476

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
50.10695269911662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.309556088333333

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.564371198960714

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.587345162325583

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868297480421157

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
124.57069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038264
     RDKit          3D
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -6.0301   -3.1440   -2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -3.4584   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -2.5805   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -1.2715   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -0.3896   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -0.7959   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.1458   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    1.0014   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    1.9625   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    2.6798   -2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    3.7716   -3.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    4.3773   -4.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    4.9589   -5.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    4.1486   -2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    5.1531   -2.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    3.3978   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    3.8551   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    2.3666   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    1.5861    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    1.8624    0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    0.4766    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.2548    1.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -0.4149    2.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -1.7221    3.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.1193    2.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -2.8061    3.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -2.7233    5.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -3.7942    3.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872   -0.8729    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -1.3310    2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    0.1794    3.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    1.3305    2.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    0.5326    3.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    1.8506    3.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -2.1440   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -2.9974   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3626   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -4.7963   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -2.1762   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450   -3.9586   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -3.0734   -3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -0.9390   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    0.5629   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    2.3895   -3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    4.9443   -5.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    4.4433   -6.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    6.0661   -5.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    5.8499   -3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    3.4222   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.2767    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.7634    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -3.6454    3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.6259    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -0.6598    2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -0.0925    4.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    1.0827    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.4009    4.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    2.3527    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -2.3294   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -4.9380   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -5.6790    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -4.0151    0.2239 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 36  3  1  0
 21  7  2  0
 33 23  1  0
 18  9  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
 10 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 17 49  1  0
 23 50  1  0
 25 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 38 60  1  0
 38 61  1  0
 38 62  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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7   11   12                                                       
CONECT    8    4    6   20                                                  
CONECT    9    5   10   33                                                  
CONECT   10    6    9   34                                                  
CONECT   11    7   13   36                                                  
CONECT   12    7   14   35                                                  
CONECT   13   11   15   16                                                  
CONECT   14   12   15   25                                                  
CONECT   15   13   14   26                                                  
CONECT   16   13   21   27                                                  
CONECT   17   18   19   28                                                  
CONECT   18   17   22   29                                                  
CONECT   19   17   24   30                                                  
CONECT   20    8   21   36                                                  
CONECT   21   16   20   37                                                  
CONECT   22   18   23   38                                                  
CONECT   23   22   31   32                                                  
CONECT   24   19   37   38                                                  
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   23                                                            
CONECT   32   23                                                            
CONECT   33    1    9                                                       
CONECT   34    2   10                                                       
CONECT   35    3   12                                                       
CONECT   36   11   20                                                       
CONECT   37   21   24                                                       
CONECT   38   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0038264
HETATM    1  C1  UNL     1      -6.030  -3.144  -2.118  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.707  -3.458  -1.770  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.865  -2.580  -1.184  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.249  -1.271  -0.853  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.292  -0.390  -0.320  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.993  -0.796  -0.123  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.893   0.146  -0.099  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.130   1.001  -1.149  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.570   1.962  -1.644  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.959   2.680  -2.726  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.287   3.772  -3.292  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.724   4.377  -4.357  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.179   4.959  -5.413  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.907   4.149  -2.637  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.701   5.153  -2.975  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.311   3.398  -1.512  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.518   3.855  -0.924  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.667   2.367  -1.005  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.958   1.586   0.022  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.047   1.862   0.667  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.245   0.477   0.531  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.645  -0.255   1.575  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.694  -0.415   2.898  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.117  -1.722   3.193  1.00  0.00           O  
HETATM   25  C17 UNL     1       2.373  -2.119   2.883  1.00  0.00           C  
HETATM   26  C18 UNL     1       3.145  -2.806   3.907  1.00  0.00           C  
HETATM   27  O9  UNL     1       3.157  -2.723   5.072  1.00  0.00           O  
HETATM   28  O10 UNL     1       4.061  -3.794   3.338  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.187  -0.873   2.428  1.00  0.00           C  
HETATM   30  O11 UNL     1       4.535  -1.331   2.378  1.00  0.00           O  
HETATM   31  C20 UNL     1       3.036   0.179   3.479  1.00  0.00           C  
HETATM   32  O12 UNL     1       3.741   1.330   2.977  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.598   0.533   3.727  1.00  0.00           C  
HETATM   34  O13 UNL     1       1.372   1.851   3.441  1.00  0.00           O  
HETATM   35  C22 UNL     1      -1.628  -2.144  -0.433  1.00  0.00           C  
HETATM   36  C23 UNL     1      -2.540  -2.997  -0.944  1.00  0.00           C  
HETATM   37  O14 UNL     1      -2.272  -4.363  -1.223  1.00  0.00           O  
HETATM   38  C24 UNL     1      -1.094  -4.796  -0.590  1.00  0.00           C  
HETATM   39  H1  UNL     1      -6.335  -2.176  -1.719  1.00  0.00           H  
HETATM   40  H2  UNL     1      -6.745  -3.959  -1.872  1.00  0.00           H  
HETATM   41  H3  UNL     1      -6.062  -3.073  -3.261  1.00  0.00           H  
HETATM   42  H4  UNL     1      -5.241  -0.939  -1.012  1.00  0.00           H  
HETATM   43  H5  UNL     1      -3.668   0.563  -0.049  1.00  0.00           H  
HETATM   44  H6  UNL     1      -1.924   2.389  -3.214  1.00  0.00           H  
HETATM   45  H7  UNL     1      -2.320   4.944  -5.597  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.806   4.443  -6.381  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.921   6.066  -5.570  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.100   5.850  -3.343  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.008   3.422  -0.195  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.285  -0.277   3.414  1.00  0.00           H  
HETATM   51  H13 UNL     1       2.322  -2.763   1.993  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.027  -3.645   3.454  1.00  0.00           H  
HETATM   53  H15 UNL     1       2.813  -0.626   1.434  1.00  0.00           H  
HETATM   54  H16 UNL     1       5.028  -0.660   2.977  1.00  0.00           H  
HETATM   55  H17 UNL     1       3.607  -0.092   4.393  1.00  0.00           H  
HETATM   56  H18 UNL     1       4.223   1.083   2.169  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.359   0.401   4.784  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.247   2.353   3.378  1.00  0.00           H  
HETATM   59  H21 UNL     1      -0.609  -2.329  -0.232  1.00  0.00           H  
HETATM   60  H22 UNL     1      -0.197  -4.938  -1.103  1.00  0.00           H  
HETATM   61  H23 UNL     1      -1.373  -5.679   0.102  1.00  0.00           H  
HETATM   62  H24 UNL     1      -0.856  -4.015   0.224  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   42
CONECT    5    6    6   43
CONECT    6    7   35
CONECT    7    8   21   21
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   44
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   45   46   47
CONECT   14   15   16
CONECT   15   48
CONECT   16   17   18   18
CONECT   17   49
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23
CONECT   23   24   33   50
CONECT   24   25
CONECT   25   26   29   51
CONECT   26   27   27   28
CONECT   28   52
CONECT   29   30   31   53
CONECT   30   54
CONECT   31   32   33   55
CONECT   32   56
CONECT   33   34   57
CONECT   34   58
CONECT   35   36   36   59
CONECT   36   37
CONECT   37   38
CONECT   38   60   61   62
END

HMDB0038264
     RDKit          3D
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -6.0301   -3.1440   -2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -3.4584   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -2.5805   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -1.2715   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -0.3896   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -0.7959   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.1458   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    1.0014   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    1.9625   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    2.6798   -2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    3.7716   -3.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    4.3773   -4.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    4.9589   -5.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    4.1486   -2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    5.1531   -2.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    3.3978   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    3.8551   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    2.3666   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    1.5861    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    1.8624    0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    0.4766    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.2548    1.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -0.4149    2.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -1.7221    3.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.1193    2.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -2.8061    3.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -2.7233    5.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -3.7942    3.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872   -0.8729    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -1.3310    2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    0.1794    3.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    1.3305    2.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    0.5326    3.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    1.8506    3.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -2.1440   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -2.9974   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -4.3626   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -4.7963   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -2.1762   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450   -3.9586   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -3.0734   -3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -0.9390   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    0.5629   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    2.3895   -3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    4.9443   -5.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    4.4433   -6.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    6.0661   -5.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    5.8499   -3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    3.4222   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.2767    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.7634    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -3.6454    3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.6259    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -0.6598    2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -0.0925    4.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    1.0827    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.4009    4.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    2.3527    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -2.3294   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -4.9380   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -5.6790    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -4.0151    0.2239 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 36  3  1  0
 21  7  2  0
 33 23  1  0
 18  9  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
 10 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 17 49  1  0
 23 50  1  0
 25 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 38 60  1  0
 38 61  1  0
 38 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₄H₂₄O₁₄

Average Molecular Weight

536.439

Monoisotopic Molecular Weight

536.116605476

IUPAC Name

6-{[2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H24O14/c1-33-9-5-4-8(6-10(9)34-2)20-21(37-24-19(30)17(28)18(29)22(38-24)23(31)32)16(27)13-11(36-20)7-12(35-3)14(25)15(13)26/h4-7,17-19,22,24-26,28-30H,1-3H3,(H,31,32)

InChI Key

LURNGPWLQCDCBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glucuronides

Alternative Parents

Substituents

Flavonoid-3-o-glucuronide
Flavonoid-3-o-glycoside
7-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
6-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Ether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Oxacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0038264)
Urine (HMDB: HMDB0038264)

Organ

Liver (HMDB: HMDB0038264)
Kidney (HMDB: HMDB0038264)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038264)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038264)

Cellular substructure

Extracellular (HMDB: HMDB0038264)
Cytoplasm (HMDB: HMDB0038264)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038264)

Source

Endogenous

Endogenous (HMDB: HMDB0038264)

Plant

Plant (HMDB: HMDB0038264)

Exogenous

Food

Food (HMDB: HMDB0038264)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Not Available

Nutrient (HMDB: HMDB0038264)

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	1.33 g/L	ALOGPS
logP	1.55	ALOGPS
logP	0.31	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.57 m³·mol⁻¹	ChemAxon
Polarizability	50.11 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]+	221.718	31661259
DarkChem	[M-H]-	220.903	31661259
DeepCCS	[M+H]+	207.32	30932474
DeepCCS	[M-H]-	204.925	30932474
DeepCCS	[M-2H]-	237.809	30932474
DeepCCS	[M+Na]+	213.387	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	217.9	32859911
AllCCS	[M+NH4]+	221.5	32859911
AllCCS	[M+Na]+	222.0	32859911
AllCCS	[M-H]-	220.5	32859911
AllCCS	[M+Na-2H]-	221.7	32859911
AllCCS	[M+HCOO]-	223.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C(O)=C(OC)C=C2O1	5997.4	Standard polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C(O)=C(OC)C=C2O1	4478.0	Standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C(O)=C(OC)C=C2O1	4751.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4473.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4468.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4500.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4455.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4437.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4423.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4295.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4318.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4264.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4331.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4293.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4265.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4252.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4238.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4318.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4311.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4319.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4285.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4258.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4294.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4342.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4169.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4247.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4172.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4196.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4208.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4186.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4187.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #16	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4240.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #17	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4198.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #18	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4208.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #19	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4187.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4209.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #20	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4145.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4182.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4200.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4179.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4169.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4176.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4230.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4255.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4125.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(C(=O)O[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(O)C(O)=C(OC)C=C3O2)C=C1OC	4188.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #11	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4118.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4140.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #13	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4141.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #14	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4133.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #15	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4118.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4131.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4144.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4145.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4195.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4150.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4138.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4173.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,4TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4132.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,5TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4087.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,5TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4137.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,5TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4100.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,5TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O[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(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4143.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,5TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O[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(O[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4116.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,5TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1OC	4071.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4745.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4761.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4776.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4742.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4738.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,1TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4725.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4782.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #10	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4801.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #11	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4798.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #12	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4804.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #13	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4784.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #14	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4784.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #15	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4783.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4780.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4796.3	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4805.2	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4801.2	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4797.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4820.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4802.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,2TBDMS,isomer #9	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1OC	4819.2	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4841.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #10	COC1=CC=C(C2=C(OC3OC(C(=O)O)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(O)C(O)=C(OC)C=C3O2)C=C1OC	4867.2	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #11	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4869.7	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #12	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4923.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #13	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4908.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #14	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4888.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #15	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4881.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #16	COC1=CC=C(C2=C(OC3OC(C(=O)O[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(O)C(O)=C(OC)C=C3O2)C=C1OC	4885.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #17	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4856.0	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #18	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4907.2	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #19	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4867.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4906.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #20	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4828.1	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4893.5	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1OC	4896.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4866.4	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4867.6	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1OC	4869.9	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C(=O)O[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(O)C(O)=C(OC)C=C3O2)C=C1OC	4879.8	Semi standard non polar	33892256
3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide,3TBDMS,isomer #9	COC1=CC=C(C2=C(OC3OC(C(=O)O[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(O)C(O)=C(OC)C=C3O2)C=C1OC	4907.6	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 - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-066u-9001630000-f23bce41a2f2e13c6fb1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-014i-9410118000-5d183656be407a63ca23	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	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-trimethoxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-03y0-0109070000-d78d24cd40d6419a8965	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-03di-0109010000-2a742c29a503586ff41a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-0002-0309000000-e81c1bbb57999cfcda02	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-052r-2307490000-75a7a4bafe9594b78f07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-052f-1209210000-fcb144692a53f7af2196	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-0k96-3419000000-dc313ad28746d84c3469	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-000i-0000090000-77d1a82f22c860914f2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-052r-0005090000-82a33f8b0ab603480d19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-0a4i-0009000000-acf66bc5f7abd115e3f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-03di-0009020000-9a551920c9b3d0c7c06e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-03e0-0009090000-02a65ee9e3d19ff1f3fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-03di-0009000000-15d2b3e5f73e2977fe96	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB017560

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

85364009

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-trimethoxyflavone 3-glucuronide (HMDB0038264)

MOL for HMDB0038264 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide)

3D MOL for HMDB0038264 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide)

3D SDF for HMDB0038264 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide)

3D-SDF for HMDB0038264 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide)

PDB for HMDB0038264 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide)

3D PDB for HMDB0038264 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide)

SMILES for HMDB0038264 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide)

INCHI for HMDB0038264 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide)

Structure for HMDB0038264 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide)

3D Structure for HMDB0038264 (3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra