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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:32:55 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038263

Secondary Accession Numbers

HMDB38263

Metabolite Identification

Common Name

3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide

Description

3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 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 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide.

Structure

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


  Mrv0541 05061310202D          

 37 40  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
   -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    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 20 15  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33  9  1  0  0  0  0
 34  2  1  0  0  0  0
 34 11  1  0  0  0  0
 35 10  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 36 23  1  0  0  0  0
 37 21  1  0  0  0  0
 37 23  1  0  0  0  0
M  END

HMDB0038263
     RDKit          3D
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.4224   -5.9663   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -5.4409   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -4.0939   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -3.1770   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -1.8358   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.3248   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.1132   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    0.8484   -0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    2.1475   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    2.8753   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    4.2345   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    4.9202   -0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683    4.1907   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    4.9079   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    6.2733   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    4.1923   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    4.8226   -0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    2.8025   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    2.1095   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.7851   -0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    0.7206   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.0527   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.3598    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -1.6184    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -1.8988    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.6484   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -1.2327   -1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -1.8520   -1.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -1.1649    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356   -2.0110    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -0.1024    2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    0.8278    2.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.6630    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    1.5598    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -2.2448   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -3.6039   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.5003   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -5.7584   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -5.5190    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -7.0719   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -3.5452   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -1.1388    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    2.3337   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    3.4993   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500    3.5783    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    4.9454   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    6.9131   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    5.8290   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -0.3253    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -2.9797    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -1.0589   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -0.6714    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -1.9781    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -0.5537    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6042    1.1648    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    1.0535    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -1.9591   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -5.4741   -1.4574 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
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  6  7  1  0
  7  8  1  0
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  9 10  2  0
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 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
 36  3  1  0
 21  7  2  0
 33 23  1  0
 18  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
 10 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 17 48  1  0
 23 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 37 59  1  0
M  END


  Mrv0541 05061310202D          

 37 40  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
   -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    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
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 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 25 13  1  0  0  0  0
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 27 15  2  0  0  0  0
 28 16  1  0  0  0  0
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 30 18  1  0  0  0  0
 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33  9  1  0  0  0  0
 34  2  1  0  0  0  0
 34 11  1  0  0  0  0
 35 10  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 36 23  1  0  0  0  0
 37 21  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038263

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)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/C23H22O14/c1-33-9-4-3-7(5-8(9)24)19-20(36-23-18(30)16(28)17(29)21(37-23)22(31)32)15(27)12-10(35-19)6-11(34-2)13(25)14(12)26/h3-6,16-18,21,23-26,28-30H,1-2H3,(H,31,32)

> <INCHI_KEY>
TTZIHUKKIDPTQT-UHFFFAOYSA-N

> <FORMULA>
C23H22O14

> <MOLECULAR_WEIGHT>
522.4124

> <EXACT_MASS>
522.100955412

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
48.16059851248398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
0.16366203233333312

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.51403755636718

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.590763749475868

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868297480421157

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999992

> <JCHEM_REFRACTIVITY>
120.0884

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038263
     RDKit          3D
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.4224   -5.9663   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -5.4409   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -4.0939   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -3.1770   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -1.8358   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.3248   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.1132   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    0.8484   -0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    2.1475   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    2.8753   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    4.2345   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    4.9202   -0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683    4.1907   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    4.9079   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    6.2733   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    4.1923   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    4.8226   -0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    2.8025   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    2.1095   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.7851   -0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    0.7206   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.0527   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.3598    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -1.6184    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -1.8988    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.6484   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -1.2327   -1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -1.8520   -1.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -1.1649    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356   -2.0110    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -0.1024    2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    0.8278    2.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.6630    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    1.5598    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -2.2448   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -3.6039   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.5003   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -5.7584   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -5.5190    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -7.0719   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -3.5452   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -1.1388    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    2.3337   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    3.4993   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500    3.5783    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    4.9454   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    6.9131   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    5.8290   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -0.3253    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -2.9797    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -1.0589   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -0.6714    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -1.9781    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -0.5537    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.7456    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.1648    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    1.0535    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -1.9591   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -5.4741   -1.4574 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
 36  3  1  0
 21  7  2  0
 33 23  1  0
 18  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
 10 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 17 48  1  0
 23 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 37 59  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   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       1.334  -0.770   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  -2.310   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+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      -2.667   0.000   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       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    7    8                                                       
CONECT    6   10   11                                                       
CONECT    7    3    5   19                                                  
CONECT    8    5    9   24                                                  
CONECT    9    4    8   33                                                  
CONECT   10    6   12   35                                                  
CONECT   11    6   13   34                                                  
CONECT   12   10   14   15                                                  
CONECT   13   11   14   25                                                  
CONECT   14   12   13   26                                                  
CONECT   15   12   20   27                                                  
CONECT   16   17   18   28                                                  
CONECT   17   16   21   29                                                  
CONECT   18   16   23   30                                                  
CONECT   19    7   20   35                                                  
CONECT   20   15   19   36                                                  
CONECT   21   17   22   37                                                  
CONECT   22   21   31   32                                                  
CONECT   23   18   36   37                                                  
CONECT   24    8                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   22                                                            
CONECT   32   22                                                            
CONECT   33    1    9                                                       
CONECT   34    2   11                                                       
CONECT   35   10   19                                                       
CONECT   36   20   23                                                       
CONECT   37   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0038263
HETATM    1  C1  UNL     1      -3.422  -5.966  -0.420  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.164  -5.441  -0.741  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.868  -4.094  -0.677  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.821  -3.177  -0.285  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.529  -1.836  -0.220  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.267  -1.325  -0.543  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.027   0.113  -0.513  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.148   0.848  -0.504  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.171   2.147  -0.480  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.357   2.875  -0.471  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.365   4.235  -0.447  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.559   4.920  -0.438  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.768   4.191  -0.455  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.154   4.908  -0.431  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.172   6.273  -0.406  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.979   4.192  -0.440  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.253   4.823  -0.425  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.957   2.802  -0.464  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.236   2.110  -0.472  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.291   2.785  -0.459  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.193   0.721  -0.494  1.00  0.00           C  
HETATM   22  O7  UNL     1       1.366   0.053  -0.488  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.057  -0.360   0.710  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.477  -1.618   0.556  1.00  0.00           O  
HETATM   25  C17 UNL     1       3.789  -1.899   0.306  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.081  -1.648  -1.121  1.00  0.00           C  
HETATM   27  O9  UNL     1       3.183  -1.233  -1.892  1.00  0.00           O  
HETATM   28  O10 UNL     1       5.334  -1.852  -1.685  1.00  0.00           O  
HETATM   29  C19 UNL     1       4.755  -1.165   1.189  1.00  0.00           C  
HETATM   30  O11 UNL     1       5.436  -2.011   2.055  1.00  0.00           O  
HETATM   31  C20 UNL     1       4.082  -0.102   2.014  1.00  0.00           C  
HETATM   32  O12 UNL     1       4.990   0.828   2.516  1.00  0.00           O  
HETATM   33  C21 UNL     1       3.051   0.663   1.177  1.00  0.00           C  
HETATM   34  O13 UNL     1       2.411   1.560   2.054  1.00  0.00           O  
HETATM   35  C22 UNL     1      -0.340  -2.245  -0.930  1.00  0.00           C  
HETATM   36  C23 UNL     1      -0.620  -3.604  -0.999  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.367  -4.500  -1.400  1.00  0.00           O  
HETATM   38  H1  UNL     1      -4.094  -5.758  -1.291  1.00  0.00           H  
HETATM   39  H2  UNL     1      -3.897  -5.519   0.463  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.345  -7.072  -0.334  1.00  0.00           H  
HETATM   41  H4  UNL     1      -3.804  -3.545  -0.030  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.286  -1.139   0.089  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.292   2.334  -0.484  1.00  0.00           H  
HETATM   44  H7  UNL     1      -5.772   3.499  -1.299  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.850   3.578   0.468  1.00  0.00           H  
HETATM   46  H9  UNL     1      -6.592   4.945  -0.513  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.413   6.913  -0.393  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.279   5.829  -0.407  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.232  -0.325   1.488  1.00  0.00           H  
HETATM   50  H13 UNL     1       3.947  -2.980   0.484  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.934  -1.059  -1.917  1.00  0.00           H  
HETATM   52  H15 UNL     1       5.503  -0.671   0.545  1.00  0.00           H  
HETATM   53  H16 UNL     1       5.005  -1.978   2.933  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.558  -0.554   2.881  1.00  0.00           H  
HETATM   55  H18 UNL     1       4.617   1.746   2.495  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.604   1.165   0.382  1.00  0.00           H  
HETATM   57  H20 UNL     1       2.174   1.053   2.851  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.641  -1.959  -1.232  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.191  -5.474  -1.457  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7   35
CONECT    7    8   21   21
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   43
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   44   45   46
CONECT   14   15   16
CONECT   15   47
CONECT   16   17   18   18
CONECT   17   48
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23
CONECT   23   24   33   49
CONECT   24   25
CONECT   25   26   29   50
CONECT   26   27   27   28
CONECT   28   51
CONECT   29   30   31   52
CONECT   30   53
CONECT   31   32   33   54
CONECT   32   55
CONECT   33   34   56
CONECT   34   57
CONECT   35   36   36   58
CONECT   36   37
CONECT   37   59
END

HMDB0038263
     RDKit          3D
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.4224   -5.9663   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -5.4409   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -4.0939   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -3.1770   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -1.8358   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.3248   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.1132   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    0.8484   -0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    2.1475   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    2.8753   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    4.2345   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    4.9202   -0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683    4.1907   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    4.9079   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    6.2733   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    4.1923   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    4.8226   -0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    2.8025   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    2.1095   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.7851   -0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    0.7206   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    0.0527   -0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.3598    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -1.6184    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -1.8988    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -1.6484   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -1.2327   -1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -1.8520   -1.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -1.1649    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356   -2.0110    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -0.1024    2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    0.8278    2.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    0.6630    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    1.5598    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -2.2448   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -3.6039   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -4.5003   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -5.7584   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -5.5190    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -7.0719   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -3.5452   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -1.1388    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    2.3337   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725    3.4993   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500    3.5783    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    4.9454   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    6.9131   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    5.8290   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -0.3253    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -2.9797    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -1.0589   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -0.6714    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -1.9781    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -0.5537    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.7456    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.1648    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    1.0535    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -1.9591   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -5.4741   -1.4574 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
 36  3  1  0
 21  7  2  0
 33 23  1  0
 18  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
 10 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 17 48  1  0
 23 49  1  0
 25 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
 35 58  1  0
 37 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₃H₂₂O₁₄

Average Molecular Weight

522.4124

Monoisotopic Molecular Weight

522.100955412

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)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/C23H22O14/c1-33-9-4-3-7(5-8(9)24)19-20(36-23-18(30)16(28)17(29)21(37-23)22(31)32)15(27)12-10(35-19)6-11(34-2)13(25)14(12)26/h3-6,16-18,21,23-26,28-30H,1-2H3,(H,31,32)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038263)

Organ

Liver (HMDB: HMDB0038263)
Kidney (HMDB: HMDB0038263)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038263)

Cellular substructure

Extracellular (HMDB: HMDB0038263)
Cytoplasm (HMDB: HMDB0038263)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038263)

Source

Endogenous

Endogenous (HMDB: HMDB0038263)

Plant

Plant (HMDB: HMDB0038263)

Exogenous

Food

Food (HMDB: HMDB0038263)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0038263)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0038263)

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	2.08 g/L	ALOGPS
logP	1.53	ALOGPS
logP	0.16	ChemAxon
logS	-2.4	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	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.09 m³·mol⁻¹	ChemAxon
Polarizability	48.16 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]+	219.501	31661259
DarkChem	[M-H]-	217.853	31661259
DeepCCS	[M+H]+	205.414	30932474
DeepCCS	[M-H]-	203.018	30932474
DeepCCS	[M-2H]-	235.902	30932474
DeepCCS	[M+Na]+	211.467	30932474
AllCCS	[M+H]+	216.1	32859911
AllCCS	[M+H-H2O]+	214.1	32859911
AllCCS	[M+NH4]+	217.9	32859911
AllCCS	[M+Na]+	218.4	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	216.4	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.59 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4829 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.02 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	101.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2012.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	102.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	396.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	399.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	343.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	727.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	421.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1349.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	315.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	446.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	340.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	262.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide	COC1=C(O)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	6180.4	Standard polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide	COC1=C(O)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	4438.2	Standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide	COC1=C(O)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	4747.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4560.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TMS,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)C(O)=C(OC)C=C3O2)C=C1O	4548.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #3	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=C1O	4553.1	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #4	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=C1O	4576.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #5	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=C1O	4545.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #6	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=C1O	4528.1	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #7	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=C1O	4512.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #1	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=C1O[Si](C)(C)C	4341.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #10	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=C1O	4368.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #11	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=C1O	4375.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #12	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=C1O	4348.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #13	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=C1O	4325.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,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)C(O)=C(OC)C=C3O2)C=C1O	4364.1	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,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)C(O)=C(OC)C=C3O2)C=C1O	4399.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #16	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=C1O	4369.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,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)=C(OC)C=C3O2)C=C1O	4331.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,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)=C(OC)C=C3O2)C=C1O	4393.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #19	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=C1O	4364.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #2	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=C1O[Si](C)(C)C	4307.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,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)=C(OC)C=C3O2)C=C1O	4346.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #21	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=C1O	4295.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #3	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=C1O[Si](C)(C)C	4365.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #4	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=C1O[Si](C)(C)C	4380.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #5	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=C1O[Si](C)(C)C	4361.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #6	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=C1O[Si](C)(C)C	4405.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #7	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=C1O	4342.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #8	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=C1O	4303.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #9	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=C1O	4376.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #1	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=C1O[Si](C)(C)C	4203.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #10	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=C1O[Si](C)(C)C	4272.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,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)C(O)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4221.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,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=C1O[Si](C)(C)C	4282.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #13	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=C1O[Si](C)(C)C	4247.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #14	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=C1O[Si](C)(C)C	4264.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 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)C(O)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4269.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #16	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=C1O	4179.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #17	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=C1O	4258.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #18	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=C1O	4215.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #19	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=C1O	4231.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #2	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=C1O[Si](C)(C)C	4205.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #20	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=C1O	4227.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #21	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=C1O	4195.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #22	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=C1O	4206.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #23	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=C1O	4263.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #24	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=C1O	4292.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #25	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=C1O	4278.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #26	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=C1O	4191.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #27	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=C1O	4242.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #28	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=C1O	4242.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #29	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=C1O	4224.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #3	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=C1O[Si](C)(C)C	4216.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #30	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=C1O	4217.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #31	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=C1O	4276.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #32	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=C1O	4210.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #33	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=C1O	4259.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #34	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=C1O	4235.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #35	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=C1O	4193.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #4	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=C1O[Si](C)(C)C	4202.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #5	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=C1O[Si](C)(C)C	4241.1	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #6	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=C1O[Si](C)(C)C	4181.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #7	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=C1O[Si](C)(C)C	4174.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #8	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=C1O[Si](C)(C)C	4188.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #9	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=C1O[Si](C)(C)C	4207.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #1	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=C1O[Si](C)(C)C	4107.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #10	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=C1O[Si](C)(C)C	4173.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #11	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=C1O[Si](C)(C)C	4136.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,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[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4141.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #13	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=C1O[Si](C)(C)C	4137.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #14	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=C1O[Si](C)(C)C	4136.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #15	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=C1O[Si](C)(C)C	4145.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #16	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=C1O[Si](C)(C)C	4153.1	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #17	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=C1O[Si](C)(C)C	4181.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #18	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=C1O[Si](C)(C)C	4220.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #19	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=C1O[Si](C)(C)C	4185.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,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[Si](C)(C)C)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4149.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #20	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=C1O[Si](C)(C)C	4202.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #21	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=C1O	4150.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #22	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=C1O	4140.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #23	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=C1O	4149.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #24	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=C1O	4174.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #25	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=C1O	4222.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #26	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=C1O	4174.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #27	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=C1O	4148.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #28	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=C1O	4185.1	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #29	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=C1O	4137.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #3	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=C1O[Si](C)(C)C	4141.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #30	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=C1O	4208.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #31	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=C1O	4139.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #32	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=C1O	4152.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #33	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=C1O	4173.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #34	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=C1O	4146.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #35	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=C1O	4147.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #4	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=C1O[Si](C)(C)C	4179.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 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)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4169.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #6	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=C1O[Si](C)(C)C	4160.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #7	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=C1O[Si](C)(C)C	4170.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #8	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=C1O[Si](C)(C)C	4153.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #9	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=C1O[Si](C)(C)C	4174.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 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)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4104.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,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[Si](C)(C)C)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4146.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #11	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=C1O[Si](C)(C)C	4118.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #12	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=C1O[Si](C)(C)C	4153.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,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[Si](C)(C)C)C(O)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4100.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #14	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=C1O[Si](C)(C)C	4119.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #15	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=C1O[Si](C)(C)C	4176.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #16	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=C1O	4106.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #17	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=C1O	4147.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #18	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=C1O	4111.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #19	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=C1O	4157.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #2	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=C1O[Si](C)(C)C	4086.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #20	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=C1O	4125.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #21	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=C1O	4088.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #3	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=C1O[Si](C)(C)C	4103.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,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[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4117.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,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[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4132.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #6	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=C1O[Si](C)(C)C	4122.1	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,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)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4140.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,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)C(O[Si](C)(C)C)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	4180.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #9	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=C1O[Si](C)(C)C	4130.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4806.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TBDMS,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)C(O)=C(OC)C=C3O2)C=C1O	4838.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #3	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=C1O	4862.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #4	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=C1O	4867.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #5	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=C1O	4848.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #6	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=C1O	4836.1	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #7	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=C1O	4825.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #1	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=C1O[Si](C)(C)C(C)(C)C	4829.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,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)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1O	4863.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #11	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=C1O	4862.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #12	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=C1O	4879.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #13	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=C1O	4904.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 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[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1O	4883.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,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)C(O)=C(OC)C=C3O2)C=C1O	4877.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #16	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=C1O	4874.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,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)=C(OC)C=C3O2)C=C1O	4871.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,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)=C(OC)C=C3O2)C=C1O	4874.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #19	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=C1O	4877.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #2	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=C1O[Si](C)(C)C(C)(C)C	4828.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,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)=C(OC)C=C3O2)C=C1O	4875.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #21	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=C1O	4858.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #3	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=C1O[Si](C)(C)C(C)(C)C	4841.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 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)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4828.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #5	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=C1O[Si](C)(C)C(C)(C)C	4842.1	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #6	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=C1O[Si](C)(C)C(C)(C)C	4852.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #7	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=C1O	4853.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #8	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=C1O	4852.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,2TBDMS,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)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1O	4866.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #1	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=C1O[Si](C)(C)C(C)(C)C	4892.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #10	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=C1O[Si](C)(C)C(C)(C)C	4908.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #11	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=C1O[Si](C)(C)C(C)(C)C	4916.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 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)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4918.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #13	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=C1O[Si](C)(C)C(C)(C)C	4885.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #14	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=C1O[Si](C)(C)C(C)(C)C	4896.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 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)C(O)=C(OC)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4908.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #16	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=C1O	4902.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #17	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=C1O	4969.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #18	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=C1O	4951.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #19	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=C1O	4951.1	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #2	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=C1O[Si](C)(C)C(C)(C)C	4928.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #20	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=C1O	4933.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #21	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=C1O	4923.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #22	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=C1O	4924.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #23	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=C1O	4934.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #24	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=C1O	4960.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #25	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=C1O	4911.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #26	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=C1O	4930.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #27	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=C1O	4990.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #28	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=C1O	4966.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #29	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=C1O	4959.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 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)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4909.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #30	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=C1O	4937.3	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #31	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=C1O	4937.7	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #32	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=C1O	4919.6	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #33	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=C1O	4972.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #34	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=C1O	4937.2	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #35	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=C1O	4897.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #4	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=C1O[Si](C)(C)C(C)(C)C	4940.9	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #5	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=C1O[Si](C)(C)C(C)(C)C	4928.5	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #6	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=C1O[Si](C)(C)C(C)(C)C	4896.0	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 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)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4878.4	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #8	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=C1O[Si](C)(C)C(C)(C)C	4915.8	Semi standard non polar	33892256
3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #9	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=C1O[Si](C)(C)C(C)(C)C	4897.5	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 - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbc-9103520000-4991758732621ed95487	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-0zfr-9200048000-7118f09e83999c0b757e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_3_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_4_21) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TBDMS_2_21) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS (TBDMS_3_35) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide GC-MS ("3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide,1TMS,#2" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-0592-0109160000-163dbbb5a7de0152b95a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-0002-0109000000-1ec970ee3b6e3da08140	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-00us-0639000000-31fa38a50b053dde4444	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-00dj-2407490000-210c2f28bc98cf261ed7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-004j-1309110000-94958dbff86f0d076dae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-002b-3429000000-33a3a889fadc55dfa41c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-0002-0009020000-2f2bf46a01a95246e2b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-00dk-0009090000-b13b9e6063e42d97e4e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-00di-0000090000-44d5e1369253987d4b14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-00di-0005090000-49aba7ac34798541bc35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-0006-0009000000-29a3beceb89831165ed7	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

FDB017559

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

85306736

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 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide (HMDB0038263)

MOL for HMDB0038263 (3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide)

3D MOL for HMDB0038263 (3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide)

3D SDF for HMDB0038263 (3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide)

3D-SDF for HMDB0038263 (3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide)

PDB for HMDB0038263 (3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide)

3D PDB for HMDB0038263 (3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide)

SMILES for HMDB0038263 (3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide)

INCHI for HMDB0038263 (3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide)

Structure for HMDB0038263 (3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide)

3D Structure for HMDB0038263 (3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra