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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:32:51 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038262

Secondary Accession Numbers

HMDB38262

Metabolite Identification

Common Name

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

Description

3,4',5,6-Tetrahydroxy-3',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 3,4',5,6-Tetrahydroxy-3',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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    1.2375    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   -0.4125    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  4  1  0  0  0  0
  9  5  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
 20 19  2  0  0  0  0
 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

HMDB0038262
     RDKit          3D
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.7115    4.2126    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    4.6117    0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    3.7226    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    2.3851    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    1.4814    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    0.0789    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.3363    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -1.5382    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.8935    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -3.1947   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -3.5910   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -2.7516   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -4.1910   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -5.4803   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -3.8074   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -4.7107   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -2.4834    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -2.1427    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -3.0346    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.8073    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.5818    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -0.0839   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -1.2030   -0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -0.9152   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -0.2995   -3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -0.0423   -4.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.0131   -3.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -0.0455   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112   -0.8194   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    1.1505   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    1.6722   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    0.8871    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    0.5130    1.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    1.9454    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    3.2926    2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    4.1876    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    5.5335    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    3.3236    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541    5.0192    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    4.0483   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    2.0559    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -1.1116    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002   -2.3143   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095   -1.8756    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3633   -3.2520   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -6.2006   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -5.6612   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.3868   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9047   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.7392   -3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    0.3341   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501   -1.7380   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    1.9601   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    1.1140    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    1.8612    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    0.3759    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.2931    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    3.6535    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    6.1588    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 20  6  2  0
 32 22  1  0
 17  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 22 48  1  0
 24 49  1  0
 27 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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    1.2375    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   -0.4125    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  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
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 17 16  1  0  0  0  0
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 19  7  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 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
> <DATABASE_ID>
HMDB0038262

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=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/c1-33-9-5-7(3-4-8(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>
VEAQUGWEICGLMM-UHFFFAOYSA-N

> <FORMULA>
C23H22O14

> <MOLECULAR_WEIGHT>
522.4124

> <EXACT_MASS>
522.100955412

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
48.0997214948698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.16366203233333312

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.434461195275384

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5909116482675545

> <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>
1.94e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038262
     RDKit          3D
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.7115    4.2126    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    4.6117    0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    3.7226    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    2.3851    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    1.4814    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    0.0789    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.3363    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -1.5382    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.8935    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -3.1947   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -3.5910   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -2.7516   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -4.1910   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -5.4803   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -3.8074   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -4.7107   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -2.4834    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -2.1427    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -3.0346    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.8073    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.5818    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -0.0839   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -1.2030   -0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -0.9152   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -0.2995   -3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -0.0423   -4.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.0131   -3.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -0.0455   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112   -0.8194   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    1.1505   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    1.6722   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    0.8871    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    0.5130    1.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    1.9454    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    3.2926    2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    4.1876    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    5.5335    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    3.3236    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541    5.0192    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    4.0483   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    2.0559    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -1.1116    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002   -2.3143   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095   -1.8756    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3633   -3.2520   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -6.2006   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -5.6612   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.3868   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9047   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.7392   -3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    0.3341   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501   -1.7380   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    1.9601   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    1.1140    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    1.8612    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    0.3759    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.2931    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    3.6535    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    6.1588    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 20  6  2  0
 32 22  1  0
 17  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 22 48  1  0
 24 49  1  0
 27 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   0.000   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   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   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   2.310   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  -0.770   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    8                                                       
CONECT    5    7    9                                                       
CONECT    6   10   11                                                       
CONECT    7    3    5   19                                                  
CONECT    8    4    9   24                                                  
CONECT    9    5    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    HMDB0038262
HETATM    1  C1  UNL     1      -3.711   4.213   0.295  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.518   4.612   0.960  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.505   3.723   1.259  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.560   2.385   0.934  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.544   1.481   1.228  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.737   0.079   0.887  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.984  -0.336   0.688  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.348  -1.538   0.384  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.683  -1.893   0.203  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.998  -3.195  -0.106  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.294  -3.591  -0.295  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.399  -2.752  -0.263  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.011  -4.191  -0.250  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.389  -5.480  -0.558  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.714  -3.807  -0.070  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.665  -4.711  -0.190  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.367  -2.483   0.247  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.053  -2.143   0.429  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.818  -3.035   0.293  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.285  -0.807   0.762  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.625  -0.582   0.915  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.490  -0.084  -0.127  1.00  0.00           C  
HETATM   23  O8  UNL     1       2.995  -1.203  -0.819  1.00  0.00           O  
HETATM   24  C16 UNL     1       3.738  -0.915  -1.900  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.093  -0.299  -3.058  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.827  -0.042  -4.081  1.00  0.00           O  
HETATM   27  O10 UNL     1       1.775   0.013  -3.111  1.00  0.00           O  
HETATM   28  C18 UNL     1       4.935  -0.045  -1.539  1.00  0.00           C  
HETATM   29  O11 UNL     1       5.911  -0.819  -0.967  1.00  0.00           O  
HETATM   30  C19 UNL     1       4.528   1.151  -0.755  1.00  0.00           C  
HETATM   31  O12 UNL     1       5.679   1.672  -0.144  1.00  0.00           O  
HETATM   32  C20 UNL     1       3.500   0.887   0.323  1.00  0.00           C  
HETATM   33  O13 UNL     1       4.193   0.513   1.473  1.00  0.00           O  
HETATM   34  C21 UNL     1       0.565   1.945   1.875  1.00  0.00           C  
HETATM   35  C22 UNL     1       0.630   3.293   2.207  1.00  0.00           C  
HETATM   36  C23 UNL     1      -0.377   4.188   1.914  1.00  0.00           C  
HETATM   37  O14 UNL     1      -0.299   5.533   2.254  1.00  0.00           O  
HETATM   38  H1  UNL     1      -4.156   3.324   0.750  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.454   5.019   0.365  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.522   4.048  -0.797  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.470   2.056   0.416  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.425  -1.112   0.319  1.00  0.00           H  
HETATM   43  H6  UNL     1      -6.500  -2.314  -1.301  1.00  0.00           H  
HETATM   44  H7  UNL     1      -6.310  -1.876   0.433  1.00  0.00           H  
HETATM   45  H8  UNL     1      -7.363  -3.252  -0.025  1.00  0.00           H  
HETATM   46  H9  UNL     1      -2.701  -6.201  -0.664  1.00  0.00           H  
HETATM   47  H10 UNL     1      -0.792  -5.661  -0.410  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.806   0.387  -0.857  1.00  0.00           H  
HETATM   49  H12 UNL     1       4.206  -1.905  -2.233  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.433   0.739  -3.754  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.347   0.334  -2.520  1.00  0.00           H  
HETATM   52  H15 UNL     1       5.950  -1.738  -1.352  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.191   1.960  -1.461  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.888   1.114   0.671  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.985   1.861   0.491  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.589   0.376   2.257  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.394   1.293   2.164  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.529   3.654   2.730  1.00  0.00           H  
HETATM   59  H22 UNL     1      -1.053   6.159   2.022  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   34   34
CONECT    6    7   20   20
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   42
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   43   44   45
CONECT   13   14   15
CONECT   14   46
CONECT   15   16   17   17
CONECT   16   47
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   32   48
CONECT   23   24
CONECT   24   25   28   49
CONECT   25   26   26   27
CONECT   27   50
CONECT   28   29   30   51
CONECT   29   52
CONECT   30   31   32   53
CONECT   31   54
CONECT   32   33   55
CONECT   33   56
CONECT   34   35   57
CONECT   35   36   36   58
CONECT   36   37
CONECT   37   59
END

HMDB0038262
     RDKit          3D
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.7115    4.2126    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    4.6117    0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    3.7226    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    2.3851    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    1.4814    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    0.0789    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.3363    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -1.5382    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.8935    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -3.1947   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -3.5910   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -2.7516   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -4.1910   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -5.4803   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -3.8074   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -4.7107   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -2.4834    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -2.1427    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -3.0346    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.8073    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.5818    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -0.0839   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -1.2030   -0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383   -0.9152   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -0.2995   -3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -0.0423   -4.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.0131   -3.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -0.0455   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112   -0.8194   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    1.1505   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    1.6722   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    0.8871    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925    0.5130    1.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    1.9454    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    3.2926    2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    4.1876    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    5.5335    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    3.3236    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541    5.0192    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    4.0483   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    2.0559    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245   -1.1116    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5002   -2.3143   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095   -1.8756    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3633   -3.2520   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -6.2006   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -5.6612   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.3868   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9047   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.7392   -3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    0.3341   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501   -1.7380   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    1.9601   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    1.1140    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    1.8612    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    0.3759    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.2931    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    3.6535    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    6.1588    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 20  6  2  0
 32 22  1  0
 17  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 22 48  1  0
 24 49  1  0
 27 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-(4-hydroxy-3-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-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[5,6-dihydroxy-2-(4-hydroxy-3-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=CC(=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/c1-33-9-5-7(3-4-8(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

VEAQUGWEICGLMM-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
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
Flavone
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Ether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Oxacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0038262)
Urine (HMDB: HMDB0038262)

Organ

Liver (HMDB: HMDB0038262)
Kidney (HMDB: HMDB0038262)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038262)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038262)

Cellular substructure

Extracellular (HMDB: HMDB0038262)
Cytoplasm (HMDB: HMDB0038262)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038262)

Source

Endogenous

Endogenous (HMDB: HMDB0038262)

Plant

Plant (HMDB: HMDB0038262)

Exogenous

Food

Food (HMDB: HMDB0038262)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Not Available

Nutrient (HMDB: HMDB0038262)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.94 g/L	ALOGPS
logP	1.52	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	48.1 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]+	219.988	31661259
DarkChem	[M-H]-	218.256	31661259
DeepCCS	[M+H]+	204.333	30932474
DeepCCS	[M-H]-	201.937	30932474
DeepCCS	[M-2H]-	234.821	30932474
DeepCCS	[M+Na]+	210.316	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C(O)=C(OC)C=C2O1	6209.0	Standard polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C(O)=C(OC)C=C2O1	4428.1	Standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide	COC1=C(O)C=CC(=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C(O)=C(OC)C=C2O1	4743.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C	4564.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #2	COC1=CC(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)=CC=C1O	4515.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #3	COC1=CC(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)=CC=C1O	4515.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #4	COC1=CC(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)=CC=C1O	4546.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #5	COC1=CC(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)=CC=C1O	4525.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #6	COC1=CC(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)=CC=C1O	4505.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TMS,isomer #7	COC1=CC(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)=CC=C1O	4488.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #1	COC1=CC(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)=CC=C1O[Si](C)(C)C	4343.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #10	COC1=CC(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)=CC=C1O	4344.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #11	COC1=CC(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)=CC=C1O	4352.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #12	COC1=CC(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)=CC=C1O	4321.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #13	COC1=CC(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)=CC=C1O	4302.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #14	COC1=CC(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)=CC=C1O	4343.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #15	COC1=CC(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)=CC=C1O	4374.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #16	COC1=CC(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)=CC=C1O	4349.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #17	COC1=CC(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)=CC=C1O	4309.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #18	COC1=CC(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)=CC=C1O	4375.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #19	COC1=CC(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)=CC=C1O	4341.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #2	COC1=CC(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)=CC=C1O[Si](C)(C)C	4317.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #20	COC1=CC(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)=CC=C1O	4331.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #21	COC1=CC(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)=CC=C1O	4282.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #3	COC1=CC(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)=CC=C1O[Si](C)(C)C	4373.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #4	COC1=CC(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)=CC=C1O[Si](C)(C)C	4390.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #5	COC1=CC(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)=CC=C1O[Si](C)(C)C	4366.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #6	COC1=CC(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)=CC=C1O[Si](C)(C)C	4412.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #7	COC1=CC(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)=CC=C1O	4323.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #8	COC1=CC(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)=CC=C1O	4281.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TMS,isomer #9	COC1=CC(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)=CC=C1O	4358.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #1	COC1=CC(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)=CC=C1O[Si](C)(C)C	4216.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #10	COC1=CC(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)=CC=C1O[Si](C)(C)C	4279.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #11	COC1=CC(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)=CC=C1O[Si](C)(C)C	4226.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #12	COC1=CC(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)=CC=C1O[Si](C)(C)C	4289.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #13	COC1=CC(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)=CC=C1O[Si](C)(C)C	4255.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #14	COC1=CC(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)=CC=C1O[Si](C)(C)C	4273.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #15	COC1=CC(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)=CC=C1O[Si](C)(C)C	4277.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #16	COC1=CC(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)=CC=C1O	4182.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #17	COC1=CC(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)=CC=C1O	4244.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #18	COC1=CC(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)=CC=C1O	4205.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #19	COC1=CC(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)=CC=C1O	4221.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #2	COC1=CC(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)=CC=C1O[Si](C)(C)C	4215.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #20	COC1=CC(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)=CC=C1O	4220.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #21	COC1=CC(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)=CC=C1O	4189.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #22	COC1=CC(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)=CC=C1O	4202.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #23	COC1=CC(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)=CC=C1O	4251.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #24	COC1=CC(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)=CC=C1O	4276.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #25	COC1=CC(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)=CC=C1O	4263.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #26	COC1=CC(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)=CC=C1O	4191.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #27	COC1=CC(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)=CC=C1O	4224.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #28	COC1=CC(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)=CC=C1O	4229.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #29	COC1=CC(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)=CC=C1O	4214.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #3	COC1=CC(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)=CC=C1O[Si](C)(C)C	4225.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #30	COC1=CC(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)=CC=C1O	4208.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #31	COC1=CC(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)=CC=C1O	4261.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #32	COC1=CC(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)=CC=C1O	4211.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #33	COC1=CC(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)=CC=C1O	4244.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #34	COC1=CC(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)=CC=C1O	4228.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #35	COC1=CC(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)=CC=C1O	4185.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #4	COC1=CC(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)=CC=C1O[Si](C)(C)C	4206.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #5	COC1=CC(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)=CC=C1O[Si](C)(C)C	4249.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #6	COC1=CC(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)=CC=C1O[Si](C)(C)C	4195.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #7	COC1=CC(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)=CC=C1O[Si](C)(C)C	4187.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #8	COC1=CC(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)=CC=C1O[Si](C)(C)C	4197.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TMS,isomer #9	COC1=CC(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)=CC=C1O[Si](C)(C)C	4219.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #1	COC1=CC(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)=CC=C1O[Si](C)(C)C	4125.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #10	COC1=CC(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)=CC=C1O[Si](C)(C)C	4183.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #11	COC1=CC(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)=CC=C1O[Si](C)(C)C	4151.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #12	COC1=CC(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)=CC=C1O[Si](C)(C)C	4155.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #13	COC1=CC(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)=CC=C1O[Si](C)(C)C	4152.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #14	COC1=CC(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)=CC=C1O[Si](C)(C)C	4146.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #15	COC1=CC(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)=CC=C1O[Si](C)(C)C	4157.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #16	COC1=CC(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)=CC=C1O[Si](C)(C)C	4163.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #17	COC1=CC(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)=CC=C1O[Si](C)(C)C	4189.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #18	COC1=CC(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)=CC=C1O[Si](C)(C)C	4228.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #19	COC1=CC(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)=CC=C1O[Si](C)(C)C	4195.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #2	COC1=CC(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)=CC=C1O[Si](C)(C)C	4162.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #20	COC1=CC(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)=CC=C1O[Si](C)(C)C	4212.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #21	COC1=CC(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)=CC=C1O	4153.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #22	COC1=CC(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)=CC=C1O	4149.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #23	COC1=CC(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)=CC=C1O	4161.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #24	COC1=CC(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)=CC=C1O	4165.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #25	COC1=CC(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)=CC=C1O	4214.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #26	COC1=CC(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)=CC=C1O	4167.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #27	COC1=CC(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)=CC=C1O	4145.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #28	COC1=CC(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)=CC=C1O	4179.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #29	COC1=CC(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)=CC=C1O	4139.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #3	COC1=CC(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)=CC=C1O[Si](C)(C)C	4152.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #30	COC1=CC(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)=CC=C1O	4193.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #31	COC1=CC(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)=CC=C1O	4139.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #32	COC1=CC(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)=CC=C1O	4162.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #33	COC1=CC(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)=CC=C1O	4163.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #34	COC1=CC(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)=CC=C1O	4141.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #35	COC1=CC(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)=CC=C1O	4148.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #4	COC1=CC(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)=CC=C1O[Si](C)(C)C	4191.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #5	COC1=CC(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)=CC=C1O[Si](C)(C)C	4182.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #6	COC1=CC(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)=CC=C1O[Si](C)(C)C	4174.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #7	COC1=CC(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)=CC=C1O[Si](C)(C)C	4180.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #8	COC1=CC(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)=CC=C1O[Si](C)(C)C	4163.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,isomer #9	COC1=CC(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)=CC=C1O[Si](C)(C)C	4184.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #1	COC1=CC(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)=CC=C1O[Si](C)(C)C	4118.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #10	COC1=CC(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)=CC=C1O[Si](C)(C)C	4155.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #11	COC1=CC(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)=CC=C1O[Si](C)(C)C	4131.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #12	COC1=CC(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)=CC=C1O[Si](C)(C)C	4166.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #13	COC1=CC(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)=CC=C1O[Si](C)(C)C	4113.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #14	COC1=CC(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)=CC=C1O[Si](C)(C)C	4128.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #15	COC1=CC(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)=CC=C1O[Si](C)(C)C	4185.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #16	COC1=CC(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)=CC=C1O	4108.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #17	COC1=CC(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)=CC=C1O	4151.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #18	COC1=CC(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)=CC=C1O	4115.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #19	COC1=CC(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)=CC=C1O	4151.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #2	COC1=CC(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)=CC=C1O[Si](C)(C)C	4098.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #20	COC1=CC(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)=CC=C1O	4125.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #21	COC1=CC(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)=CC=C1O	4091.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #3	COC1=CC(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)=CC=C1O[Si](C)(C)C	4118.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #4	COC1=CC(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)=CC=C1O[Si](C)(C)C	4125.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #5	COC1=CC(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)=CC=C1O[Si](C)(C)C	4142.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #6	COC1=CC(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)=CC=C1O[Si](C)(C)C	4128.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #7	COC1=CC(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)=CC=C1O[Si](C)(C)C	4151.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #8	COC1=CC(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)=CC=C1O[Si](C)(C)C	4192.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,5TMS,isomer #9	COC1=CC(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)=CC=C1O[Si](C)(C)C	4143.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(OC)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4815.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #2	COC1=CC(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)=CC=C1O	4808.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #3	COC1=CC(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)=CC=C1O	4828.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #4	COC1=CC(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)=CC=C1O	4842.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #5	COC1=CC(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)=CC=C1O	4826.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #6	COC1=CC(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)=CC=C1O	4808.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,1TBDMS,isomer #7	COC1=CC(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)=CC=C1O	4789.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #1	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4839.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #10	COC1=CC(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)=CC=C1O	4844.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #11	COC1=CC(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)=CC=C1O	4841.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #12	COC1=CC(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)=CC=C1O	4854.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #13	COC1=CC(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)=CC=C1O	4883.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #14	COC1=CC(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)=CC=C1O	4860.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #15	COC1=CC(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)=CC=C1O	4856.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #16	COC1=CC(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)=CC=C1O	4848.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #17	COC1=CC(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)=CC=C1O	4850.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #18	COC1=CC(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)=CC=C1O	4852.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #19	COC1=CC(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)=CC=C1O	4846.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #2	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4842.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #20	COC1=CC(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)=CC=C1O	4848.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #21	COC1=CC(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)=CC=C1O	4832.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #3	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4855.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #4	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4842.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #5	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4850.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #6	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4866.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #7	COC1=CC(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)=CC=C1O	4828.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #8	COC1=CC(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)=CC=C1O	4831.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,2TBDMS,isomer #9	COC1=CC(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)=CC=C1O	4845.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #1	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4915.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #10	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4926.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #11	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4930.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #12	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4938.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #13	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4900.4	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #14	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4911.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #15	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4922.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #16	COC1=CC(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)=CC=C1O	4883.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #17	COC1=CC(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)=CC=C1O	4945.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #18	COC1=CC(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)=CC=C1O	4931.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #19	COC1=CC(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)=CC=C1O	4933.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #2	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4941.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #20	COC1=CC(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)=CC=C1O	4915.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #21	COC1=CC(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)=CC=C1O	4908.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #22	COC1=CC(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)=CC=C1O	4912.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #23	COC1=CC(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)=CC=C1O	4915.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #24	COC1=CC(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)=CC=C1O	4942.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #25	COC1=CC(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)=CC=C1O	4893.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #26	COC1=CC(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)=CC=C1O	4913.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #27	COC1=CC(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)=CC=C1O	4965.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #28	COC1=CC(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)=CC=C1O	4946.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #29	COC1=CC(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)=CC=C1O	4937.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #3	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4925.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #30	COC1=CC(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)=CC=C1O	4921.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #31	COC1=CC(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)=CC=C1O	4919.7	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #32	COC1=CC(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)=CC=C1O	4899.0	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #33	COC1=CC(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)=CC=C1O	4946.1	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #34	COC1=CC(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)=CC=C1O	4916.9	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #35	COC1=CC(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)=CC=C1O	4875.5	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #4	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4954.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #5	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4943.2	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #6	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4915.6	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #7	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4896.3	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #8	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4932.8	Semi standard non polar	33892256
3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,3TBDMS,isomer #9	COC1=CC(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)=CC=C1O[Si](C)(C)C(C)(C)C	4915.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4',5,6-Tetrahydroxy-3',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 - 3,4',5,6-Tetrahydroxy-3',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 - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide GC-MS (TMS_5_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide GC-MS (TBDMS_2_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4',5,6-Tetrahydroxy-3',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 - 3,4',5,6-Tetrahydroxy-3',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 - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4',5,6-Tetrahydroxy-3',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 - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide GC-MS ("3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide,4TMS,#13" 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 - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-0592-0109160000-bb4f1f2d78ec04ef2845	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-0002-0109000000-8947b1a37aa12fe78fee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-005j-1839000000-e05cf0f41fb65c38e373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-00dj-2407490000-852c3dc2d911bb1a5870	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-004j-1309210000-7e7c3a228fd34d7263b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-002b-3549000000-b206d345365eba8725b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-0002-0009020000-2f2bf46a01a95246e2b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-00dk-0009090000-b13b9e6063e42d97e4e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-00di-0000090000-44d5e1369253987d4b14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-00di-0005090000-49aba7ac34798541bc35	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-0006-0009000000-13f83911367c45b8797d	2021-09-24	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

FDB017558

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

131752323

PDB ID

Not Available

ChEBI ID

168058

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide (HMDB0038262)

MOL for HMDB0038262 (3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide)

3D MOL for HMDB0038262 (3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide)

3D SDF for HMDB0038262 (3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide)

3D-SDF for HMDB0038262 (3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide)

PDB for HMDB0038262 (3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide)

3D PDB for HMDB0038262 (3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide)

SMILES for HMDB0038262 (3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide)

INCHI for HMDB0038262 (3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide)

Structure for HMDB0038262 (3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide)

3D Structure for HMDB0038262 (3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra