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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:33:02 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038265

Secondary Accession Numbers

HMDB38265

Metabolite Identification

Common Name

3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide

Description

3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide.

Structure

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


  Mrv0541 05061310202D          

 37 41  0  0  0  0            999 V2000
    6.3569   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24  8  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 22  2  0  0  0  0
 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32  9  1  0  0  0  0
 33  6  1  0  0  0  0
 33 11  1  0  0  0  0
 34  6  1  0  0  0  0
 34 19  1  0  0  0  0
 35 10  1  0  0  0  0
 35 18  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

HMDB0038265
     RDKit          3D
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide
 57 61  0  0  0  0  0  0  0  0999 V2000
   -3.9614   -5.5332    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -4.9064    1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -3.6181    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -2.9603    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -1.6978   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -1.0046    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    0.3499    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.9927   -0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    2.1922   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.8427   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450    4.1259   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    4.8163   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    4.2086   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    4.8559   -1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    2.9163   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    2.2895   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    2.9075   -0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    0.9730    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    0.4744    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -0.2805    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.0526    1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -1.7826    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -2.0891    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -1.6644    3.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -2.8393    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -1.1366    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.3468    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -0.3196   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.3061   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    0.6250   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.4259    0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    6.0601   -2.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    6.1361   -3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    4.9748   -2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.6750    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -2.9719    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -3.5684    2.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -5.6750    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -6.4918    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -4.8889    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -3.4949   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.2004   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.2880   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    5.8003   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -0.8370   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -2.7572    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -3.8088    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.9470   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -0.7620    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -1.0233   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.1514   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    1.2649   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    0.9148    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    6.0625   -4.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    7.0472   -2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -1.1855    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -4.4830    3.1358 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  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 18  7  2  0
 30 20  1  0
 15  9  1  0
 34 11  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
 14 44  1  0
 20 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
 33 55  1  0
 35 56  1  0
 37 57  1  0
M  END


  Mrv0541 05061310202D          

 37 41  0  0  0  0            999 V2000
    6.3569   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24  8  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 22  2  0  0  0  0
 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32  9  1  0  0  0  0
 33  6  1  0  0  0  0
 33 11  1  0  0  0  0
 34  6  1  0  0  0  0
 34 19  1  0  0  0  0
 35 10  1  0  0  0  0
 35 18  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>
HMDB0038265

> <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)C3=C(OCO3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O14/c1-32-9-3-2-7(4-8(9)24)18-20(36-23-17(29)15(27)16(28)21(37-23)22(30)31)14(26)12-10(35-18)5-11-19(13(12)25)34-6-33-11/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)

> <INCHI_KEY>
ZPQIJJKOFIOFNV-UHFFFAOYSA-N

> <FORMULA>
C23H20O14

> <MOLECULAR_WEIGHT>
520.3965

> <EXACT_MASS>
520.085305348

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
47.79657410693221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[9-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
0.24813208733333353

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.689596881512673

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.574392719923697

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868297480421157

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
117.41119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[9-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038265
     RDKit          3D
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide
 57 61  0  0  0  0  0  0  0  0999 V2000
   -3.9614   -5.5332    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -4.9064    1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -3.6181    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -2.9603    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -1.6978   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -1.0046    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    0.3499    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.9927   -0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    2.1922   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.8427   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450    4.1259   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    4.8163   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    4.2086   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    4.8559   -1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    2.9163   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    2.2895   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    2.9075   -0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    0.9730    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    0.4744    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -0.2805    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.0526    1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -1.7826    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -2.0891    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -1.6644    3.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -2.8393    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -1.1366    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.3468    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -0.3196   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.3061   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    0.6250   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.4259    0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    6.0601   -2.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    6.1361   -3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    4.9748   -2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.6750    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -2.9719    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -3.5684    2.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -5.6750    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -6.4918    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -4.8889    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -3.4949   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.2004   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.2880   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    5.8003   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -0.8370   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -2.7572    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -3.8088    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.9470   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -0.7620    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -1.0233   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.1514   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    1.2649   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    0.9148    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    6.0625   -4.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    7.0472   -2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -1.1855    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -4.4830    3.1358 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  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 18  7  2  0
 30 20  1  0
 15  9  1  0
 34 11  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
 14 44  1  0
 20 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
 33 55  1  0
 35 56  1  0
 37 57  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      11.866  -0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.507  -3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.865  -9.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.531  -9.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.532  -2.843   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.197  -6.693   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.864  -6.693   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.199  -9.773   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.531 -11.313   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.199  -6.693   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.530  -9.003   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.864 -11.313   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.532   0.237   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.602  -2.367   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.602  -4.859   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.864  -2.073   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.531  -5.153   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.198  -7.463   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    3    7                                                       
CONECT    3    2    9                                                       
CONECT    4    7    8                                                       
CONECT    5   10   11                                                       
CONECT    6   33   34                                                       
CONECT    7    2    4   18                                                  
CONECT    8    4    9   24                                                  
CONECT    9    3    8   32                                                  
CONECT   10    5   12   35                                                  
CONECT   11    5   19   33                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12   19   25                                                  
CONECT   14   12   20   26                                                  
CONECT   15   16   17   27                                                  
CONECT   16   15   21   28                                                  
CONECT   17   15   23   29                                                  
CONECT   18    7   20   35                                                  
CONECT   19   11   13   34                                                  
CONECT   20   14   18   36                                                  
CONECT   21   16   22   37                                                  
CONECT   22   21   30   31                                                  
CONECT   23   17   36   37                                                  
CONECT   24    8                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   22                                                            
CONECT   31   22                                                            
CONECT   32    1    9                                                       
CONECT   33    6   11                                                       
CONECT   34    6   19                                                       
CONECT   35   10   18                                                       
CONECT   36   20   23                                                       
CONECT   37   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0038265
HETATM    1  C1  UNL     1      -3.961  -5.533   1.160  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.816  -4.906   1.733  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.440  -3.618   1.344  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.211  -2.960   0.384  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.867  -1.698  -0.018  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.754  -1.005   0.491  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.503   0.350   0.045  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.537   0.993  -0.565  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.472   2.192  -1.015  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.520   2.843  -1.632  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.445   4.126  -2.109  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.256   4.816  -1.968  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.187   4.209  -1.362  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.026   4.856  -1.197  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.294   2.916  -0.893  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.245   2.289  -0.285  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.816   2.907  -0.158  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.316   0.973   0.207  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.781   0.474   0.773  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.846  -0.280   0.208  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.357  -1.053   1.199  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.468  -1.783   1.041  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.030  -2.089   2.388  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.457  -1.664   3.420  1.00  0.00           O  
HETATM   25  O8  UNL     1       5.179  -2.839   2.591  1.00  0.00           O  
HETATM   26  C18 UNL     1       4.565  -1.137   0.234  1.00  0.00           C  
HETATM   27  O9  UNL     1       5.408  -0.347   0.988  1.00  0.00           O  
HETATM   28  C19 UNL     1       4.004  -0.320  -0.902  1.00  0.00           C  
HETATM   29  O10 UNL     1       4.986   0.306  -1.617  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.980   0.625  -0.291  1.00  0.00           C  
HETATM   31  O11 UNL     1       3.462   1.426   0.703  1.00  0.00           O  
HETATM   32  O12 UNL     1      -2.448   6.060  -2.520  1.00  0.00           O  
HETATM   33  C21 UNL     1      -3.677   6.136  -3.220  1.00  0.00           C  
HETATM   34  O13 UNL     1      -4.362   4.975  -2.757  1.00  0.00           O  
HETATM   35  C22 UNL     1      -1.039  -1.675   1.417  1.00  0.00           C  
HETATM   36  C23 UNL     1      -1.361  -2.972   1.853  1.00  0.00           C  
HETATM   37  O14 UNL     1      -0.560  -3.568   2.805  1.00  0.00           O  
HETATM   38  H1  UNL     1      -3.843  -5.675   0.063  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.110  -6.492   1.695  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.834  -4.889   1.392  1.00  0.00           H  
HETATM   41  H4  UNL     1      -4.068  -3.495  -0.008  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.470  -1.200  -0.761  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.452   2.288  -1.735  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.171   5.800  -1.512  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.493  -0.837  -0.685  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.216  -2.757   0.574  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.260  -3.809   2.321  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.169  -1.947  -0.211  1.00  0.00           H  
HETATM   49  H12 UNL     1       5.806  -0.762   1.767  1.00  0.00           H  
HETATM   50  H13 UNL     1       3.425  -1.023  -1.544  1.00  0.00           H  
HETATM   51  H14 UNL     1       4.634   1.151  -2.010  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.637   1.265  -1.130  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.492   0.915   1.546  1.00  0.00           H  
HETATM   54  H17 UNL     1      -3.417   6.063  -4.302  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.255   7.047  -2.968  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.182  -1.185   1.895  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.761  -4.483   3.136  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   18   18
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   43
CONECT   11   12   12   34
CONECT   12   13   32
CONECT   13   14   15   15
CONECT   14   44
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   30   45
CONECT   21   22
CONECT   22   23   26   46
CONECT   23   24   24   25
CONECT   25   47
CONECT   26   27   28   48
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   52
CONECT   31   53
CONECT   32   33
CONECT   33   34   54   55
CONECT   35   36   36   56
CONECT   36   37
CONECT   37   57
END

HMDB0038265
     RDKit          3D
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide
 57 61  0  0  0  0  0  0  0  0999 V2000
   -3.9614   -5.5332    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -4.9064    1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -3.6181    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -2.9603    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -1.6978   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -1.0046    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    0.3499    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.9927   -0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    2.1922   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.8427   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450    4.1259   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    4.8163   -1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    4.2086   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    4.8559   -1.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    2.9163   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    2.2895   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    2.9075   -0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    0.9730    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    0.4744    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -0.2805    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.0526    1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -1.7826    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -2.0891    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -1.6644    3.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -2.8393    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -1.1366    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.3468    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -0.3196   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.3061   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    0.6250   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.4259    0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    6.0601   -2.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    6.1361   -3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    4.9748   -2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.6750    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -2.9719    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -3.5684    2.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431   -5.6750    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -6.4918    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -4.8889    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -3.4949   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.2004   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    2.2880   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    5.8003   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -0.8370   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -2.7572    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -3.8088    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.9470   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -0.7620    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -1.0233   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.1514   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    1.2649   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    0.9148    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    6.0625   -4.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    7.0472   -2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816   -1.1855    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -4.4830    3.1358 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  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 18  7  2  0
 30 20  1  0
 15  9  1  0
 34 11  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
 14 44  1  0
 20 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
 33 55  1  0
 35 56  1  0
 37 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[9-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₂₃H₂₀O₁₄

Average Molecular Weight

520.3965

Monoisotopic Molecular Weight

520.085305348

IUPAC Name

3,4,5-trihydroxy-6-{[9-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[9-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}oxane-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)C3=C(OCO3)C=C2O1

InChI Identifier

InChI=1S/C23H20O14/c1-32-9-3-2-7(4-8(9)24)18-20(36-23-17(29)15(27)16(28)21(37-23)22(30)31)14(26)12-10(35-18)5-11-19(13(12)25)34-6-33-11/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)

InChI Key

ZPQIJJKOFIOFNV-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
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Benzodioxole
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Hydroxy acid
Pyran
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Ether
Monocarboxylic acid or derivatives
Acetal
Polyol
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
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: HMDB0038265)

Organ

Liver (HMDB: HMDB0038265)
Kidney (HMDB: HMDB0038265)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038265)

Cellular substructure

Extracellular (HMDB: HMDB0038265)
Cytoplasm (HMDB: HMDB0038265)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038265)

Source

Endogenous

Endogenous (HMDB: HMDB0038265)

Plant

Plant (HMDB: HMDB0038265)

Exogenous

Food

Food (HMDB: HMDB0038265)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0038265)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0038265)

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	1.97 g/L	ALOGPS
logP	1.27	ALOGPS
logP	0.25	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.41 m³·mol⁻¹	ChemAxon
Polarizability	47.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	218.191	31661259
DarkChem	[M-H]-	216.208	31661259
DeepCCS	[M+H]+	202.459	30932474
DeepCCS	[M-H]-	200.064	30932474
DeepCCS	[M-2H]-	232.948	30932474
DeepCCS	[M+Na]+	208.577	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	212.6	32859911
AllCCS	[M+NH4]+	216.4	32859911
AllCCS	[M+Na]+	216.9	32859911
AllCCS	[M-H]-	213.5	32859911
AllCCS	[M+Na-2H]-	214.2	32859911
AllCCS	[M+HCOO]-	215.1	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.	5.01 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0935 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	88.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2241.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	77.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	404.2 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	422.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	301.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	765.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	447.9 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	1535.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	278.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	459.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	290.1 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	274.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C3=C(OCO3)C=C2O1	5736.1	Standard polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C3=C(OCO3)C=C2O1	4293.2	Standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C3=C(OCO3)C=C2O1	4747.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,1TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4450.2	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C4=C(C=C3O2)OCO4)C=C1O	4456.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C4=C(C=C3O2)OCO4)C=C1O	4497.4	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C4=C(C=C3O2)OCO4)C=C1O	4488.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C4=C(C=C3O2)OCO4)C=C1O	4485.5	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C4=C(C=C3O2)OCO4)C=C1O	4517.5	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4386.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #10	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)C4=C(C=C3O2)OCO4)C=C1O	4425.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,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)C4=C(C=C3O2)OCO4)C=C1O	4450.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #12	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O	4410.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #13	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)C4=C(C=C3O2)OCO4)C=C1O	4406.4	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #14	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)C4=C(C=C3O2)OCO4)C=C1O	4397.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #15	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)C4=C(C=C3O2)OCO4)C=C1O	4423.2	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4364.6	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4335.7	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4366.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4364.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #6	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)C4=C(C=C3O2)OCO4)C=C1O	4376.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #7	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)C4=C(C=C3O2)OCO4)C=C1O	4391.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,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)C4=C(C=C3O2)OCO4)C=C1O	4386.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,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)C4=C(C=C3O2)OCO4)C=C1O	4386.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4290.2	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4309.7	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O	4327.5	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #12	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)C4=C(C=C3O2)OCO4)C=C1O	4306.7	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #13	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)C4=C(C=C3O2)OCO4)C=C1O	4306.1	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #14	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)C4=C(C=C3O2)OCO4)C=C1O	4327.1	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #15	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)C4=C(C=C3O2)OCO4)C=C1O	4331.1	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #16	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)C4=C(C=C3O2)OCO4)C=C1O	4312.1	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #17	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)C4=C(C=C3O2)OCO4)C=C1O	4339.5	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #18	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)C4=C(C=C3O2)OCO4)C=C1O	4324.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O	4331.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4278.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #20	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)C4=C(C=C3O2)OCO4)C=C1O	4332.7	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4313.2	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4301.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4308.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4331.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4303.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4288.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4293.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4254.6	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4264.4	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1O	4258.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,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)C4=C(C=C3O2)OCO4)C=C1O	4288.6	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,isomer #13	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)C4=C(C=C3O2)OCO4)C=C1O	4252.2	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,isomer #14	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)C4=C(C=C3O2)OCO4)C=C1O	4276.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,isomer #15	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)C4=C(C=C3O2)OCO4)C=C1O	4261.4	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4265.5	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4248.7	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4245.2	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4253.4	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4261.5	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4276.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4299.5	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4279.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,5TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4222.7	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,5TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4251.7	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,5TMS,isomer #3	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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4212.7	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4220.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,5TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C	4265.1	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,5TMS,isomer #6	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)C4=C(C=C3O2)OCO4)C=C1O	4217.4	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4724.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C4=C(C=C3O2)OCO4)C=C1O	4753.2	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C4=C(C=C3O2)OCO4)C=C1O	4807.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C4=C(C=C3O2)OCO4)C=C1O	4779.2	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C4=C(C=C3O2)OCO4)C=C1O	4787.4	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C4=C(C=C3O2)OCO4)C=C1O	4814.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4870.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #10	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)C4=C(C=C3O2)OCO4)C=C1O	4945.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,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)C4=C(C=C3O2)OCO4)C=C1O	4935.2	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O	4910.4	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #13	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)C4=C(C=C3O2)OCO4)C=C1O	4911.6	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #14	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O	4885.5	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #15	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)C4=C(C=C3O2)OCO4)C=C1O	4920.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4833.1	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4807.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4858.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4826.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #6	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)C4=C(C=C3O2)OCO4)C=C1O	4893.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #7	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)C4=C(C=C3O2)OCO4)C=C1O	4890.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O	4894.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #9	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)C4=C(C=C3O2)OCO4)C=C1O	4881.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #1	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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4967.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #10	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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4964.2	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #11	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)C4=C(C=C3O2)OCO4)C=C1O	5021.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #12	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)C4=C(C=C3O2)OCO4)C=C1O	5006.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3O2)OCO4)C=C1O	5004.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #14	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)C4=C(C=C3O2)OCO4)C=C1O	5051.1	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #15	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)C4=C(C=C3O2)OCO4)C=C1O	5055.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O	5001.0	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #17	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)C4=C(C=C3O2)OCO4)C=C1O	5055.8	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #18	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)C4=C(C=C3O2)OCO4)C=C1O	5015.5	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #19	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O	5050.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4953.4	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #20	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3O2)OCO4)C=C1O	5014.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,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[Si](C)(C)C(C)(C)C)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4992.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,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[Si](C)(C)C(C)(C)C)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4963.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4971.9	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	5021.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #7	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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4968.1	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #8	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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4958.3	Semi standard non polar	33892256
3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #9	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)C4=C(C=C3O2)OCO4)C=C1O[Si](C)(C)C(C)(C)C	4951.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfu-9002620000-eab6d872023feaba0d51	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-052b-9200047000-1f6a2dabe2b0412772ce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS ("3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 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-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-0f6t-0108290000-2f5fccf98effc7c16361	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-0002-0009000000-116d46d222afe8ec1795	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-00os-1319000000-04611e7caba4c112f749	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-014l-1207490000-50fcbe58adfa5fadc9f8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-002f-1009210000-4ca1c3493c792c8b74b6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-002f-3219000000-cf37d106c4aa0d44f49f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-014i-0000090000-ae42ff3aeac71d8a3307	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-014l-0005090000-1591035b7b2d0b29a30d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-0006-0019010000-9eaf6642891b1d70b46a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-0002-0009020000-fac1818b1ceabc3bb051	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-00dk-0009090000-e1c80cba9d8f5f3b89af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-0002-0009000000-50aeda154e2c53bb7a30	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

FDB017561

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

85388342

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-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide (HMDB0038265)

MOL for HMDB0038265 (3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide)

3D MOL for HMDB0038265 (3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide)

3D SDF for HMDB0038265 (3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide)

3D-SDF for HMDB0038265 (3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide)

PDB for HMDB0038265 (3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide)

3D PDB for HMDB0038265 (3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide)

SMILES for HMDB0038265 (3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide)

INCHI for HMDB0038265 (3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide)

Structure for HMDB0038265 (3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide)

3D Structure for HMDB0038265 (3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra