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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:33:06 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038266

Secondary Accession Numbers

HMDB38266

Metabolite Identification

Common Name

3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide

Description

3,5-Dihydroxy-3',4'-dimethoxy-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 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide.

Structure

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


  Mrv0541 05061310202D          

 38 42  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
    6.3569   -1.1104    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   -0.2854    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
    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
    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
    5.6424   -1.5229    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
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 23  2  0  0  0  0
 31 23  1  0  0  0  0
 32  1  1  0  0  0  0
 32  9  1  0  0  0  0
 33  2  1  0  0  0  0
 33 10  1  0  0  0  0
 34  7  1  0  0  0  0
 34 12  1  0  0  0  0
 35  7  1  0  0  0  0
 35 20  1  0  0  0  0
 36 11  1  0  0  0  0
 36 19  1  0  0  0  0
 37 21  1  0  0  0  0
 37 24  1  0  0  0  0
 38 22  1  0  0  0  0
 38 24  1  0  0  0  0
M  END

HMDB0038266
     RDKit          3D
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide
 60 64  0  0  0  0  0  0  0  0999 V2000
   -6.0398   -2.6516    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985   -2.4363    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.5912    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -0.9022    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.0510    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.1067    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    1.1051    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    2.1990    1.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    3.1520    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    4.2649    2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    5.2914    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    5.2490    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    4.1803    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    4.1062   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    3.1426    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.0318   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    1.9816   -0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    1.0384   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.0697   -1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -1.1810   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -1.0502   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -2.0648   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -1.9347   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -2.7691    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.0197   -1.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -3.4315   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -4.2299   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -3.1724   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -2.2841   -2.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -2.4516   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -3.2529    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    6.3988    1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    7.2995    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    6.4799    2.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.6008   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -1.4559   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -2.1338   -1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -2.1011   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5803   -1.7413    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411   -3.4979    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -2.9517    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208   -1.0174    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    0.4785    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    4.2720    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    4.8340   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -1.0768    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -1.9945    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -0.1066   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -3.9668    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -5.1042   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -4.0778   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -2.2024   -3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -2.3774   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -3.7989   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    7.8925    3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    7.9731    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -0.4911   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -1.2976   -3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -1.8505   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -3.0889   -3.6997 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
 37 38  1  0
 36  3  1  0
 18  7  2  0
 30 20  1  0
 15  9  1  0
 34 11  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
 10 44  1  0
 14 45  1  0
 20 46  1  0
 22 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 33 55  1  0
 33 56  1  0
 35 57  1  0
 38 58  1  0
 38 59  1  0
 38 60  1  0
M  END


  Mrv0541 05061310202D          

 38 42  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
    6.3569   -1.1104    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   -0.2854    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
    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
    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
    5.6424   -1.5229    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
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 23  2  0  0  0  0
 31 23  1  0  0  0  0
 32  1  1  0  0  0  0
 32  9  1  0  0  0  0
 33  2  1  0  0  0  0
 33 10  1  0  0  0  0
 34  7  1  0  0  0  0
 34 12  1  0  0  0  0
 35  7  1  0  0  0  0
 35 20  1  0  0  0  0
 36 11  1  0  0  0  0
 36 19  1  0  0  0  0
 37 21  1  0  0  0  0
 37 24  1  0  0  0  0
 38 22  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038266

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c1-32-9-4-3-8(5-10(9)33-2)19-21(37-24-18(29)16(27)17(28)22(38-24)23(30)31)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)

> <INCHI_KEY>
MRRDNEKQNDQHAF-UHFFFAOYSA-N

> <FORMULA>
C24H22O14

> <MOLECULAR_WEIGHT>
534.4231

> <EXACT_MASS>
534.100955412

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
49.74526296152584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.39402614333333386

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.767364550893259

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.570982683079182

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868297480421157

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999992

> <JCHEM_REFRACTIVITY>
121.89349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038266
     RDKit          3D
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide
 60 64  0  0  0  0  0  0  0  0999 V2000
   -6.0398   -2.6516    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985   -2.4363    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.5912    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -0.9022    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.0510    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.1067    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    1.1051    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    2.1990    1.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    3.1520    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    4.2649    2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    5.2914    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    5.2490    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    4.1803    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    4.1062   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    3.1426    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.0318   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    1.9816   -0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    1.0384   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.0697   -1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -1.1810   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -1.0502   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -2.0648   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -1.9347   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -2.7691    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.0197   -1.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -3.4315   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -4.2299   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -3.1724   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -2.2841   -2.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -2.4516   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -3.2529    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    6.3988    1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    7.2995    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    6.4799    2.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.6008   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -1.4559   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -2.1338   -1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -2.1011   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5803   -1.7413    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411   -3.4979    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -2.9517    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208   -1.0174    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    0.4785    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    4.2720    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    4.8340   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -1.0768    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -1.9945    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -0.1066   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -3.9668    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -5.1042   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -4.0778   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -2.2024   -3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -2.3774   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -3.7989   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    7.8925    3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    7.9731    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -0.4911   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -1.2976   -3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -1.8505   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -3.0889   -3.6997 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
 37 38  1  0
 36  3  1  0
 18  7  2  0
 30 20  1  0
 15  9  1  0
 34 11  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
 10 44  1  0
 14 45  1  0
 20 46  1  0
 22 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 33 55  1  0
 33 56  1  0
 35 57  1  0
 38 58  1  0
 38 59  1  0
 38 60  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      11.866  -2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.507  -3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531  -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       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.865  -9.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.531  -9.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+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      10.532  -2.843   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.602  -2.367   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.602  -4.859   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.864  -2.073   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.531  -5.153   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.198  -7.463   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    8   10                                                       
CONECT    6   11   12                                                       
CONECT    7   34   35                                                       
CONECT    8    3    5   19                                                  
CONECT    9    4   10   32                                                  
CONECT   10    5    9   33                                                  
CONECT   11    6   13   36                                                  
CONECT   12    6   20   34                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13   20   25                                                  
CONECT   15   13   21   26                                                  
CONECT   16   17   18   27                                                  
CONECT   17   16   22   28                                                  
CONECT   18   16   24   29                                                  
CONECT   19    8   21   36                                                  
CONECT   20   12   14   35                                                  
CONECT   21   15   19   37                                                  
CONECT   22   17   23   38                                                  
CONECT   23   22   30   31                                                  
CONECT   24   18   37   38                                                  
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   23                                                            
CONECT   31   23                                                            
CONECT   32    1    9                                                       
CONECT   33    2   10                                                       
CONECT   34    7   12                                                       
CONECT   35    7   20                                                       
CONECT   36   11   19                                                       
CONECT   37   21   24                                                       
CONECT   38   22   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0038266
HETATM    1  C1  UNL     1      -6.040  -2.652   1.526  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.299  -2.436   0.323  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.185  -1.591   0.331  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.891  -0.902   1.471  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.786  -0.051   1.500  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.978   0.107   0.393  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.914   1.105   0.402  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.070   2.199   1.168  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.188   3.152   1.249  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.410   4.265   2.065  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.493   5.291   2.177  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.676   5.249   1.470  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.932   4.180   0.666  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.117   4.106  -0.056  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.021   3.143   0.550  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.210   2.032  -0.243  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.288   1.982  -0.901  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.250   1.038  -0.303  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.518  -0.070  -1.117  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.194  -1.181  -0.519  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.567  -1.050  -0.849  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.265  -2.065  -0.159  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.691  -1.935  -0.440  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.458  -2.769   0.167  1.00  0.00           O  
HETATM   25  O8  UNL     1       5.252  -1.020  -1.275  1.00  0.00           O  
HETATM   26  C18 UNL     1       2.806  -3.431  -0.635  1.00  0.00           C  
HETATM   27  O9  UNL     1       3.852  -4.230  -1.044  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.799  -3.172  -1.756  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.441  -2.284  -2.625  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.636  -2.452  -1.046  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.318  -3.253   0.076  1.00  0.00           O  
HETATM   32  O12 UNL     1       2.442   6.399   1.735  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.534   7.299   2.342  1.00  0.00           C  
HETATM   34  O13 UNL     1       0.515   6.480   2.892  1.00  0.00           O  
HETATM   35  C22 UNL     1      -2.293  -0.601  -0.744  1.00  0.00           C  
HETATM   36  C23 UNL     1      -3.400  -1.456  -0.787  1.00  0.00           C  
HETATM   37  O14 UNL     1      -3.675  -2.134  -1.934  1.00  0.00           O  
HETATM   38  C24 UNL     1      -3.028  -2.101  -3.159  1.00  0.00           C  
HETATM   39  H1  UNL     1      -6.580  -1.741   1.794  1.00  0.00           H  
HETATM   40  H2  UNL     1      -6.741  -3.498   1.372  1.00  0.00           H  
HETATM   41  H3  UNL     1      -5.338  -2.952   2.324  1.00  0.00           H  
HETATM   42  H4  UNL     1      -4.521  -1.017   2.349  1.00  0.00           H  
HETATM   43  H5  UNL     1      -2.591   0.479   2.421  1.00  0.00           H  
HETATM   44  H6  UNL     1      -1.350   4.272   2.610  1.00  0.00           H  
HETATM   45  H7  UNL     1       3.807   4.834  -0.005  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.098  -1.077   0.586  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.085  -1.994   0.926  1.00  0.00           H  
HETATM   48  H10 UNL     1       5.593  -0.107  -0.909  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.235  -3.967   0.156  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.473  -5.104  -1.319  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.489  -4.078  -2.272  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.031  -2.202  -3.501  1.00  0.00           H  
HETATM   53  H15 UNL     1      -0.233  -2.377  -1.700  1.00  0.00           H  
HETATM   54  H16 UNL     1      -0.480  -3.799  -0.191  1.00  0.00           H  
HETATM   55  H17 UNL     1       1.994   7.892   3.157  1.00  0.00           H  
HETATM   56  H18 UNL     1       1.160   7.973   1.551  1.00  0.00           H  
HETATM   57  H19 UNL     1      -1.681  -0.491  -1.615  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.508  -1.298  -3.796  1.00  0.00           H  
HETATM   59  H21 UNL     1      -1.963  -1.850  -3.146  1.00  0.00           H  
HETATM   60  H22 UNL     1      -3.096  -3.089  -3.700  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   42
CONECT    5    6    6   43
CONECT    6    7   35
CONECT    7    8   18   18
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   44
CONECT   11   12   12   34
CONECT   12   13   32
CONECT   13   14   15   15
CONECT   14   45
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   30   46
CONECT   21   22
CONECT   22   23   26   47
CONECT   23   24   24   25
CONECT   25   48
CONECT   26   27   28   49
CONECT   27   50
CONECT   28   29   30   51
CONECT   29   52
CONECT   30   31   53
CONECT   31   54
CONECT   32   33
CONECT   33   34   55   56
CONECT   35   36   36   57
CONECT   36   37
CONECT   37   38
CONECT   38   58   59   60
END

HMDB0038266
     RDKit          3D
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide
 60 64  0  0  0  0  0  0  0  0999 V2000
   -6.0398   -2.6516    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985   -2.4363    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.5912    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -0.9022    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.0510    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.1067    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    1.1051    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    2.1990    1.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    3.1520    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    4.2649    2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    5.2914    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    5.2490    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    4.1803    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    4.1062   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    3.1426    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.0318   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    1.9816   -0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    1.0384   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.0697   -1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -1.1810   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -1.0502   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -2.0648   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -1.9347   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -2.7691    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.0197   -1.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -3.4315   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -4.2299   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -3.1724   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -2.2841   -2.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -2.4516   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -3.2529    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    6.3988    1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    7.2995    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    6.4799    2.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.6008   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -1.4559   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -2.1338   -1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -2.1011   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5803   -1.7413    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411   -3.4979    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -2.9517    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208   -1.0174    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    0.4785    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    4.2720    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    4.8340   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -1.0768    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -1.9945    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -0.1066   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -3.9668    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -5.1042   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -4.0778   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -2.2024   -3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -2.3774   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -3.7989   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    7.8925    3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    7.9731    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -0.4911   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -1.2976   -3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -1.8505   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -3.0889   -3.6997 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
 37 38  1  0
 36  3  1  0
 18  7  2  0
 30 20  1  0
 15  9  1  0
 34 11  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
 10 44  1  0
 14 45  1  0
 20 46  1  0
 22 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 33 55  1  0
 33 56  1  0
 35 57  1  0
 38 58  1  0
 38 59  1  0
 38 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₄H₂₂O₁₄

Average Molecular Weight

534.4231

Monoisotopic Molecular Weight

534.100955412

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1

InChI Identifier

InChI=1S/C24H22O14/c1-32-9-4-3-8(5-10(9)33-2)19-21(37-24-18(29)16(27)17(28)22(38-24)23(30)31)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)

InChI Key

MRRDNEKQNDQHAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0038266)
Urine (HMDB: HMDB0038266)

Organ

Liver (HMDB: HMDB0038266)
Kidney (HMDB: HMDB0038266)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038266)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038266)

Cellular substructure

Extracellular (HMDB: HMDB0038266)
Cytoplasm (HMDB: HMDB0038266)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038266)

Source

Endogenous

Endogenous (HMDB: HMDB0038266)

Plant

Plant (HMDB: HMDB0038266)

Exogenous

Food

Food (HMDB: HMDB0038266)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Not Available

Nutrient (HMDB: HMDB0038266)

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	1.31 g/L	ALOGPS
logP	1.07	ALOGPS
logP	0.39	ChemAxon
logS	-2.6	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	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.89 m³·mol⁻¹	ChemAxon
Polarizability	49.75 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.382	31661259
DarkChem	[M-H]-	218.142	31661259
DeepCCS	[M+H]+	204.366	30932474
DeepCCS	[M-H]-	201.97	30932474
DeepCCS	[M-2H]-	234.854	30932474
DeepCCS	[M+Na]+	210.497	30932474
AllCCS	[M+H]+	218.3	32859911
AllCCS	[M+H-H2O]+	216.3	32859911
AllCCS	[M+NH4]+	220.0	32859911
AllCCS	[M+Na]+	220.5	32859911
AllCCS	[M-H]-	218.3	32859911
AllCCS	[M+Na-2H]-	219.3	32859911
AllCCS	[M+HCOO]-	220.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1	5666.8	Standard polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1	4287.4	Standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide	COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1	4776.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,1TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4392.3	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,1TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4437.4	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,1TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4422.1	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,1TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4427.7	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,1TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4459.9	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4340.3	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #10	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=C1OC	4370.4	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4354.6	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[Si](C)(C)C)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4354.9	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4350.2	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4385.7	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,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=C1OC	4409.0	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #7	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=C1OC	4374.6	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #8	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=C1OC	4363.9	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TMS,isomer #9	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=C1OC	4359.7	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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=C1OC	4308.2	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #10	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=C1OC	4309.9	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4291.0	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4294.1	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4310.9	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[Si](C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4314.6	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4290.1	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4315.6	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,isomer #8	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=C1OC	4305.8	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TMS,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=C1OC	4310.2	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4261.6	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,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=C1OC	4291.2	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4249.5	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4284.0	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,4TMS,isomer #5	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=C1OC	4261.4	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4232.9	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4676.5	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,1TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4727.8	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,1TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4699.0	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,1TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4712.4	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,1TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4750.0	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4850.6	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #10	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=C1OC	4850.9	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4836.5	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4832.5	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4823.0	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(C=C3O2)OCO4)C=C1OC	4884.9	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,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=C1OC	4876.5	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4846.9	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #8	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=C1OC	4862.7	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,2TBDMS,isomer #9	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=C1OC	4832.3	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[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=C1OC	4983.1	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #10	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=C1OC	4975.2	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[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=C1OC	4964.1	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[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=C1OC	4960.2	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #4	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=C1OC	5015.3	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	5019.5	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C4=C(C=C3O2)OCO4)C=C1OC	4959.6	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-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[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=C1OC	5007.0	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[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=C1OC	4970.4	Semi standard non polar	33892256
3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide,3TBDMS,isomer #9	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=C1OC	5014.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ox-9102530000-813a1f8910163546cc82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-03di-9410118000-a79772dc73a332ba61a1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-0ap0-0108190000-491b0c1693f08d1b203b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-0a4i-0009000000-6f198042a88a5dd8c770	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-06r6-1209000000-662aa4c00f659b4a103a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-053r-1207490000-6c6b27b51b95f5c0d568	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-0a4i-1009220000-7abce33783da0c4a5ed7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-0a4l-3119000000-28898b6efb6d9841931e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-0a4i-0009020000-64c2ed2a5f6040704070	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-0a50-0009090000-665b94d4801f95d45558	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-0a4i-0009000000-d25c8419f71fdf9dc8d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-001i-0000090000-b5c8c1238c4e86d3fe00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-053r-0005090000-ed9ab56b421dea808920	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-0a4i-0009000000-b016a1b92c88f9ae568b	2021-09-22	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

FDB017562

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

73119625

PDB ID

Not Available

ChEBI ID

175966

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide (HMDB0038266)

MOL for HMDB0038266 (3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide)

3D MOL for HMDB0038266 (3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide)

3D SDF for HMDB0038266 (3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide)

3D-SDF for HMDB0038266 (3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide)

PDB for HMDB0038266 (3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide)

3D PDB for HMDB0038266 (3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide)

SMILES for HMDB0038266 (3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide)

INCHI for HMDB0038266 (3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide)

Structure for HMDB0038266 (3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide)

3D Structure for HMDB0038266 (3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra