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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:18:43 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038030

Secondary Accession Numbers

HMDB38030

Metabolite Identification

Common Name

3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide

Description

3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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. 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide has been detected, but not quantified in, green vegetables and spinaches (Spinacia oleracea). This could make 3,3',5,5'-tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide.

Structure

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


  Mrv0541 05061310102D          

 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
    3.4990   -0.2854    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
    4.2135    0.1271    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
    4.9279   -0.2854    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
    4.2135    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -0.8580   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
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 31 22  2  0  0  0  0
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 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38 21  1  0  0  0  0
 38 23  1  0  0  0  0
M  END

HMDB0038030
     RDKit          3D
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide
 58 62  0  0  0  0  0  0  0  0999 V2000
   -2.0797    6.2626   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    5.1348   -2.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    3.8976   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    3.5646   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    4.5054   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    2.3136   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    1.3628   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    0.0412   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.6156   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.7992    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -2.4250    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -3.6842    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -4.3310    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -3.7464    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -4.4851    2.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -2.4868    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -1.8472    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -2.4200    1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -0.5530    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.0166    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -0.2223   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -1.1106    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -0.3255    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -1.0433    2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -0.5349    3.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -2.3427    2.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.1398    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    1.1514    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.5703   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -0.3721   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.9776   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    1.3781   -1.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972   -5.5623    1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3297   -4.5220    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.7198   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    2.9402   -2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    3.2420   -3.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    6.2754   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 13 14  1  0
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 16 17  1  0
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 17 19  1  0
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 21 22  1  0
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 23 24  1  0
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 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 19  8  2  0
 31 21  1  0
 16 10  1  0
 35 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
 11 44  1  0
 15 45  1  0
 21 46  1  0
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 30 52  1  0
 31 53  1  0
 32 54  1  0
 34 55  1  0
 34 56  1  0
 36 57  1  0
 38 58  1  0
M  END


  Mrv0541 05061310102D          

 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
    3.4990   -0.2854    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
    4.2135    0.1271    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
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    4.2135    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
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 10  4  1  0  0  0  0
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 31 22  2  0  0  0  0
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 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34  5  1  0  0  0  0
 34 10  1  0  0  0  0
 35  5  1  0  0  0  0
 35 19  1  0  0  0  0
 36  9  1  0  0  0  0
 36 17  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38 21  1  0  0  0  0
 38 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038030

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1O)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/C23H20O15/c1-33-18-7(24)2-6(3-8(18)25)17-20(37-23-16(30)14(28)15(29)21(38-23)22(31)32)13(27)11-9(36-17)4-10-19(12(11)26)35-5-34-10/h2-4,14-16,21,23-26,28-30H,5H2,1H3,(H,31,32)

> <INCHI_KEY>
VJOUKMWDFSQKRA-UHFFFAOYSA-N

> <FORMULA>
C23H20O15

> <MOLECULAR_WEIGHT>
536.3959

> <EXACT_MASS>
536.08021997

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
48.95445029393674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-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>
1.23

> <JCHEM_LOGP>
-0.05543323433333336

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.651704328063985

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.515716253083653

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868297480421566

> <JCHEM_POLAR_SURFACE_AREA>
231.1299999999999

> <JCHEM_REFRACTIVITY>
119.39209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-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

$$$$

HMDB0038030
     RDKit          3D
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide
 58 62  0  0  0  0  0  0  0  0999 V2000
   -2.0797    6.2626   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    5.1348   -2.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    3.8976   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    3.5646   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    4.5054   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    2.3136   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    1.3628   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    0.0412   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.6156   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.7992    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -2.4250    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -3.6842    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -4.3310    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -3.7464    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -4.4851    2.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -2.4868    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -1.8472    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -2.4200    1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -0.5530    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.0166    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -0.2223   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -1.1106    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -0.3255    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -1.0433    2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -0.5349    3.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -2.3427    2.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.1398    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    1.1514    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.5703   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -0.3721   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.9776   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    1.3781   -1.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972   -5.5623    1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -5.8103    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297   -4.5220    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.7198   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    2.9402   -2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    3.2420   -3.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    6.2754   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    7.1789   -2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    6.1145   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    4.3149   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    2.1476    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -1.8590   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -4.3092    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -0.7511   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.5696    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -2.6714    3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -0.7090    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.1615    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    1.4734   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -1.2712   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    1.8211    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    0.6005   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964   -6.2305    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108   -6.4239    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    1.0018   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    2.5870   -3.3229 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 19  8  2  0
 31 21  1  0
 16 10  1  0
 35 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
 11 44  1  0
 15 45  1  0
 21 46  1  0
 23 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
 32 54  1  0
 34 55  1  0
 34 56  1  0
 36 57  1  0
 38 58  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  -2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.507  -3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.865   0.237   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       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.865  -9.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531  -9.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.199  -0.533   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       7.865   1.777   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.532  -2.843   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.197  -6.693   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.864  -6.693   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.199  -9.773   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.531 -11.313   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.199  -6.693   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.530  -9.003   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.864 -11.313   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.532   0.237   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   33                                                            
CONECT    2    6    7                                                       
CONECT    3    6    8                                                       
CONECT    4    9   10                                                       
CONECT    5   34   35                                                       
CONECT    6    2    3   17                                                  
CONECT    7    2   18   24                                                  
CONECT    8    3   18   25                                                  
CONECT    9    4   11   36                                                  
CONECT   10    4   19   34                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11   19   26                                                  
CONECT   13   11   20   27                                                  
CONECT   14   15   16   28                                                  
CONECT   15   14   21   29                                                  
CONECT   16   14   23   30                                                  
CONECT   17    6   20   36                                                  
CONECT   18    7    8   33                                                  
CONECT   19   10   12   35                                                  
CONECT   20   13   17   37                                                  
CONECT   21   15   22   38                                                  
CONECT   22   21   31   32                                                  
CONECT   23   16   37   38                                                  
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   22                                                            
CONECT   32   22                                                            
CONECT   33    1   18                                                       
CONECT   34    5   10                                                       
CONECT   35    5   19                                                       
CONECT   36    9   17                                                       
CONECT   37   20   23                                                       
CONECT   38   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0038030
HETATM    1  C1  UNL     1      -2.080   6.263  -2.042  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.412   5.135  -2.580  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.410   3.898  -1.958  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.430   3.565  -1.064  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.578   4.505  -0.788  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.423   2.314  -0.432  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.392   1.363  -0.676  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.375   0.041  -0.064  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.543  -0.616  -0.171  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.762  -1.799   0.300  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.996  -2.425   0.156  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.215  -3.684   0.663  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.202  -4.331   1.319  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.917  -3.746   1.500  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.990  -4.485   2.168  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.759  -2.487   0.972  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.549  -1.847   1.099  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.388  -2.420   1.695  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.344  -0.553   0.570  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.879   0.017   0.718  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.965  -0.222  -0.165  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.797  -1.111   0.608  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.606  -0.326   1.433  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.001  -1.043   2.642  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.725  -0.535   3.529  1.00  0.00           O  
HETATM   26  O9  UNL     1       3.563  -2.343   2.824  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.763   0.140   0.582  1.00  0.00           C  
HETATM   28  O10 UNL     1       5.509   1.151   1.204  1.00  0.00           O  
HETATM   29  C19 UNL     1       4.211   0.570  -0.750  1.00  0.00           C  
HETATM   30  O11 UNL     1       4.357  -0.372  -1.738  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.754   0.978  -0.556  1.00  0.00           C  
HETATM   32  O12 UNL     1       2.312   1.378  -1.825  1.00  0.00           O  
HETATM   33  O13 UNL     1      -3.697  -5.562   1.716  1.00  0.00           O  
HETATM   34  C21 UNL     1      -4.941  -5.810   1.097  1.00  0.00           C  
HETATM   35  O14 UNL     1      -5.330  -4.522   0.659  1.00  0.00           O  
HETATM   36  C22 UNL     1      -2.376   1.720  -1.584  1.00  0.00           C  
HETATM   37  C23 UNL     1      -2.393   2.940  -2.207  1.00  0.00           C  
HETATM   38  O15 UNL     1      -3.402   3.242  -3.106  1.00  0.00           O  
HETATM   39  H1  UNL     1      -1.871   6.275  -0.952  1.00  0.00           H  
HETATM   40  H2  UNL     1      -1.722   7.179  -2.519  1.00  0.00           H  
HETATM   41  H3  UNL     1      -3.182   6.115  -2.147  1.00  0.00           H  
HETATM   42  H4  UNL     1       1.317   4.315  -0.142  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.367   2.148   0.278  1.00  0.00           H  
HETATM   44  H6  UNL     1      -4.753  -1.859  -0.372  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.080  -4.309   2.405  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.599  -0.751  -1.038  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.999   0.570   1.727  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.156  -2.671   3.714  1.00  0.00           H  
HETATM   49  H11 UNL     1       5.496  -0.709   0.466  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.435   1.162   0.845  1.00  0.00           H  
HETATM   51  H13 UNL     1       4.802   1.473  -1.069  1.00  0.00           H  
HETATM   52  H14 UNL     1       4.574  -1.271  -1.444  1.00  0.00           H  
HETATM   53  H15 UNL     1       2.722   1.821   0.144  1.00  0.00           H  
HETATM   54  H16 UNL     1       2.469   0.601  -2.451  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.696  -6.230   1.769  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.811  -6.424   0.175  1.00  0.00           H  
HETATM   57  H19 UNL     1      -3.152   1.002  -1.800  1.00  0.00           H  
HETATM   58  H20 UNL     1      -4.138   2.587  -3.323  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5    6
CONECT    5   42
CONECT    6    7    7   43
CONECT    7    8   36
CONECT    8    9   19   19
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   44
CONECT   12   13   13   35
CONECT   13   14   33
CONECT   14   15   16   16
CONECT   15   45
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21
CONECT   21   22   31   46
CONECT   22   23
CONECT   23   24   27   47
CONECT   24   25   25   26
CONECT   26   48
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   53
CONECT   32   54
CONECT   33   34
CONECT   34   35   55   56
CONECT   36   37   37   57
CONECT   37   38
CONECT   38   58
END

HMDB0038030
     RDKit          3D
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide
 58 62  0  0  0  0  0  0  0  0999 V2000
   -2.0797    6.2626   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    5.1348   -2.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    3.8976   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    3.5646   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    4.5054   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    2.3136   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    1.3628   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    0.0412   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.6156   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.7992    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -2.4250    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -3.6842    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -4.3310    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -3.7464    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -4.4851    2.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -2.4868    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -1.8472    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -2.4200    1.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -0.5530    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.0166    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -0.2223   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -1.1106    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -0.3255    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -1.0433    2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -0.5349    3.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -2.3427    2.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.1398    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    1.1514    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.5703   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -0.3721   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.9776   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    1.3781   -1.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972   -5.5623    1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -5.8103    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297   -4.5220    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.7198   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    2.9402   -2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    3.2420   -3.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    6.2754   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    7.1789   -2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    6.1145   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    4.3149   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    2.1476    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -1.8590   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -4.3092    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -0.7511   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.5696    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -2.6714    3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -0.7090    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.1615    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    1.4734   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -1.2712   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    1.8211    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    0.6005   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964   -6.2305    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108   -6.4239    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    1.0018   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380    2.5870   -3.3229 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  2  0
 37 38  1  0
 37  3  1  0
 19  8  2  0
 31 21  1  0
 16 10  1  0
 35 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
 11 44  1  0
 15 45  1  0
 21 46  1  0
 23 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
 32 54  1  0
 34 55  1  0
 34 56  1  0
 36 57  1  0
 38 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₂₃H₂₀O₁₅

Average Molecular Weight

536.3959

Monoisotopic Molecular Weight

536.08021997

IUPAC Name

6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-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-(3,5-dihydroxy-4-methoxyphenyl)-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(O)C=C(C=C1O)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/C23H20O15/c1-33-18-7(24)2-6(3-8(18)25)17-20(37-23-16(30)14(28)15(29)21(38-23)22(31)32)13(27)11-9(36-17)4-10-19(12(11)26)35-5-34-10/h2-4,14-16,21,23-26,28-30H,5H2,1H3,(H,31,32)

InChI Key

VJOUKMWDFSQKRA-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
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Benzodioxole
Methoxybenzene
Resorcinol
Phenoxy compound
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Monosaccharide
Monocyclic benzene moiety
Hydroxy acid
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0038030)
Urine (HMDB: HMDB0038030)

Organ

Liver (HMDB: HMDB0038030)
Kidney (HMDB: HMDB0038030)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0038030)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038030)

Cellular substructure

Extracellular (HMDB: HMDB0038030)
Cytoplasm (HMDB: HMDB0038030)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038030)

Source

Endogenous

Endogenous (HMDB: HMDB0038030)

Plant

Plant (HMDB: HMDB0038030)

Exogenous

Food

Food (HMDB: HMDB0038030)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Not Available

Nutrient (HMDB: HMDB0038030)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.72 g/L	ALOGPS
logP	1.23	ALOGPS
logP	-0.055	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.39 m³·mol⁻¹	ChemAxon
Polarizability	48.95 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]+	222.797	31661259
DarkChem	[M-H]-	217.871	31661259
DeepCCS	[M+H]+	203.299	30932474
DeepCCS	[M-H]-	200.904	30932474
DeepCCS	[M-2H]-	233.787	30932474
DeepCCS	[M+Na]+	209.402	30932474
AllCCS	[M+H]+	216.4	32859911
AllCCS	[M+H-H2O]+	214.5	32859911
AllCCS	[M+NH4]+	218.1	32859911
AllCCS	[M+Na]+	218.6	32859911
AllCCS	[M-H]-	215.8	32859911
AllCCS	[M+Na-2H]-	216.7	32859911
AllCCS	[M+HCOO]-	217.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide	COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1	6066.9	Standard polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide	COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1	4384.8	Standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide	COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1	4789.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TMS,isomer #1	COC1=C(O)C=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	4594.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TMS,isomer #2	COC1=C(O)C=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	4600.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TMS,isomer #3	COC1=C(O)C=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	4648.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TMS,isomer #4	COC1=C(O)C=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	4635.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TMS,isomer #5	COC1=C(O)C=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	4627.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TMS,isomer #6	COC1=C(O)C=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	4643.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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	4481.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #10	COC1=C(O)C=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	4517.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #11	COC1=C(O)C=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	4546.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #12	COC1=C(O)C=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	4580.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #13	COC1=C(O)C=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	4548.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #14	COC1=C(O)C=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	4536.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #15	COC1=C(O)C=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	4528.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #16	COC1=C(O)C=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	4554.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #2	COC1=C(O)C=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	4492.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #3	COC1=C(O)C=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	4478.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #4	COC1=C(O)C=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	4458.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #5	COC1=C(O)C=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	4488.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #6	COC1=C(O)C=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	4488.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #7	COC1=C(O)C=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	4503.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #8	COC1=C(O)C=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	4521.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TMS,isomer #9	COC1=C(O)C=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	4519.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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	4404.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #10	COC1=C(O)C=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	4414.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #11	COC1=C(O)C=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	4440.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #12	COC1=C(O)C=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	4413.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #13	COC1=C(O)C=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	4398.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #14	COC1=C(O)C=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	4403.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #15	COC1=C(O)C=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	4423.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #16	COC1=C(O)C=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	4458.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #17	COC1=C(O)C=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	4430.9	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #18	COC1=C(O)C=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	4427.9	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #19	COC1=C(O)C=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	4462.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=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	4395.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #20	COC1=C(O)C=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	4465.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #21	COC1=C(O)C=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	4457.9	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #22	COC1=C(O)C=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	4469.9	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #23	COC1=C(O)C=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	4445.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #24	COC1=C(O)C=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	4471.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #25	COC1=C(O)C=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	4459.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=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	4383.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=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	4401.9	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=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	4403.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #6	COC1=C(O)C=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	4391.9	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #7	COC1=C(O)C=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	4378.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #8	COC1=C(O)C=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	4409.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TMS,isomer #9	COC1=C(O)C=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	4401.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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	4317.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=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	4374.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #11	COC1=C(O)C=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	4345.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #12	COC1=C(O)C=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	4357.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #13	COC1=C(O)C=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	4341.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #14	COC1=C(O)C=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	4332.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #15	COC1=C(O)C=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	4343.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #16	COC1=C(O)C=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	4351.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #17	COC1=C(O)C=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	4385.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #18	COC1=C(O)C=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	4408.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #19	COC1=C(O)C=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	4390.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=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	4326.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #20	COC1=C(O)C=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	4374.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #21	COC1=C(O)C=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	4378.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #22	COC1=C(O)C=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	4413.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #23	COC1=C(O)C=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	4370.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #24	COC1=C(O)C=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	4405.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #25	COC1=C(O)C=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	4385.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=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	4337.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=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	4349.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=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	4366.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=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	4376.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=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	4365.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=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	4356.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,4TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=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	4367.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=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	4299.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #10	COC1=C(O[Si](C)(C)C)C=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	4360.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #11	COC1=C(O)C=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	4315.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #12	COC1=C(O)C=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	4347.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #13	COC1=C(O)C=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	4309.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #14	COC1=C(O)C=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	4314.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #15	COC1=C(O)C=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	4374.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #16	COC1=C(O)C=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	4334.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=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	4305.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=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	4295.9	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=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	4313.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=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	4322.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=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	4324.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=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	4357.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #8	COC1=C(O[Si](C)(C)C)C=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	4385.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,5TMS,isomer #9	COC1=C(O[Si](C)(C)C)C=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	4351.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TBDMS,isomer #1	COC1=C(O)C=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	4849.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TBDMS,isomer #2	COC1=C(O)C=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	4890.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TBDMS,isomer #3	COC1=C(O)C=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	4950.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TBDMS,isomer #4	COC1=C(O)C=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	4919.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TBDMS,isomer #5	COC1=C(O)C=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	4919.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,1TBDMS,isomer #6	COC1=C(O)C=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	4937.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	4932.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #10	COC1=C(O)C=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	5006.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #11	COC1=C(O)C=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	5049.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #12	COC1=C(O)C=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	5056.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #13	COC1=C(O)C=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	5043.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #14	COC1=C(O)C=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	5015.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #15	COC1=C(O)C=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	4997.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #16	COC1=C(O)C=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	5024.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #2	COC1=C(O)C=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	4963.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #3	COC1=C(O)C=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	4936.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #4	COC1=C(O)C=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	4912.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #5	COC1=C(O)C=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	4965.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #6	COC1=C(O)C=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	4931.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #7	COC1=C(O)C=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	4995.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #8	COC1=C(O)C=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	5003.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,2TBDMS,isomer #9	COC1=C(O)C=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	5019.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	5057.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #10	COC1=C(O)C=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	5058.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #11	COC1=C(O)C=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	5112.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #12	COC1=C(O)C=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	5055.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #13	COC1=C(O)C=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	5045.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #14	COC1=C(O)C=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	5039.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #15	COC1=C(O)C=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	5054.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #16	COC1=C(O)C=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	5120.4	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #17	COC1=C(O)C=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	5111.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #18	COC1=C(O)C=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	5109.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #19	COC1=C(O)C=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	5159.2	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	5051.6	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #20	COC1=C(O)C=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	5165.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #21	COC1=C(O)C=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	5112.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #22	COC1=C(O)C=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	5161.0	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #23	COC1=C(O)C=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	5121.8	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #24	COC1=C(O)C=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	5162.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #25	COC1=C(O)C=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	5115.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	5024.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	5058.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #5	COC1=C(O[Si](C)(C)C(C)(C)C)C=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	5037.7	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #6	COC1=C(O)C=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	5055.3	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #7	COC1=C(O)C=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	5039.1	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #8	COC1=C(O)C=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	5079.5	Semi standard non polar	33892256
3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide,3TBDMS,isomer #9	COC1=C(O)C=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	5049.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-066u-9001630000-c3bcfcb71ea4f4d89263	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-092i-9200055000-6505892e3974af495a75	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide GC-MS (TMS_3_2) - 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 - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-03dr-0108090000-768f48315403faa50558	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-03di-0009010000-1edba12c76117885bb3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-02ta-1209000000-00e163ec6a9bb105ef85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-052r-1206490000-5b1ac55188cef80f1db5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-0a4l-1109210000-9a867a8d72b4778f025a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-052f-2209000000-9c6f7d29224e34a86696	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 10V, Positive-QTOF	splash10-03di-0009020000-b856c35eee28aa1de6a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 20V, Positive-QTOF	splash10-03e0-0009090000-92b7b0d8490b0a3b2ec0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 40V, Positive-QTOF	splash10-03di-0009000000-5bbc4a387d0df33fa7d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 10V, Negative-QTOF	splash10-000i-0000090000-453df06fc4d1a0061846	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 20V, Negative-QTOF	splash10-052r-0005090000-b0ee48f8d6a3b1858de6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide 40V, Negative-QTOF	splash10-0a4i-0009000000-a2f01dfd6aa6883de274	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB017240

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

131752278

PDB ID

Not Available

ChEBI ID

172734

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',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide (HMDB0038030)

MOL for HMDB0038030 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

3D MOL for HMDB0038030 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

3D SDF for HMDB0038030 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

3D-SDF for HMDB0038030 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

PDB for HMDB0038030 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

3D PDB for HMDB0038030 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

SMILES for HMDB0038030 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

INCHI for HMDB0038030 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

Structure for HMDB0038030 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

3D Structure for HMDB0038030 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra