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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:00:57 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037757

Secondary Accession Numbers

HMDB37757

Metabolite Identification

Common Name

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

Description

3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide has been detected, but not quantified in, green vegetables and spinaches (Spinacia oleracea). This could make 3',4',5-trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide.

Structure

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


  Mrv0541 05061310002D          

 37 41  0  0  0  0            999 V2000
    4.2135   -2.3479    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
    4.9279   -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
    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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.3646    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
    4.9279    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.9521    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
    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
    7.0714    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.4271    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
   -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
    5.6424    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
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 14 12  1  0  0  0  0
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 18  7  1  0  0  0  0
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 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 37 21  1  0  0  0  0
 37 23  1  0  0  0  0
M  END

HMDB0037757
     RDKit          3D
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.7776   -3.5653   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -2.5744   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -1.3429   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768   -0.3610   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.4252   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    0.6012    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.6420    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -0.3486    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -0.3016    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    0.6128    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    1.1465    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.1780    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    0.2260   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.0668   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -0.7258   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    0.3391    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163    1.4843    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707    0.4847    2.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872   -0.1690    3.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -0.0236    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2292    3.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.3575   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -2.3654   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.3779   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    0.7692   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.9488   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029    2.1721   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    2.3891   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    1.4333   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596    0.1922   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3428   -0.7533   -2.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -0.0310   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -1.2124   -1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -2.1727   -2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005    1.9439   -1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5190    3.1356   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1527    3.5147   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -3.0855    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -4.1025   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -4.2303   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    1.3848    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.4567    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.4497    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -0.8172    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264   -1.6914   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129   -0.5619    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783    2.0582    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    1.5666    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -1.1345    3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.1153    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    1.0127    3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -2.3960   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.1979   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1379    3.8970   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8979    2.8308    0.4888 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  2  0
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  9 10  1  0
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 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
  4 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 33  3  1  0
 24  5  1  0
 32 26  1  0
 20 10  1  0
 37 28  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
 31 55  1  0
 36 56  1  0
 36 57  1  0
M  END


  Mrv0541 05061310002D          

 37 41  0  0  0  0            999 V2000
    4.2135   -2.3479    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
    4.9279   -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
    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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.3646    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
    4.9279    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.9521    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
    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
    7.0714    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.4271    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
   -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
    5.6424    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
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 21 16  1  0  0  0  0
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 23 17  1  0  0  0  0
 24  8  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 22  2  0  0  0  0
 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32 20  1  0  0  0  0
 33  6  1  0  0  0  0
 33 11  1  0  0  0  0
 34  6  1  0  0  0  0
 34 19  1  0  0  0  0
 35 10  1  0  0  0  0
 35 18  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 37 21  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037757

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

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

> <INCHI_KEY>
CHIQYVBCRPLTQS-UHFFFAOYSA-N

> <FORMULA>
C23H20O14

> <MOLECULAR_WEIGHT>
520.3965

> <EXACT_MASS>
520.085305348

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
48.845602891761594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.24813208733333353

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.665029885726991

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9722709847865056

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752815907

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
117.41119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037757
     RDKit          3D
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.7776   -3.5653   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -2.5744   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -1.3429   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768   -0.3610   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.4252   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    0.6012    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.6420    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -0.3486    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -0.3016    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    0.6128    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    1.1465    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.1780    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    0.2260   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.0668   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -0.7258   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    0.3391    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163    1.4843    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707    0.4847    2.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872   -0.1690    3.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -0.0236    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2292    3.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.3575   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -2.3654   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.3779   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    0.7692   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.9488   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029    2.1721   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    2.3891   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    1.4333   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596    0.1922   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3428   -0.7533   -2.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -0.0310   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -1.2124   -1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -2.1727   -2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005    1.9439   -1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5190    3.1356   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1527    3.5147   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -3.0855    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -4.1025   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -4.2303   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    1.3848    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.4567    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.4497    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -0.8172    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264   -1.6914   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129   -0.5619    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783    2.0582    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    1.5666    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -1.1345    3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.1153    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    1.0127    3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -2.3960   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.1979   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    2.9271    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438   -1.6528   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1379    3.8970   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8979    2.8308    0.4888 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
  4 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 33  3  1  0
 24  5  1  0
 32 26  1  0
 20 10  1  0
 37 28  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
 31 55  1  0
 36 56  1  0
 36 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.507  -3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.866   4.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.532   4.857   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.866   2.547   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.199   4.087   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.865   4.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.532   1.777   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       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      13.200   4.857   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.532   6.397   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.200   1.777   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.531   4.087   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.865   6.397   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.531  -5.153   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.602  -2.367   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.602  -4.859   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.864  -2.073   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.532   0.237   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.199   2.547   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    3    7                                                       
CONECT    3    2    9                                                       
CONECT    4    7    8                                                       
CONECT    5   10   11                                                       
CONECT    6   33   34                                                       
CONECT    7    2    4   18                                                  
CONECT    8    4    9   24                                                  
CONECT    9    3    8   36                                                  
CONECT   10    5   12   35                                                  
CONECT   11    5   19   33                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12   19   25                                                  
CONECT   14   12   20   26                                                  
CONECT   15   16   17   27                                                  
CONECT   16   15   21   28                                                  
CONECT   17   15   23   29                                                  
CONECT   18    7   20   35                                                  
CONECT   19   11   13   34                                                  
CONECT   20   14   18   32                                                  
CONECT   21   16   22   37                                                  
CONECT   22   21   30   31                                                  
CONECT   23   17   36   37                                                  
CONECT   24    8                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   22                                                            
CONECT   31   22                                                            
CONECT   32    1   20                                                       
CONECT   33    6   11                                                       
CONECT   34    6   19                                                       
CONECT   35   10   18                                                       
CONECT   36    9   23                                                       
CONECT   37   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0037757
HETATM    1  C1  UNL     1      -2.778  -3.565  -0.610  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.667  -2.574  -1.657  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.220  -1.343  -1.332  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.477  -0.361  -0.784  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.070  -0.425  -0.475  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.495   0.601   0.296  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.846   0.642   0.610  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.705  -0.349   0.170  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.031  -0.302   0.485  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.763   0.613   1.222  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.731   1.146   0.328  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.694   0.178   0.168  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.352   0.226  -1.159  1.00  0.00           C  
HETATM   14  O4  UNL     1       6.059   1.067  -2.052  1.00  0.00           O  
HETATM   15  O5  UNL     1       7.344  -0.726  -1.401  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.688   0.339   1.304  1.00  0.00           C  
HETATM   17  O6  UNL     1       7.416   1.484   1.054  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.871   0.485   2.572  1.00  0.00           C  
HETATM   19  O7  UNL     1       6.487  -0.169   3.625  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.460  -0.024   2.411  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.760   0.229   3.565  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.157  -1.357  -0.586  1.00  0.00           C  
HETATM   23  O9  UNL     1       1.976  -2.365  -1.046  1.00  0.00           O  
HETATM   24  C15 UNL     1      -0.186  -1.378  -0.888  1.00  0.00           C  
HETATM   25  O10 UNL     1      -3.129   0.769  -0.509  1.00  0.00           O  
HETATM   26  C16 UNL     1      -4.402   0.949  -0.743  1.00  0.00           C  
HETATM   27  C17 UNL     1      -5.003   2.172  -0.420  1.00  0.00           C  
HETATM   28  C18 UNL     1      -6.337   2.389  -0.655  1.00  0.00           C  
HETATM   29  C19 UNL     1      -7.134   1.433  -1.208  1.00  0.00           C  
HETATM   30  C20 UNL     1      -6.560   0.192  -1.544  1.00  0.00           C  
HETATM   31  O11 UNL     1      -7.343  -0.753  -2.091  1.00  0.00           O  
HETATM   32  C21 UNL     1      -5.200  -0.031  -1.306  1.00  0.00           C  
HETATM   33  C22 UNL     1      -4.594  -1.212  -1.610  1.00  0.00           C  
HETATM   34  O12 UNL     1      -5.216  -2.173  -2.124  1.00  0.00           O  
HETATM   35  O13 UNL     1      -8.400   1.944  -1.315  1.00  0.00           O  
HETATM   36  C23 UNL     1      -8.519   3.136  -0.529  1.00  0.00           C  
HETATM   37  O14 UNL     1      -7.153   3.515  -0.420  1.00  0.00           O  
HETATM   38  H1  UNL     1      -2.754  -3.086   0.378  1.00  0.00           H  
HETATM   39  H2  UNL     1      -3.731  -4.103  -0.771  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.891  -4.230  -0.669  1.00  0.00           H  
HETATM   41  H4  UNL     1      -1.155   1.385   0.650  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.255   1.457   1.213  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.171   1.450   1.627  1.00  0.00           H  
HETATM   44  H7  UNL     1       5.224  -0.817   0.288  1.00  0.00           H  
HETATM   45  H8  UNL     1       7.226  -1.691  -1.060  1.00  0.00           H  
HETATM   46  H9  UNL     1       7.313  -0.562   1.392  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.978   2.058   0.383  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.828   1.567   2.801  1.00  0.00           H  
HETATM   49  H12 UNL     1       6.583  -1.134   3.355  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.518  -1.115   2.229  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.185   1.013   3.511  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.955  -2.396  -0.854  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.530  -2.198  -1.512  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.357   2.927   0.021  1.00  0.00           H  
HETATM   55  H18 UNL     1      -7.244  -1.653  -2.410  1.00  0.00           H  
HETATM   56  H19 UNL     1      -9.138   3.897  -1.005  1.00  0.00           H  
HETATM   57  H20 UNL     1      -8.898   2.831   0.489  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   25
CONECT    5    6    6   24
CONECT    6    7   41
CONECT    7    8    8   42
CONECT    8    9   22
CONECT    9   10
CONECT   10   11   20   43
CONECT   11   12
CONECT   12   13   16   44
CONECT   13   14   14   15
CONECT   15   45
CONECT   16   17   18   46
CONECT   17   47
CONECT   18   19   20   48
CONECT   19   49
CONECT   20   21   50
CONECT   21   51
CONECT   22   23   24   24
CONECT   23   52
CONECT   24   53
CONECT   25   26
CONECT   26   27   27   32
CONECT   27   28   54
CONECT   28   29   29   37
CONECT   29   30   35
CONECT   30   31   32   32
CONECT   31   55
CONECT   32   33
CONECT   33   34   34
CONECT   35   36
CONECT   36   37   56   57
END

HMDB0037757
     RDKit          3D
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide
 57 61  0  0  0  0  0  0  0  0999 V2000
   -2.7776   -3.5653   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -2.5744   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -1.3429   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768   -0.3610   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.4252   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    0.6012    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.6420    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -0.3486    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -0.3016    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    0.6128    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    1.1465    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.1780    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    0.2260   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.0668   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -0.7258   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    0.3391    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163    1.4843    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707    0.4847    2.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872   -0.1690    3.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -0.0236    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2292    3.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.3575   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -2.3654   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.3779   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    0.7692   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    0.9488   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029    2.1721   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    2.3891   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    1.4333   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596    0.1922   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3428   -0.7533   -2.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -0.0310   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -1.2124   -1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -2.1727   -2.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4005    1.9439   -1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5190    3.1356   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1527    3.5147   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -3.0855    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -4.1025   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -4.2303   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    1.3848    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.4567    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.4497    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -0.8172    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264   -1.6914   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129   -0.5619    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783    2.0582    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    1.5666    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -1.1345    3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.1153    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    1.0127    3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -2.3960   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.1979   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    2.9271    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438   -1.6528   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1379    3.8970   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8979    2.8308    0.4888 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
  4 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 33  3  1  0
 24  5  1  0
 32 26  1  0
 20 10  1  0
 37 28  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  0
 31 55  1  0
 36 56  1  0
 36 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₃H₂₀O₁₄

Average Molecular Weight

520.3965

Monoisotopic Molecular Weight

520.085305348

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

InChI Identifier

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

InChI Key

CHIQYVBCRPLTQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0037757)
Urine (HMDB: HMDB0037757)

Organ

Liver (HMDB: HMDB0037757)
Kidney (HMDB: HMDB0037757)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0037757)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037757)

Cellular substructure

Extracellular (HMDB: HMDB0037757)
Cytoplasm (HMDB: HMDB0037757)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037757)

Source

Endogenous

Endogenous (HMDB: HMDB0037757)

Plant

Plant (HMDB: HMDB0037757)

Exogenous

Food

Food (HMDB: HMDB0037757)

Vegetable

Leaf vegetable

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

Not Available

Nutrient (HMDB: HMDB0037757)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 - 198 °C	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	1.06 g/L	ALOGPS
logP	1.22	ALOGPS
logP	0.25	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.41 m³·mol⁻¹	ChemAxon
Polarizability	48.85 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]+	216.987	31661259
DarkChem	[M-H]-	213.467	31661259
DeepCCS	[M+H]+	204.484	30932474
DeepCCS	[M-H]-	202.088	30932474
DeepCCS	[M-2H]-	234.972	30932474
DeepCCS	[M+Na]+	210.396	30932474
AllCCS	[M+H]+	214.8	32859911
AllCCS	[M+H-H2O]+	212.9	32859911
AllCCS	[M+NH4]+	216.6	32859911
AllCCS	[M+Na]+	217.1	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	213.5	32859911
AllCCS	[M+HCOO]-	214.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide	COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	5722.0	Standard polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide	COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	4265.6	Standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide	COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1	4728.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TMS,isomer #1	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4520.2	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TMS,isomer #2	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4465.0	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TMS,isomer #3	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4464.3	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TMS,isomer #4	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4515.1	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TMS,isomer #5	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4493.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TMS,isomer #6	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4500.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #1	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4449.8	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #10	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4424.8	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #11	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4404.1	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #12	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4402.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #13	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4494.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #14	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4435.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #15	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4429.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #2	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4386.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #3	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4432.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #4	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4418.7	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #5	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4390.1	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #6	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4390.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #7	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4347.2	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #8	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4382.3	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TMS,isomer #9	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4374.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #1	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4363.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #10	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4308.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #11	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4328.7	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #12	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4364.7	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #13	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4328.3	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #14	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4300.2	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #15	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4306.1	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #16	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4328.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #17	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4382.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #18	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4388.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #19	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4356.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #2	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4386.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #20	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4400.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #3	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4368.3	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #4	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4321.0	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #5	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4327.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #6	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4329.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #7	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4283.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #8	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4354.0	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TMS,isomer #9	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4316.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #1	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4293.7	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #10	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4272.1	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #11	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4294.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #12	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4315.2	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #13	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4307.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #14	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4284.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #15	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4327.0	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #2	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4324.1	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #3	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4276.1	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #4	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4312.0	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #5	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4283.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #6	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4275.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #7	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4281.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #8	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4244.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,4TMS,isomer #9	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4257.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,5TMS,isomer #1	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4257.0	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,5TMS,isomer #2	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4230.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,5TMS,isomer #3	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4263.1	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,5TMS,isomer #4	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4238.2	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,5TMS,isomer #5	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C)=C2C1=O	4236.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,5TMS,isomer #6	COC1=C(C2=CC=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[Si](C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4279.3	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TBDMS,isomer #1	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4805.3	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TBDMS,isomer #2	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4723.3	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TBDMS,isomer #3	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4755.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TBDMS,isomer #4	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4814.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TBDMS,isomer #5	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4783.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,1TBDMS,isomer #6	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4786.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #1	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4924.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #10	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4910.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #11	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4905.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #12	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4898.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #13	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4967.0	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #14	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4939.0	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #15	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4909.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #2	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4892.0	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #3	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4940.3	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #4	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4913.2	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #5	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4870.3	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #6	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4860.1	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #7	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4818.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #8	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4874.7	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,2TBDMS,isomer #9	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4839.8	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #1	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	5025.7	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #10	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4958.5	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #11	COC1=C(C2=CC=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[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4993.0	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #12	COC1=C(C2=CC=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[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	5044.7	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #13	COC1=C(C2=CC=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[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4989.1	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #14	COC1=C(C2=CC=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[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4969.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #15	COC1=C(C2=CC=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[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4965.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #16	COC1=C(C2=CC=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[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	4987.8	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #17	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	5080.8	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #18	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	5091.3	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #19	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	5024.7	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #2	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	5066.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #20	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O)=C2C1=O	5098.7	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #3	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	5022.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #4	COC1=C(C2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4980.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #5	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4998.9	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #6	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	5008.8	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #7	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4945.4	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #8	COC1=C(C2=CC=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)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	5026.6	Semi standard non polar	33892256
3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide,3TBDMS,isomer #9	COC1=C(C2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)OC2=CC3=C(OCO3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4992.0	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',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi3-9203720000-2cfa81aa904b5979ce30	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-0002-9120238000-5b491e2cc6548298a84d	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Positive-QTOF	splash10-0fdk-0109180000-dcf25c0a4e7c10c6b220	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Positive-QTOF	splash10-0002-0109000000-7e1b4eaa9f87fa7c7d30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Positive-QTOF	splash10-052b-2849000000-284c9166b308341f8d75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Negative-QTOF	splash10-014l-1206490000-66d2a039fa6bc1e3c87d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Negative-QTOF	splash10-002f-1009210000-c61c61c83af89bc6f9d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Negative-QTOF	splash10-002f-3429000000-a8bd7c379bc05d16798d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Negative-QTOF	splash10-014i-0000090000-e55b725eb10db06eb585	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Negative-QTOF	splash10-014i-0310090000-ab950df5b6b3e004d2ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Negative-QTOF	splash10-014j-1934110000-18bbc639100c4cf0dfd3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Positive-QTOF	splash10-00di-0000090000-ebdd5bc506f965b72257	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Positive-QTOF	splash10-00di-0000090000-2418b82bfd53e55b44ea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Positive-QTOF	splash10-00si-2911030000-f33ff8a976b95394e58c	2021-09-25	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

FDB016897

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

74978486

PDB ID

Not Available

ChEBI ID

169267

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide (HMDB0037757)

MOL for HMDB0037757 (3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D MOL for HMDB0037757 (3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D SDF for HMDB0037757 (3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D-SDF for HMDB0037757 (3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

PDB for HMDB0037757 (3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D PDB for HMDB0037757 (3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

SMILES for HMDB0037757 (3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

INCHI for HMDB0037757 (3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

Structure for HMDB0037757 (3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D Structure for HMDB0037757 (3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra