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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:12:27 UTC

Update Date

2021-09-23 03:12:27 UTC

HMDB ID

HMDB0301869

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide is a member of the class of compounds known as flavonoid o-glucuronides. Flavonoid o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide can be found in spinach, which makes 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212162D          

 38 42  0  0  0  0            999 V2000
   -2.3328   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3168   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1435    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9060    1.1189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4935    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6685    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685   -1.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 21  3  1  0  0  0  0
  3  2  2  0  0  0  0
 19  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
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 31 32  1  1  0  0  0
 30 33  1  6  0  0  0
 27 34  1  1  0  0  0
 28 35  1  6  0  0  0
 29 36  1  1  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END

HMDB0301869
     RDKit          3D
5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide
 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.4440   -3.3100    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.1460    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -1.0963    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -1.2285    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.2442   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -0.3008   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    0.6129   -0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    0.7149   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    1.6977   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.7822   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    0.9095   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622   -0.0838   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935   -0.9217    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.1947   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -1.1528    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -1.9808    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.2122    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -2.1778    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -2.0051    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    1.2471   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500    2.5197   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    2.6554   -2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    0.9501   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    1.0661   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.0735   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    0.2033   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    1.2657   -0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7219    1.8247    0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975    0.9415    1.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1072    0.3759    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777   -0.4421    2.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.7884    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385   -0.1458    0.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2452   -0.6991    0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882    0.5376   -1.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8872   -0.2524   -2.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    0.9032   -1.7904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8173    1.9079   -2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -3.8456    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5278   -2.1878    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    2.4029   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742   -1.6706    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4656   -2.7071    3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -2.2211    3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7917    3.3361   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2171    2.5126   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    1.7488   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    2.0238   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995    2.0890   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5365    1.5181    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    1.7410    3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222   -0.8974    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0157   -1.4234    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299    1.5070   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984   -0.7298   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -0.0215   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    1.5394   -3.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 25  3  1  0
 37 27  1  0
 17  6  2  0
 14  8  1  0
 22 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 13 44  1  0
 19 45  1  0
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 29 53  1  1
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 33 55  1  6
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 35 57  1  1
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 37 59  1  6
 38 60  1  0
M  END

  Mrv0541 02241212162D          

 38 42  0  0  0  0            999 V2000
   -2.3328   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3168   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7310   -0.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1435    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7310    1.1189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9060    1.1189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4935    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6685    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7310   -1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
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 21  3  1  0  0  0  0
  3  2  2  0  0  0  0
 19  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 30 33  1  6  0  0  0
 27 34  1  1  0  0  0
 28 35  1  6  0  0  0
 29 36  1  1  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301869

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/m0/s1

> <INCHI_KEY>
SYRSHYBWNZNHHW-NKUGBYDDSA-N

> <FORMULA>
C24H22O14

> <MOLECULAR_WEIGHT>
534.4231

> <EXACT_MASS>
534.100955412

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
50.34609253360464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.39402614333333386

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.772708479703432

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0578588196492573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976063914

> <JCHEM_POLAR_SURFACE_AREA>
199.9

> <JCHEM_REFRACTIVITY>
121.89349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301869
     RDKit          3D
5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide
 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.4440   -3.3100    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.1460    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -1.0963    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -1.2285    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.2442   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -0.3008   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    0.6129   -0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    0.7149   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    1.6977   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.7822   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    0.9095   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622   -0.0838   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935   -0.9217    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.1947   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -1.1528    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -1.9808    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.2122    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -2.1778    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -2.0051    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    1.2471   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500    2.5197   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    2.6554   -2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    0.9501   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    1.0661   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.0735   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    0.2033   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    1.2657   -0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7219    1.8247    0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975    0.9415    1.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1072    0.3759    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777   -0.4421    2.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.7884    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385   -0.1458    0.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2452   -0.6991    0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882    0.5376   -1.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8872   -0.2524   -2.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    0.9032   -1.7904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8173    1.9079   -2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -3.8456    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -4.0369    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -3.0883    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -2.1878    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    2.4029   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742   -1.6706    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.9723    2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -2.7071    3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -2.2211    3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7917    3.3361   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2171    2.5126   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    1.7488   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    2.0238   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995    2.0890   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5365    1.5181    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    1.7410    3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222   -0.8974    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0157   -1.4234    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299    1.5070   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984   -0.7298   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -0.0215   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    1.5394   -3.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 25  3  1  0
 37 27  1  0
 17  6  2  0
 14  8  1  0
 22 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 13 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  6
 29 53  1  1
 32 54  1  0
 33 55  1  6
 34 56  1  0
 35 57  1  1
 36 58  1  0
 37 59  1  6
 38 60  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.355  -1.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.688  -2.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.688  -3.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.355  -4.635   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.021  -3.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.021  -2.325   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.687  -1.555   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.687  -4.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.354  -3.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.354  -2.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.980  -1.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.314   0.755   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.980  -0.015   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.314  -2.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.647  -1.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.647  -0.015   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.687  -6.175   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.355  -6.175   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.153  -1.849   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.058  -3.095   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.153  -4.341   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.980  -4.635   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.314  -3.865   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.314   2.295   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.648   3.065   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.291  -0.579   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.831  -0.579   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.601   0.755   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.831   2.089   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.291   2.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.521   0.755   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.981   0.755   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.521   3.422   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.601  -1.912   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.141   0.755   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.601   3.422   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.141  -1.912   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.831  -3.246   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    4   21    2                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    8    6                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   22                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   24                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   32                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21    3   20                                                       
CONECT   22    9   23                                                       
CONECT   23   22                                                            
CONECT   24   12   25                                                       
CONECT   25   24                                                            
CONECT   26   27   31                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   33                                                  
CONECT   31   26   30   32                                                  
CONECT   32   16   31                                                       
CONECT   33   30                                                            
CONECT   34   27   37   38                                                  
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   34                                                            
CONECT   38   34                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0301869
HETATM    1  C1  UNL     1      -1.444  -3.310   1.264  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.056  -2.146   0.793  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.234  -1.096   0.335  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.151  -1.228   0.355  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.961  -0.244  -0.074  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.424  -0.301  -0.027  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.105   0.613  -0.736  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.389   0.715  -0.813  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.004   1.698  -1.576  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.369   1.782  -1.640  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.178   0.909  -0.962  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.562  -0.084  -0.191  1.00  0.00           C  
HETATM   13  O3  UNL     1       7.394  -0.922   0.461  1.00  0.00           O  
HETATM   14  C11 UNL     1       5.185  -0.195  -0.106  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.543  -1.153   0.639  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.190  -1.981   1.282  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.139  -1.212   0.685  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.561  -2.178   1.449  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.285  -2.005   2.840  1.00  0.00           C  
HETATM   20  O6  UNL     1       8.502   1.247  -1.223  1.00  0.00           O  
HETATM   21  C15 UNL     1       8.550   2.520  -1.846  1.00  0.00           C  
HETATM   22  O7  UNL     1       7.229   2.655  -2.317  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.406   0.950  -0.560  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.954   1.066  -0.575  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.792   0.074  -0.140  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.167   0.203  -0.160  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.941   1.266  -0.584  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.722   1.825   0.430  1.00  0.00           O  
HETATM   29  C20 UNL     1      -5.597   0.941   1.005  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.107   0.376   2.282  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.778  -0.442   2.936  1.00  0.00           O  
HETATM   32  O11 UNL     1      -3.860   0.788   2.737  1.00  0.00           O  
HETATM   33  C22 UNL     1      -6.038  -0.146   0.032  1.00  0.00           C  
HETATM   34  O12 UNL     1      -7.245  -0.699   0.454  1.00  0.00           O  
HETATM   35  C23 UNL     1      -6.188   0.538  -1.319  1.00  0.00           C  
HETATM   36  O13 UNL     1      -6.887  -0.252  -2.220  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.812   0.903  -1.790  1.00  0.00           C  
HETATM   38  O14 UNL     1      -4.817   1.908  -2.743  1.00  0.00           O  
HETATM   39  H1  UNL     1      -0.848  -3.846   0.471  1.00  0.00           H  
HETATM   40  H2  UNL     1      -2.142  -4.037   1.690  1.00  0.00           H  
HETATM   41  H3  UNL     1      -0.697  -3.088   2.075  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.528  -2.188   0.709  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.411   2.403  -2.124  1.00  0.00           H  
HETATM   44  H6  UNL     1       7.274  -1.671   1.042  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.897  -0.972   2.957  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.466  -2.707   3.100  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.162  -2.221   3.459  1.00  0.00           H  
HETATM   48  H10 UNL     1       8.792   3.336  -1.162  1.00  0.00           H  
HETATM   49  H11 UNL     1       9.217   2.513  -2.732  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.056   1.749  -0.908  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.329   2.024  -0.966  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.300   2.089  -0.942  1.00  0.00           H  
HETATM   53  H15 UNL     1      -6.536   1.518   1.252  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.681   1.741   3.046  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.222  -0.897   0.005  1.00  0.00           H  
HETATM   56  H18 UNL     1      -7.016  -1.423   1.091  1.00  0.00           H  
HETATM   57  H19 UNL     1      -6.730   1.507  -1.118  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.198  -0.730  -2.773  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.353  -0.022  -2.239  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.235   1.539  -3.552  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   42
CONECT    5    6   23   23
CONECT    6    7   17   17
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   43
CONECT   10   11   11   22
CONECT   11   12   20
CONECT   12   13   14   14
CONECT   13   44
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19
CONECT   19   45   46   47
CONECT   20   21
CONECT   21   22   48   49
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   26
CONECT   26   27
CONECT   27   28   37   52
CONECT   28   29
CONECT   29   30   33   53
CONECT   30   31   31   32
CONECT   32   54
CONECT   33   34   35   55
CONECT   34   56
CONECT   35   36   37   57
CONECT   36   58
CONECT   37   38   59
CONECT   38   60
END

HMDB0301869
     RDKit          3D
5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide
 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.4440   -3.3100    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.1460    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -1.0963    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -1.2285    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.2442   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -0.3008   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    0.6129   -0.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    0.7149   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    1.6977   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.7822   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    0.9095   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622   -0.0838   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935   -0.9217    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.1947   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -1.1528    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -1.9808    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.2122    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -2.1778    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -2.0051    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    1.2471   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500    2.5197   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    2.6554   -2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    0.9501   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    1.0661   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.0735   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    0.2033   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    1.2657   -0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7219    1.8247    0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975    0.9415    1.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1072    0.3759    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777   -0.4421    2.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.7884    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385   -0.1458    0.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2452   -0.6991    0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882    0.5376   -1.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8872   -0.2524   -2.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    0.9032   -1.7904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8173    1.9079   -2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -3.8456    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -4.0369    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -3.0883    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -2.1878    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    2.4029   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742   -1.6706    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.9723    2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -2.7071    3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -2.2211    3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7917    3.3361   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2171    2.5126   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    1.7488   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    2.0238   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995    2.0890   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5365    1.5181    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    1.7410    3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222   -0.8974    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0157   -1.4234    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299    1.5070   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984   -0.7298   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -0.0215   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    1.5394   -3.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 25  3  1  0
 37 27  1  0
 17  6  2  0
 14  8  1  0
 22 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 13 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 27 52  1  6
 29 53  1  1
 32 54  1  0
 33 55  1  6
 34 56  1  0
 35 57  1  1
 36 58  1  0
 37 59  1  6
 38 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₄H₂₂O₁₄

Average Molecular Weight

534.4231

Monoisotopic Molecular Weight

534.100955412

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1

InChI Identifier

InChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/m0/s1

InChI Key

SYRSHYBWNZNHHW-NKUGBYDDSA-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
3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
3-methoxychromone
Glucuronic acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
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
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301869)

Food

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)

Process

Not Available

Role

Not Available

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
logP	0.99	ALOGPS
logP	0.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.89 m³·mol⁻¹	ChemAxon
Polarizability	50.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	218.583	32859911
AllCCS	[M+H-H2O]+	216.717	32859911
AllCCS	[M+Na]+	220.768	32859911
AllCCS	[M+NH4]+	220.284	32859911
AllCCS	[M-H]-	217.173	32859911
AllCCS	[M+Na-2H]-	218.273	32859911
AllCCS	[M+HCOO]-	219.634	32859911
DeepCCS	[M+H]+	211.674	30932474
DeepCCS	[M-H]-	209.85	30932474
DeepCCS	[M-2H]-	243.377	30932474
DeepCCS	[M+Na]+	217.307	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Positive-QTOF	splash10-0ap0-0109180000-db724fa3a9e0f9e8d81b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Positive-QTOF	splash10-0a4i-0009000000-a6ae97c7b3a30a7e873e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Positive-QTOF	splash10-0006-1209000000-789c09105e0cd7accfb1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Negative-QTOF	splash10-053r-1206490000-d81563eeecd83beac4ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Negative-QTOF	splash10-0a4l-1009220000-a83d867d109885feea42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Negative-QTOF	splash10-052f-2109000000-32d1cc626bc967055f35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Positive-QTOF	splash10-000i-0000090000-1ab87d91566297c637a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Positive-QTOF	splash10-000i-0000090000-bb12d2b3655f1ce5bc78	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Positive-QTOF	splash10-00m0-2930030000-77959470c564faa9caf0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 10V, Negative-QTOF	splash10-001i-0000090000-f3d54e3f581ec7451c9f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 20V, Negative-QTOF	splash10-003r-0301090000-77e70c4ea41183978bb1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide 40V, Negative-QTOF	splash10-016s-1924110000-b255dae2a9e43230642a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001551

KNApSAcK ID

Not Available

Chemspider ID

10306191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21722024

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide (HMDB0301869)

MOL for HMDB0301869 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D MOL for HMDB0301869 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D SDF for HMDB0301869 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D-SDF for HMDB0301869 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide)

PDB for HMDB0301869 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D PDB for HMDB0301869 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide)

SMILES for HMDB0301869 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide)

INCHI for HMDB0301869 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide)

Structure for HMDB0301869 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D Structure for HMDB0301869 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra