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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:47:25 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038470

Secondary Accession Numbers

HMDB38470

Metabolite Identification

Common Name

Cynarotrioside

Description

Cynarotrioside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Cynarotrioside has been detected, but not quantified in, globe artichokes (Cynara scolymus) and green vegetables. This could make cynarotrioside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cynarotrioside.

Structure

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

  Mrv0541 05061310282D          

 53 58  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  2  0  0  0  0
 17  7  2  0  0  0  0
 17 11  1  0  0  0  0
 18  6  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
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 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
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 27 24  1  0  0  0  0
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 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34  8  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 15  2  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
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 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47  9  1  0  0  0  0
 47 31  1  0  0  0  0
 48 10  1  0  0  0  0
 48 31  1  0  0  0  0
 49 12  1  0  0  0  0
 49 32  1  0  0  0  0
 50 17  1  0  0  0  0
 50 18  1  0  0  0  0
 51 16  1  0  0  0  0
 51 33  1  0  0  0  0
 52 19  1  0  0  0  0
 52 33  1  0  0  0  0
 53 20  1  0  0  0  0
 53 32  1  0  0  0  0
M  END

HMDB0038470
     RDKit          3D
Cynarotrioside
 93 98  0  0  0  0  0  0  0  0999 V2000
    8.9350   -3.8257    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2929   -2.4073   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3523   -1.5223    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -0.8326   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115   -0.0445   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    1.2936   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    2.1474    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    1.8489   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    2.5781    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.1866    0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    1.7977    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    1.7441    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    1.3373    3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    1.2801    4.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.9964    2.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    0.5936    3.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.5475    5.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    0.2559    3.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.3062    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -0.0515    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.0189    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773   -0.3082   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7324   -0.7080    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9365   -1.0219   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3392   -1.0293   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5250   -0.2837   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3992    0.9110   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8422   -2.3873   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0424   -3.3599   -1.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5727   -1.1783    2.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   -0.4517    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    0.6991    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2411    1.4402    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4654    5.7935   -0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    3.5942    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806    3.8618    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END

  Mrv0541 05061310282D          

 53 58  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  2  0  0  0  0
 17  7  2  0  0  0  0
 17 11  1  0  0  0  0
 18  6  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34  8  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 15  2  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47  9  1  0  0  0  0
 47 31  1  0  0  0  0
 48 10  1  0  0  0  0
 48 31  1  0  0  0  0
 49 12  1  0  0  0  0
 49 32  1  0  0  0  0
 50 17  1  0  0  0  0
 50 18  1  0  0  0  0
 51 16  1  0  0  0  0
 51 33  1  0  0  0  0
 52 19  1  0  0  0  0
 52 33  1  0  0  0  0
 53 20  1  0  0  0  0
 53 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038470

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-22(38)25(41)28(44)31(48-10)47-9-20-24(40)27(43)29(45)32(53-20)49-12-5-14(36)21-15(37)7-17(50-18(21)6-12)11-2-3-16(13(35)4-11)51-33-30(46)26(42)23(39)19(8-34)52-33/h2-7,10,19-20,22-36,38-46H,8-9H2,1H3

> <INCHI_KEY>
GTKBXDKMEHYUSU-UHFFFAOYSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.13824360352251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.856938053666666

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.447331906271339

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.460344247594902

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
324.44000000000005

> <JCHEM_REFRACTIVITY>
170.0532000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038470
     RDKit          3D
Cynarotrioside
 93 98  0  0  0  0  0  0  0  0999 V2000
    8.9350   -3.8257    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2929   -2.4073   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3523   -1.5223    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -0.8326   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115   -0.0445   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    1.2936   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    2.1474    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    1.8489   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    2.5781    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.1866    0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    1.7977    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    1.7441    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    1.3373    3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    1.2801    4.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.9964    2.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    0.5936    3.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.5475    5.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    0.2559    3.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.3062    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -0.0515    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.0189    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773   -0.3082   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7324   -0.7080    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9365   -1.0219   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3392   -1.0293   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2812   -0.0303   -1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5250   -0.2837   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3992    0.9110   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8376    2.0628   -1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1461   -1.4911   -2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1454   -1.2404   -3.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2561   -2.6679   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4505   -2.9961   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8422   -2.3873   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0424   -3.3599   -1.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5235   -0.7789    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5727   -1.1783    2.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   -0.4517    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    0.6991    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    1.0320    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    1.4402    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    4.0279    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    4.0337   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853    4.5404    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654    5.7935   -0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    3.5942    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806    3.8618    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -1.8661   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -1.3202   -2.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404   -2.3724   -2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943   -3.6312   -2.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5664   -2.3018   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4301   -3.3568   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616   -4.1847    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8904   -3.9249    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784   -4.5224   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536   -2.1690    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5067   -0.2146   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    1.5100    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316    1.4992   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    1.9508    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    2.5875    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    2.0025    2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    1.5324    5.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.0578    4.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    0.3336   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -0.2213   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775   -0.7965   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5138   -0.4724   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5238    1.0470   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4243    0.8214   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9833    2.1482   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1505   -1.6746   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7522   -1.8179   -3.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5999   -3.5246   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5840   -3.2852    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6956   -2.4688   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4896   -4.2464   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4538   -1.4071    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -0.5191    3.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    1.4844   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    4.5710    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    3.1535   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    4.6417    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842    5.8129   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    3.8156   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555    3.5390    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827   -2.6609   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -1.5093   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649   -1.6344   -3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -4.1241   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343   -1.3595   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3498   -3.1184   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36 38  2  0
 19 39  1  0
 39 40  1  0
 40 41  2  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
 41 11  1  0
 40 15  1  0
 38 20  1  0
 34 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
 12 63  1  0
 14 64  1  0
 18 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 37 79  1  0
 38 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  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      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3   11                                                       
CONECT    3    2   16                                                       
CONECT    4   11   13                                                       
CONECT    5   12   14                                                       
CONECT    6   12   18                                                       
CONECT    7   15   17                                                       
CONECT    8   19   34                                                       
CONECT    9   20   47                                                       
CONECT   10    1   22   48                                                  
CONECT   11    2    4   17                                                  
CONECT   12    5    6   49                                                  
CONECT   13    4   16   35                                                  
CONECT   14    5   21   36                                                  
CONECT   15    7   21   37                                                  
CONECT   16    3   13   51                                                  
CONECT   17    7   11   50                                                  
CONECT   18    6   21   50                                                  
CONECT   19    8   23   52                                                  
CONECT   20    9   24   53                                                  
CONECT   21   14   15   18                                                  
CONECT   22   10   25   38                                                  
CONECT   23   19   26   39                                                  
CONECT   24   20   27   40                                                  
CONECT   25   22   28   41                                                  
CONECT   26   23   30   42                                                  
CONECT   27   24   29   43                                                  
CONECT   28   25   31   44                                                  
CONECT   29   27   32   45                                                  
CONECT   30   26   33   46                                                  
CONECT   31   28   47   48                                                  
CONECT   32   29   49   53                                                  
CONECT   33   30   51   52                                                  
CONECT   34    8                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47    9   31                                                       
CONECT   48   10   31                                                       
CONECT   49   12   32                                                       
CONECT   50   17   18                                                       
CONECT   51   16   33                                                       
CONECT   52   19   33                                                       
CONECT   53   20   32                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0038470
HETATM    1  C1  UNL     1       8.935  -3.826   0.367  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.293  -2.407  -0.012  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.352  -1.522   0.452  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.708  -0.833  -0.574  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.711  -0.044  -0.039  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.010   1.294  -0.280  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.912   2.147   0.317  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.684   1.849  -0.249  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.735   2.578   0.484  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.432   2.187   0.195  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.520   1.798   1.120  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.803   1.744   2.453  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.830   1.337   3.369  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.112   1.280   4.726  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.406   0.996   2.900  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.376   0.594   3.794  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.106   0.547   5.013  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.614   0.256   3.297  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.912   0.306   1.960  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.224  -0.051   1.437  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.432   0.019   0.072  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.677  -0.308  -0.485  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.732  -0.708   0.296  1.00  0.00           C  
HETATM   24  O7  UNL     1      -7.936  -1.022  -0.260  1.00  0.00           O  
HETATM   25  C18 UNL     1      -8.339  -1.029  -1.590  1.00  0.00           C  
HETATM   26  O8  UNL     1      -9.281  -0.030  -1.869  1.00  0.00           O  
HETATM   27  C19 UNL     1     -10.525  -0.284  -1.311  1.00  0.00           C  
HETATM   28  C20 UNL     1     -11.399   0.911  -1.622  1.00  0.00           C  
HETATM   29  O9  UNL     1     -10.838   2.063  -1.069  1.00  0.00           O  
HETATM   30  C21 UNL     1     -11.146  -1.491  -2.011  1.00  0.00           C  
HETATM   31  O10 UNL     1     -11.145  -1.240  -3.373  1.00  0.00           O  
HETATM   32  C22 UNL     1     -10.256  -2.668  -1.664  1.00  0.00           C  
HETATM   33  O11 UNL     1     -10.450  -2.996  -0.344  1.00  0.00           O  
HETATM   34  C23 UNL     1      -8.842  -2.387  -2.041  1.00  0.00           C  
HETATM   35  O12 UNL     1      -8.042  -3.360  -1.405  1.00  0.00           O  
HETATM   36  C24 UNL     1      -6.523  -0.779   1.669  1.00  0.00           C  
HETATM   37  O13 UNL     1      -7.573  -1.178   2.464  1.00  0.00           O  
HETATM   38  C25 UNL     1      -5.284  -0.452   2.204  1.00  0.00           C  
HETATM   39  O14 UNL     1      -1.945   0.699   1.147  1.00  0.00           O  
HETATM   40  C26 UNL     1      -0.749   1.032   1.562  1.00  0.00           C  
HETATM   41  C27 UNL     1       0.241   1.440   0.680  1.00  0.00           C  
HETATM   42  C28 UNL     1       3.873   4.028   0.006  1.00  0.00           C  
HETATM   43  O15 UNL     1       3.892   4.034  -1.368  1.00  0.00           O  
HETATM   44  C29 UNL     1       5.185   4.540   0.529  1.00  0.00           C  
HETATM   45  O16 UNL     1       5.465   5.794  -0.030  1.00  0.00           O  
HETATM   46  C30 UNL     1       6.289   3.594   0.117  1.00  0.00           C  
HETATM   47  O17 UNL     1       7.381   3.862   0.971  1.00  0.00           O  
HETATM   48  C31 UNL     1       7.153  -1.866  -1.533  1.00  0.00           C  
HETATM   49  O18 UNL     1       6.167  -1.320  -2.352  1.00  0.00           O  
HETATM   50  C32 UNL     1       8.340  -2.372  -2.343  1.00  0.00           C  
HETATM   51  O19 UNL     1       8.094  -3.631  -2.866  1.00  0.00           O  
HETATM   52  C33 UNL     1       9.566  -2.302  -1.485  1.00  0.00           C  
HETATM   53  O20 UNL     1      10.430  -3.357  -1.820  1.00  0.00           O  
HETATM   54  H1  UNL     1       9.562  -4.185   1.233  1.00  0.00           H  
HETATM   55  H2  UNL     1       7.890  -3.925   0.707  1.00  0.00           H  
HETATM   56  H3  UNL     1       9.178  -4.522  -0.471  1.00  0.00           H  
HETATM   57  H4  UNL     1      10.254  -2.169   0.506  1.00  0.00           H  
HETATM   58  H5  UNL     1       8.507  -0.215  -1.067  1.00  0.00           H  
HETATM   59  H6  UNL     1       7.982   1.510   0.199  1.00  0.00           H  
HETATM   60  H7  UNL     1       7.132   1.499  -1.371  1.00  0.00           H  
HETATM   61  H8  UNL     1       5.891   1.951   1.410  1.00  0.00           H  
HETATM   62  H9  UNL     1       4.037   2.588   1.530  1.00  0.00           H  
HETATM   63  H10 UNL     1       2.767   2.002   2.893  1.00  0.00           H  
HETATM   64  H11 UNL     1       2.018   1.532   5.046  1.00  0.00           H  
HETATM   65  H12 UNL     1      -3.362  -0.058   4.024  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.605   0.334  -0.555  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.747  -0.221  -1.570  1.00  0.00           H  
HETATM   68  H15 UNL     1      -7.477  -0.797  -2.239  1.00  0.00           H  
HETATM   69  H16 UNL     1     -10.514  -0.472  -0.238  1.00  0.00           H  
HETATM   70  H17 UNL     1     -11.524   1.047  -2.719  1.00  0.00           H  
HETATM   71  H18 UNL     1     -12.424   0.821  -1.206  1.00  0.00           H  
HETATM   72  H19 UNL     1     -10.983   2.148  -0.113  1.00  0.00           H  
HETATM   73  H20 UNL     1     -12.151  -1.675  -1.632  1.00  0.00           H  
HETATM   74  H21 UNL     1     -11.752  -1.818  -3.863  1.00  0.00           H  
HETATM   75  H22 UNL     1     -10.600  -3.525  -2.312  1.00  0.00           H  
HETATM   76  H23 UNL     1      -9.584  -3.285   0.038  1.00  0.00           H  
HETATM   77  H24 UNL     1      -8.696  -2.469  -3.117  1.00  0.00           H  
HETATM   78  H25 UNL     1      -8.490  -4.246  -1.395  1.00  0.00           H  
HETATM   79  H26 UNL     1      -8.454  -1.407   2.039  1.00  0.00           H  
HETATM   80  H27 UNL     1      -5.161  -0.519   3.279  1.00  0.00           H  
HETATM   81  H28 UNL     1       0.031   1.484  -0.363  1.00  0.00           H  
HETATM   82  H29 UNL     1       3.028   4.571   0.459  1.00  0.00           H  
HETATM   83  H30 UNL     1       3.978   3.153  -1.770  1.00  0.00           H  
HETATM   84  H31 UNL     1       5.164   4.642   1.638  1.00  0.00           H  
HETATM   85  H32 UNL     1       5.084   5.813  -0.940  1.00  0.00           H  
HETATM   86  H33 UNL     1       6.554   3.816  -0.927  1.00  0.00           H  
HETATM   87  H34 UNL     1       7.155   3.539   1.873  1.00  0.00           H  
HETATM   88  H35 UNL     1       6.683  -2.661  -0.937  1.00  0.00           H  
HETATM   89  H36 UNL     1       6.358  -1.509  -3.300  1.00  0.00           H  
HETATM   90  H37 UNL     1       8.465  -1.634  -3.181  1.00  0.00           H  
HETATM   91  H38 UNL     1       8.961  -4.124  -2.915  1.00  0.00           H  
HETATM   92  H39 UNL     1      10.134  -1.360  -1.658  1.00  0.00           H  
HETATM   93  H40 UNL     1      11.350  -3.118  -1.625  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   59   60
CONECT    7    8   46   61
CONECT    8    9
CONECT    9   10   42   62
CONECT   10   11
CONECT   11   12   12   41
CONECT   12   13   63
CONECT   13   14   15   15
CONECT   14   64
CONECT   15   16   40
CONECT   16   17   17   18
CONECT   18   19   19   65
CONECT   19   20   39
CONECT   20   21   21   38
CONECT   21   22   66
CONECT   22   23   23   67
CONECT   23   24   36
CONECT   24   25
CONECT   25   26   34   68
CONECT   26   27
CONECT   27   28   30   69
CONECT   28   29   70   71
CONECT   29   72
CONECT   30   31   32   73
CONECT   31   74
CONECT   32   33   34   75
CONECT   33   76
CONECT   34   35   77
CONECT   35   78
CONECT   36   37   38   38
CONECT   37   79
CONECT   38   80
CONECT   39   40
CONECT   40   41   41
CONECT   41   81
CONECT   42   43   44   82
CONECT   43   83
CONECT   44   45   46   84
CONECT   45   85
CONECT   46   47   86
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   52   90
CONECT   51   91
CONECT   52   53   92
CONECT   53   93
END

HMDB0038470
     RDKit          3D
Cynarotrioside
 93 98  0  0  0  0  0  0  0  0999 V2000
    8.9350   -3.8257    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2929   -2.4073   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3523   -1.5223    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -0.8326   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115   -0.0445   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    1.2936   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    2.1474    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    1.8489   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    2.5781    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.1866    0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    1.7977    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    1.7441    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    1.3373    3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    1.2801    4.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.9964    2.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    0.5936    3.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.5475    5.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    0.2559    3.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.3062    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -0.0515    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.0189    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773   -0.3082   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7324   -0.7080    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9365   -1.0219   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3392   -1.0293   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2812   -0.0303   -1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5250   -0.2837   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3992    0.9110   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8376    2.0628   -1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1461   -1.4911   -2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1454   -1.2404   -3.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2561   -2.6679   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4505   -2.9961   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8422   -2.3873   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0424   -3.3599   -1.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5235   -0.7789    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5727   -1.1783    2.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839   -0.4517    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    0.6991    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    1.0320    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    1.4402    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    4.0279    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    4.0337   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853    4.5404    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654    5.7935   -0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    3.5942    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806    3.8618    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -1.8661   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -1.3202   -2.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404   -2.3724   -2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943   -3.6312   -2.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5664   -2.3018   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4301   -3.3568   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616   -4.1847    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8904   -3.9249    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784   -4.5224   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536   -2.1690    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5067   -0.2146   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    1.5100    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316    1.4992   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    1.9508    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    2.5875    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    2.0025    2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    1.5324    5.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.0578    4.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    0.3336   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -0.2213   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775   -0.7965   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5138   -0.4724   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5238    1.0470   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4243    0.8214   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9833    2.1482   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1505   -1.6746   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7522   -1.8179   -3.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5999   -3.5246   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5840   -3.2852    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6956   -2.4688   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4896   -4.2464   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4538   -1.4071    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -0.5191    3.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    1.4844   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    4.5710    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    3.1535   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    4.6417    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842    5.8129   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    3.8156   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555    3.5390    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827   -2.6609   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -1.5093   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649   -1.6344   -3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -4.1241   -2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343   -1.3595   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3498   -3.1184   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36 38  2  0
 19 39  1  0
 39 40  1  0
 40 41  2  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
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  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
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  7 61  1  0
  9 62  1  0
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 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Luteolin 4'-glucoside 7-rutinoside	HMDB
Luteolin 7-rutinoside-4'-glucoside	HMDB

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

5-hydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

20056-21-7

SMILES

CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O20/c1-10-22(38)25(41)28(44)31(48-10)47-9-20-24(40)27(43)29(45)32(53-20)49-12-5-14(36)21-15(37)7-17(50-18(21)6-12)11-2-3-16(13(35)4-11)51-33-30(46)26(42)23(39)19(8-34)52-33/h2-7,10,19-20,22-36,38-46H,8-9H2,1H3

InChI Key

GTKBXDKMEHYUSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
3'-hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
Chromone
O-glycosyl compound
Disaccharide
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038470)
Cytoplasm (HMDB: HMDB0038470)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038470)

Source

Exogenous

Exogenous (HMDB: HMDB0038470)

Food

Food (HMDB: HMDB0038470)

Vegetable

Shoot vegetable

Globe artichoke (FooDB: FOOD00071)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038470)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038470)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	274 - 276 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	325900 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.61 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	-2.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.05 m³·mol⁻¹	ChemAxon
Polarizability	73.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	268.997	31661259
DarkChem	[M-H]-	251.646	31661259
DeepCCS	[M+H]+	257.027	30932474
DeepCCS	[M-H]-	255.085	30932474
DeepCCS	[M-2H]-	288.415	30932474
DeepCCS	[M+Na]+	262.767	30932474
AllCCS	[M+H]+	251.8	32859911
AllCCS	[M+H-H2O]+	251.6	32859911
AllCCS	[M+NH4]+	252.0	32859911
AllCCS	[M+Na]+	252.0	32859911
AllCCS	[M-H]-	249.8	32859911
AllCCS	[M+Na-2H]-	253.8	32859911
AllCCS	[M+HCOO]-	258.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cynarotrioside	CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6134.4	Standard polar	33892256
Cynarotrioside	CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6072.6	Standard non polar	33892256
Cynarotrioside	CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	7034.3	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 - Cynarotrioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynarotrioside GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-10-18	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 - Cynarotrioside 10V, Positive-QTOF	splash10-003j-0230890700-8d4ebf180a7dfed3b427	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 20V, Positive-QTOF	splash10-000j-0290740100-08805422a2f7575682b3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 40V, Positive-QTOF	splash10-000i-1490311100-90ecafb86a52f4420bd0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 10V, Negative-QTOF	splash10-0a4s-3612532900-0d4fb5109b7a2abc9adb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 20V, Negative-QTOF	splash10-01re-4931870400-3ff7048db21096b17e92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 40V, Negative-QTOF	splash10-01sv-5494610000-847d0956ea7ded728fe4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 10V, Negative-QTOF	splash10-0a4i-0000001900-e0542d4bd4f99ec7f5d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 20V, Negative-QTOF	splash10-0a4i-0000507900-22632ef4779964aa7811	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 40V, Negative-QTOF	splash10-0002-0000900100-ead89caec12e24fff076	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 10V, Positive-QTOF	splash10-052b-0000900400-2af7d114a4c9ab2ae6b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 20V, Positive-QTOF	splash10-03dk-0000909100-3b98d43f8488b7efe037	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynarotrioside 40V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

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

FDB017831

KNApSAcK ID

C00004304

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

73829963

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868551

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 Cynarotrioside (HMDB0038470)

MOL for HMDB0038470 (Cynarotrioside)

3D MOL for HMDB0038470 (Cynarotrioside)

3D SDF for HMDB0038470 (Cynarotrioside)

3D-SDF for HMDB0038470 (Cynarotrioside)

PDB for HMDB0038470 (Cynarotrioside)

3D PDB for HMDB0038470 (Cynarotrioside)

SMILES for HMDB0038470 (Cynarotrioside)

INCHI for HMDB0038470 (Cynarotrioside)

Structure for HMDB0038470 (Cynarotrioside)

3D Structure for HMDB0038470 (Cynarotrioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra