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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:38 UTC

Update Date

2022-03-07 02:52:14 UTC

HMDB ID

HMDB0029630

Secondary Accession Numbers

HMDB29630

Metabolite Identification

Common Name

2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside

Description

2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside.

Structure

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


  Mrv0541 05061304502D          

 62 67  0  0  0  0            999 V2000
    0.0000    4.9500    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    2.8579   -1.6500    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
   -4.2868    0.0000    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.7145    1.2375    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
    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
    2.1434   -1.2375    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
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -5.0013   -0.4125    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
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  2  0  0  0  0
 22  7  1  0  0  0  0
 23  8  2  0  0  0  0
 24  9  1  0  0  0  0
 25 10  2  0  0  0  0
 26 12  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  2  0  0  0  0
 29 13  1  0  0  0  0
 29 27  1  0  0  0  0
 30 20  2  0  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  2  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  2  0  0  0  0
 34 28  1  0  0  0  0
 35 28  1  0  0  0  0
 36 33  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 14  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
 42 18  1  0  0  0  0
 43 19  1  0  0  0  0
 44 20  1  0  0  0  0
 45 21  1  0  0  0  0
 46 22  1  0  0  0  0
 47 23  1  0  0  0  0
 48 24  1  0  0  0  0
 49 25  1  0  0  0  0
 50 29  2  0  0  0  0
 51 30  1  0  0  0  0
 52 31  1  0  0  0  0
 53 32  1  0  0  0  0
 54 33  1  0  0  0  0
 55 34  1  0  0  0  0
 56 38  2  0  0  0  0
 57 39  2  0  0  0  0
 58 40  2  0  0  0  0
 59 12  1  0  0  0  0
 59 38  1  0  0  0  0
 60 26  1  0  0  0  0
 60 35  1  0  0  0  0
 61 36  1  0  0  0  0
 61 39  1  0  0  0  0
 62 37  1  0  0  0  0
 62 40  1  0  0  0  0
M  END

HMDB0029630
     RDKit          3D
2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    4.8103    0.8284    1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.4653    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    0.8533   -0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -0.4207   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.6617    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.2496   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.1377    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    1.0016    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    1.9398    2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    1.6941    2.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    3.0341    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    3.2797    2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    4.3988    2.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    2.3836    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    2.7024    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    3.3668    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    2.3529   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    1.9952    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211    1.7518   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    1.8614   -2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8874    1.6187   -3.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    2.2101   -2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    2.4511   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    1.2567    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    0.3600    0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -1.2530    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -1.1794   -1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -1.5464   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -2.0122   -1.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -1.4275   -3.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -1.8307   -4.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -1.7509   -5.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -2.1685   -6.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -1.2339   -6.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.1601   -7.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -0.8293   -5.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -0.3124   -6.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -0.9245   -4.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -2.4720    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -2.9258    1.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -4.1334    1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -4.8717    0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -4.6198    3.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -3.8276    4.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -4.2120    5.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -3.4393    6.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -5.4461    5.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -5.8346    7.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -6.2288    4.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -7.4594    4.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -5.8212    3.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -2.0993    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -2.7708    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    2.8278    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    3.5859   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    4.8647   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    5.5918   -2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    5.4208   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    6.7132   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    4.7010    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    5.2707    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    3.4037    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -1.2356   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.5605   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -0.4167    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -0.5682    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    2.3548    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    3.7502    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    5.0410    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674    1.8966    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7793    1.4741   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651    1.6970   -4.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    2.3082   -3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    2.7257   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.2332   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -1.5682    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -2.2372   -3.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -2.5329   -6.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -0.8106   -8.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -0.2177   -7.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.6034   -3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -3.2210   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -2.8510    4.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -2.5363    6.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -6.7108    7.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -7.8426    5.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -6.4621    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -2.5111   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -2.2156    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    3.1569   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    5.1359   -3.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    7.1939    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    4.8729    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772    2.8367    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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M  END


  Mrv0541 05061304502D          

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M  END
> <DATABASE_ID>
HMDB0029630

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2

> <INCHI_KEY>
VSDICXYKDIGSQV-UHFFFAOYSA-N

> <FORMULA>
C40H32O22

> <MOLECULAR_WEIGHT>
864.6689

> <EXACT_MASS>
864.138522708

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
82.14352539128146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
5.514828312666666

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.834060644834847

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.382963213328829

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548940673392807

> <JCHEM_POLAR_SURFACE_AREA>
388.4200000000001

> <JCHEM_REFRACTIVITY>
204.96950000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029630
     RDKit          3D
2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
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    1.9504    2.3548    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    3.7502    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    5.0410    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674    1.8966    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7793    1.4741   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651    1.6970   -4.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    2.3082   -3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    2.7257   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.2332   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -1.5682    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -2.2372   -3.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -2.5329   -6.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -0.8106   -8.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -0.2177   -7.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.6034   -3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -3.2210   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -2.8510    4.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -2.5363    6.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -6.7108    7.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -7.8426    5.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -6.4621    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -2.5111   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -2.2156    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    3.1569   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    5.1359   -3.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    7.1939    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    4.8729    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772    2.8367    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  1  0
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 62 94  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       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3   13                                                       
CONECT    2    4   13                                                       
CONECT    3    1   17                                                       
CONECT    4    2   17                                                       
CONECT    5   14   20                                                       
CONECT    6   14   21                                                       
CONECT    7   15   22                                                       
CONECT    8   15   23                                                       
CONECT    9   16   24                                                       
CONECT   10   16   25                                                       
CONECT   11   18   19                                                       
CONECT   12   26   59                                                       
CONECT   13    1    2   29                                                  
CONECT   14    5    6   38                                                  
CONECT   15    7    8   39                                                  
CONECT   16    9   10   40                                                  
CONECT   17    3    4   41                                                  
CONECT   18   11   27   42                                                  
CONECT   19   11   28   43                                                  
CONECT   20    5   30   44                                                  
CONECT   21    6   30   45                                                  
CONECT   22    7   31   46                                                  
CONECT   23    8   31   47                                                  
CONECT   24    9   32   48                                                  
CONECT   25   10   32   49                                                  
CONECT   26   12   33   60                                                  
CONECT   27   18   29   34                                                  
CONECT   28   19   34   35                                                  
CONECT   29   13   27   50                                                  
CONECT   30   20   21   51                                                  
CONECT   31   22   23   52                                                  
CONECT   32   24   25   53                                                  
CONECT   33   26   36   54                                                  
CONECT   34   27   28   55                                                  
CONECT   35   28   37   60                                                  
CONECT   36   33   37   61                                                  
CONECT   37   35   36   62                                                  
CONECT   38   14   56   59                                                  
CONECT   39   15   57   61                                                  
CONECT   40   16   58   62                                                  
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   38                                                            
CONECT   57   39                                                            
CONECT   58   40                                                            
CONECT   59   12   38                                                       
CONECT   60   26   35                                                       
CONECT   61   36   39                                                       
CONECT   62   37   40                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

COMPND    HMDB0029630
HETATM    1  O1  UNL     1       4.810   0.828   1.169  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.655   1.465   0.100  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.997   0.853  -0.919  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.444  -0.421  -0.969  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.352  -0.662   0.082  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.344   0.250  -0.084  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.267  -0.138   0.738  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.500   1.002   1.214  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.134   1.940   2.037  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.472   1.694   2.342  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.486   3.034   2.526  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.782   3.280   2.233  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.415   4.399   2.734  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.490   2.384   1.407  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.867   2.702   1.162  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.501   3.367   2.054  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.612   2.353  -0.007  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.963   1.995   0.041  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.721   1.752  -1.079  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.135   1.861  -2.318  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.887   1.619  -3.461  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.810   2.210  -2.412  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.060   2.451  -1.295  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.843   1.257   0.912  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.488   0.360   0.131  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.396  -1.253   0.049  1.00  0.00           C  
HETATM   27  O9  UNL     1      -0.391  -1.179  -1.373  1.00  0.00           O  
HETATM   28  C19 UNL     1      -1.391  -1.546  -2.213  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.453  -2.012  -1.742  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.303  -1.428  -3.684  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.361  -1.831  -4.465  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.358  -1.751  -5.833  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.451  -2.169  -6.617  1.00  0.00           O  
HETATM   34  C23 UNL     1      -1.225  -1.234  -6.473  1.00  0.00           C  
HETATM   35  O12 UNL     1      -1.241  -1.160  -7.873  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.164  -0.829  -5.701  1.00  0.00           C  
HETATM   37  O13 UNL     1       0.974  -0.312  -6.306  1.00  0.00           O  
HETATM   38  C25 UNL     1      -0.198  -0.924  -4.303  1.00  0.00           C  
HETATM   39  C26 UNL     1       0.581  -2.472   0.289  1.00  0.00           C  
HETATM   40  O14 UNL     1       0.322  -2.926   1.605  1.00  0.00           O  
HETATM   41  C27 UNL     1      -0.267  -4.133   1.883  1.00  0.00           C  
HETATM   42  O15 UNL     1      -0.589  -4.872   0.913  1.00  0.00           O  
HETATM   43  C28 UNL     1      -0.549  -4.620   3.253  1.00  0.00           C  
HETATM   44  C29 UNL     1      -0.204  -3.828   4.325  1.00  0.00           C  
HETATM   45  C30 UNL     1      -0.441  -4.212   5.624  1.00  0.00           C  
HETATM   46  O16 UNL     1      -0.107  -3.439   6.725  1.00  0.00           O  
HETATM   47  C31 UNL     1      -1.051  -5.446   5.875  1.00  0.00           C  
HETATM   48  O17 UNL     1      -1.290  -5.835   7.178  1.00  0.00           O  
HETATM   49  C32 UNL     1      -1.390  -6.229   4.792  1.00  0.00           C  
HETATM   50  O18 UNL     1      -1.995  -7.459   4.938  1.00  0.00           O  
HETATM   51  C33 UNL     1      -1.142  -5.821   3.475  1.00  0.00           C  
HETATM   52  C34 UNL     1       1.985  -2.099   0.006  1.00  0.00           C  
HETATM   53  O19 UNL     1       2.785  -2.771   0.966  1.00  0.00           O  
HETATM   54  C35 UNL     1       5.195   2.828   0.020  1.00  0.00           C  
HETATM   55  C36 UNL     1       5.062   3.586  -1.130  1.00  0.00           C  
HETATM   56  C37 UNL     1       5.543   4.865  -1.275  1.00  0.00           C  
HETATM   57  O20 UNL     1       5.386   5.592  -2.455  1.00  0.00           O  
HETATM   58  C38 UNL     1       6.206   5.421  -0.181  1.00  0.00           C  
HETATM   59  O21 UNL     1       6.691   6.713  -0.330  1.00  0.00           O  
HETATM   60  C39 UNL     1       6.357   4.701   0.974  1.00  0.00           C  
HETATM   61  O22 UNL     1       7.013   5.271   2.037  1.00  0.00           O  
HETATM   62  C40 UNL     1       5.855   3.404   1.085  1.00  0.00           C  
HETATM   63  H1  UNL     1       4.191  -1.236  -0.823  1.00  0.00           H  
HETATM   64  H2  UNL     1       3.021  -0.561  -1.996  1.00  0.00           H  
HETATM   65  H3  UNL     1       2.848  -0.417   1.067  1.00  0.00           H  
HETATM   66  H4  UNL     1       0.797  -0.568   1.654  1.00  0.00           H  
HETATM   67  H5  UNL     1       1.950   2.355   2.933  1.00  0.00           H  
HETATM   68  H6  UNL     1       0.037   3.750   3.171  1.00  0.00           H  
HETATM   69  H7  UNL     1      -1.920   5.041   3.322  1.00  0.00           H  
HETATM   70  H8  UNL     1      -6.467   1.897   0.999  1.00  0.00           H  
HETATM   71  H9  UNL     1      -7.779   1.474  -0.983  1.00  0.00           H  
HETATM   72  H10 UNL     1      -6.465   1.697  -4.389  1.00  0.00           H  
HETATM   73  H11 UNL     1      -4.305   2.308  -3.387  1.00  0.00           H  
HETATM   74  H12 UNL     1      -3.015   2.726  -1.372  1.00  0.00           H  
HETATM   75  H13 UNL     1      -3.369   0.233  -0.185  1.00  0.00           H  
HETATM   76  H14 UNL     1      -1.332  -1.568   0.495  1.00  0.00           H  
HETATM   77  H15 UNL     1      -3.253  -2.237  -3.975  1.00  0.00           H  
HETATM   78  H16 UNL     1      -4.244  -2.533  -6.106  1.00  0.00           H  
HETATM   79  H17 UNL     1      -0.487  -0.811  -8.408  1.00  0.00           H  
HETATM   80  H18 UNL     1       1.059  -0.218  -7.300  1.00  0.00           H  
HETATM   81  H19 UNL     1       0.637  -0.603  -3.729  1.00  0.00           H  
HETATM   82  H20 UNL     1       0.249  -3.221  -0.456  1.00  0.00           H  
HETATM   83  H21 UNL     1       0.275  -2.851   4.188  1.00  0.00           H  
HETATM   84  H22 UNL     1       0.336  -2.536   6.649  1.00  0.00           H  
HETATM   85  H23 UNL     1      -1.724  -6.711   7.371  1.00  0.00           H  
HETATM   86  H24 UNL     1      -2.217  -7.843   5.834  1.00  0.00           H  
HETATM   87  H25 UNL     1      -1.421  -6.462   2.636  1.00  0.00           H  
HETATM   88  H26 UNL     1       2.344  -2.511  -0.987  1.00  0.00           H  
HETATM   89  H27 UNL     1       3.546  -2.216   1.253  1.00  0.00           H  
HETATM   90  H28 UNL     1       4.546   3.157  -1.987  1.00  0.00           H  
HETATM   91  H29 UNL     1       4.897   5.136  -3.213  1.00  0.00           H  
HETATM   92  H30 UNL     1       7.177   7.194   0.393  1.00  0.00           H  
HETATM   93  H31 UNL     1       7.195   4.873   2.928  1.00  0.00           H  
HETATM   94  H32 UNL     1       5.977   2.837   2.006  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   54
CONECT    3    4
CONECT    4    5   63   64
CONECT    5    6   52   65
CONECT    6    7
CONECT    7    8   26   66
CONECT    8    9    9   24
CONECT    9   10   11
CONECT   10   67
CONECT   11   12   12   68
CONECT   12   13   14
CONECT   13   69
CONECT   14   15   24   24
CONECT   15   16   16   17
CONECT   17   18   18   23
CONECT   18   19   70
CONECT   19   20   20   71
CONECT   20   21   22
CONECT   21   72
CONECT   22   23   23   73
CONECT   23   74
CONECT   24   25
CONECT   25   75
CONECT   26   27   39   76
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31   38
CONECT   31   32   77
CONECT   32   33   34   34
CONECT   33   78
CONECT   34   35   36
CONECT   35   79
CONECT   36   37   38   38
CONECT   37   80
CONECT   38   81
CONECT   39   40   52   82
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44   44   51
CONECT   44   45   83
CONECT   45   46   47   47
CONECT   46   84
CONECT   47   48   49
CONECT   48   85
CONECT   49   50   51   51
CONECT   50   86
CONECT   51   87
CONECT   52   53   88
CONECT   53   89
CONECT   54   55   55   62
CONECT   55   56   90
CONECT   56   57   58   58
CONECT   57   91
CONECT   58   59   60
CONECT   59   92
CONECT   60   61   62   62
CONECT   61   93
CONECT   62   94
END

HMDB0029630
     RDKit          3D
2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
    4.8103    0.8284    1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.4653    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    0.8533   -0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -0.4207   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.6617    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.2496   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.1377    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    1.0016    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    1.9398    2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    1.6941    2.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    3.0341    2.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    3.2797    2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    4.3988    2.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    2.3836    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    2.7024    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    3.3668    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    2.3529   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    1.9952    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211    1.7518   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    1.8614   -2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8874    1.6187   -3.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    2.2101   -2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    2.4511   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    1.2567    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    0.3600    0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -1.2530    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -1.1794   -1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -1.5464   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -2.0122   -1.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -1.4275   -3.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -1.8307   -4.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -1.7509   -5.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -2.1685   -6.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -1.2339   -6.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.1601   -7.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -0.8293   -5.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -0.3124   -6.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -0.9245   -4.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -2.4720    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -2.9258    1.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -4.1334    1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -4.8717    0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -4.6198    3.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -3.8276    4.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -4.2120    5.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -3.4393    6.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -5.4461    5.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -5.8346    7.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -6.2288    4.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -7.4594    4.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -5.8212    3.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -2.0993    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -2.7708    0.9658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    2.8278    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    3.5859   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    4.8647   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    5.5918   -2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    5.4208   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    6.7132   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    4.7010    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    5.2707    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    3.4037    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -1.2356   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.5605   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -0.4167    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -0.5682    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    2.3548    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    3.7502    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    5.0410    3.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674    1.8966    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7793    1.4741   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651    1.6970   -4.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    2.3082   -3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    2.7257   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.2332   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -1.5682    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -2.2372   -3.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -2.5329   -6.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -0.8106   -8.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -0.2177   -7.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.6034   -3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -3.2210   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -2.8510    4.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -2.5363    6.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -6.7108    7.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -7.8426    5.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -6.4621    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -2.5111   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -2.2156    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456    3.1569   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    5.1359   -3.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    7.1939    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    4.8729    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772    2.8367    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 14 24  2  0
 24 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 26 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 39 52  1  0
 52 53  1  0
  2 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  2  0
 52  5  1  0
 62 54  1  0
 24  8  1  0
 38 30  1  0
 51 43  1  0
 23 17  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  7 66  1  0
 10 67  1  0
 11 68  1  0
 13 69  1  0
 18 70  1  0
 19 71  1  0
 21 72  1  0
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 25 75  1  0
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 31 77  1  0
 33 78  1  0
 35 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 44 83  1  0
 46 84  1  0
 48 85  1  0
 50 86  1  0
 51 87  1  0
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 62 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₄₀H₃₂O₂₂

Average Molecular Weight

864.6689

Monoisotopic Molecular Weight

864.138522708

IUPAC Name

{3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

Traditional Name

{3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

92631-88-4

SMILES

OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2

InChI Key

VSDICXYKDIGSQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Benzophenone
Diphenylmethane
Galloyl ester
Aryl-phenylketone
Gallic acid or derivatives
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
C-glycosyl compound
P-hydroxybenzoic acid alkyl ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Pyrogallol derivative
Phloroglucinol derivative
Aryl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029630)
Cell membrane (HMDB: HMDB0029630)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029630)

Source

Endogenous

Endogenous (HMDB: HMDB0029630)

Plant

Plant (HMDB: HMDB0029630)

Exogenous

Food

Food (HMDB: HMDB0029630)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029630)

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
Water Solubility	0.51 g/L	ALOGPS
logP	3.4	ALOGPS
logP	5.51	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.38	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	388.42 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	204.97 m³·mol⁻¹	ChemAxon
Polarizability	82.14 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
DeepCCS	[M+H]+	282.225	30932474
DeepCCS	[M-H]-	280.501	30932474
DeepCCS	[M-2H]-	314.535	30932474
DeepCCS	[M+Na]+	288.554	30932474
AllCCS	[M+H]+	274.0	32859911
AllCCS	[M+H-H2O]+	274.0	32859911
AllCCS	[M+NH4]+	274.0	32859911
AllCCS	[M+Na]+	274.0	32859911
AllCCS	[M-H]-	279.6	32859911
AllCCS	[M+Na-2H]-	283.5	32859911
AllCCS	[M+HCOO]-	287.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.2 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5114 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2670.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	137.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	104.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	96.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	994.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	735.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	876.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	946.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	500.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2252.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	574.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	533.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	243.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	772.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C=C2)=C1O	10208.1	Standard polar	33892256
2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C=C2)=C1O	6248.0	Standard non polar	33892256
2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C=C2)=C1O	8206.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 10V, Positive-QTOF	splash10-00kb-0600028290-5b3e2461cecf252acb9c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 20V, Positive-QTOF	splash10-0uka-0900016240-8dcae046fbe41fc54ebf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 40V, Positive-QTOF	splash10-0uk9-0920112110-1ce7bd7328e49deca345	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 10V, Negative-QTOF	splash10-03xr-0900002250-2536c700b7c366c752bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 20V, Negative-QTOF	splash10-014i-0910111000-5286190907df66302e42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 40V, Negative-QTOF	splash10-014i-0900000000-06c9ad3112b9068b1970	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 10V, Negative-QTOF	splash10-03di-0400001090-63bc86ea8f3ce9acfc6c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 20V, Negative-QTOF	splash10-0002-0910005060-d4f4f4a0c091e10cd291	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 40V, Negative-QTOF	splash10-0ar3-0900012360-a4795391456623ac9630	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 10V, Positive-QTOF	splash10-0002-0500117290-b537fbf841911f31afb9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 20V, Positive-QTOF	splash10-0002-0500049170-c9c31ce91614ffe717a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside 40V, Positive-QTOF	splash10-0q29-2900111240-291573a6a7321e389e5d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB000800

KNApSAcK ID

Not Available

Chemspider ID

35013074

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750891

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

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

Showing metabocard for 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside (HMDB0029630)

MOL for HMDB0029630 (2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside)

3D MOL for HMDB0029630 (2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside)

3D SDF for HMDB0029630 (2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside)

3D-SDF for HMDB0029630 (2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside)

PDB for HMDB0029630 (2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside)

3D PDB for HMDB0029630 (2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside)

SMILES for HMDB0029630 (2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside)

INCHI for HMDB0029630 (2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside)

Structure for HMDB0029630 (2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside)

3D Structure for HMDB0029630 (2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra