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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:27:16 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036322

Secondary Accession Numbers

HMDB36322

Metabolite Identification

Common Name

(7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside

Description

(7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside has been detected, but not quantified in, alcoholic beverages. This could make (7Z,7'r,8'r)-e-viniferin 3',5'-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside.

Structure

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


  Mrv0541 05061309042D          

 56 62  0  0  0  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    5.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    6.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    7.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    6.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    7.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    6.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    3.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    5.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    4.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121    4.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  2  0  0  0  0
 18  3  1  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 20  4  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22  7  2  0  0  0  0
 22  8  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  2  0  0  0  0
 25 12  1  0  0  0  0
 25 15  2  0  0  0  0
 26 13  2  0  0  0  0
 26 15  1  0  0  0  0
 27 14  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 20  1  0  0  0  0
 30 27  2  0  0  0  0
 31 21  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 19  1  0  0  0  0
 38 31  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 16  1  0  0  0  0
 42 17  1  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 32  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 25  1  0  0  0  0
 52 39  1  0  0  0  0
 53 26  1  0  0  0  0
 53 40  1  0  0  0  0
 54 27  1  0  0  0  0
 54 38  1  0  0  0  0
 55 28  1  0  0  0  0
 55 39  1  0  0  0  0
 56 29  1  0  0  0  0
 56 40  1  0  0  0  0
M  END

HMDB0036322
     RDKit          3D
(7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside
 98104  0  0  0  0  0  0  0  0999 V2000
   -4.5414   -3.6441   -2.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272   -4.6071   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -4.3979   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -4.5320   -1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -4.0320   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -2.7559    0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.5521   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -0.3839    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.8550    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    1.9638    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    3.2933    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    3.9564   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    5.2686   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    5.8672   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    5.8231   -1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    6.1031    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    7.1650    0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    5.3856    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    5.8100    2.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    3.9012    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    3.3867    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.8781   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -0.2857   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.1922   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.7789   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -0.8514    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -0.4050    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.1465    2.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    0.4545    3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.4333    4.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    0.8497    5.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    1.3131    4.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676    1.7420    5.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    1.3564    3.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.9228    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -1.5106    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -2.0759    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721   -2.7280    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -2.0078   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -1.3634   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.1709   -2.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.9036   -2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.1102   -3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    0.9672   -4.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.7286   -5.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.4013   -5.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    2.1538   -6.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.3203   -5.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -0.4338   -4.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -1.4822   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -4.9835    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -5.5649    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -6.0418    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -6.7440    1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -5.3199    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607   -6.2119    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -3.5002   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336   -4.3596   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -5.6159   -2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -3.3202   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -4.1160   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.4323    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    3.4570    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    5.2302   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    6.9301   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    5.2638   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1726    5.2078   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    6.5879    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    7.7247    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    5.7031    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    5.6465    3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    3.5052    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    2.7123    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    1.8460   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    0.8944   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.5385    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    0.4301    3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.0662    5.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    0.8213    6.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    1.0985    5.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369    1.7215    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    1.0403    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -1.6600    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455   -2.2189    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -2.4499   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -1.8314   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    1.1961   -3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.5648   -5.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    1.9243   -7.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.0612   -5.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.2860   -4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.3740   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -4.4855    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -6.3182    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -6.7329   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -6.3184    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653   -4.6818    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971   -5.7694    0.3566 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
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 56 98  1  0
M  END


  Mrv0541 05061309042D          

 56 62  0  0  0  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  2  0  0  0  0
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 10  6  2  0  0  0  0
 18  1  1  0  0  0  0
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 19  5  2  0  0  0  0
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 31 30  1  0  0  0  0
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 34 32  1  0  0  0  0
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 38 19  1  0  0  0  0
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 43 22  1  0  0  0  0
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 45 24  1  0  0  0  0
 46 32  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 25  1  0  0  0  0
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 53 26  1  0  0  0  0
 53 40  1  0  0  0  0
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 55 28  1  0  0  0  0
 55 39  1  0  0  0  0
 56 29  1  0  0  0  0
 56 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036322

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=C2C(\C=C/C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1-

> <INCHI_KEY>
RPVPDEHWWUFGBW-RJRFIUFISA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.7519

> <EXACT_MASS>
778.247285296

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
78.32451477827092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.4243582833333337

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.471731824111709

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.994582539190858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345701192

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
194.32830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036322
     RDKit          3D
(7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside
 98104  0  0  0  0  0  0  0  0999 V2000
   -4.5414   -3.6441   -2.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272   -4.6071   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -4.3979   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -4.5320   -1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -4.0320   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -2.7559    0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.5521   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -0.3839    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.8550    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    1.9638    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    3.2933    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    3.9564   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    5.2686   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    5.8672   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    5.8231   -1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    6.1031    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    7.1650    0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    5.3856    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    5.8100    2.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    3.9012    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    3.3867    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.8781   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -0.2857   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.1922   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.7789   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -0.8514    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -0.4050    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.1465    2.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    0.4545    3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.4333    4.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    0.8497    5.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    1.3131    4.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676    1.7420    5.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    1.3564    3.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.9228    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -1.5106    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -2.0759    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721   -2.7280    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -2.0078   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -1.3634   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.1709   -2.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.9036   -2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.1102   -3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    0.9672   -4.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.7286   -5.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.4013   -5.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    2.1538   -6.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.3203   -5.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -0.4338   -4.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -1.4822   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -4.9835    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -5.5649    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -6.0418    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -6.7440    1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -5.3199    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607   -6.2119    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -3.5002   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336   -4.3596   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -5.6159   -2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -3.3202   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -4.1160   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.4323    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    3.4570    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    5.2302   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    6.9301   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4456    6.5879    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    7.7247    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    5.7031    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    5.6465    3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    3.5052    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    2.7123    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    1.8460   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    0.8944   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.5385    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    0.4301    3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.0662    5.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    0.8213    6.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    1.0985    5.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369    1.7215    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    1.0403    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -1.6600    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455   -2.2189    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -2.4499   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -1.8314   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    1.1961   -3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.5648   -5.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    1.9243   -7.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.0612   -5.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.2860   -4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.3740   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -4.4855    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -6.3182    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -6.7329   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -6.3184    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653   -4.6818    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971   -5.7694    0.3566 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
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  9 22  2  0
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 56 98  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.455   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.340   3.801   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.877   4.625   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.895   6.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.446  11.211   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.797  11.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.864   5.265   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.401   6.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.563   9.659   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.973  10.483   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.070   9.979   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.004  11.628   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.100   8.835   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.510  11.308   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.624   7.370   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.986   9.843   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.118   7.050   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.956   8.699   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.582  12.235   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.541  13.203   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.789   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.743   0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.546  11.444   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.528  13.093   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.607   9.155   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.541  12.452   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.655   6.226   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.492   9.523   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.642   5.585   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.431   7.234   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.088   8.195   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.449   9.019   0.000  0.00  0.00           O+0
CONECT    1    4   18                                                       
CONECT    2    7   18                                                       
CONECT    3    8   18                                                       
CONECT    4    1   20                                                       
CONECT    5    9   19                                                       
CONECT    6   10   19                                                       
CONECT    7    2   22                                                       
CONECT    8    3   22                                                       
CONECT    9    5   23                                                       
CONECT   10    6   23                                                       
CONECT   11   20   24                                                       
CONECT   12   21   25                                                       
CONECT   13   21   26                                                       
CONECT   14   24   27                                                       
CONECT   15   25   26                                                       
CONECT   16   28   41                                                       
CONECT   17   29   42                                                       
CONECT   18    1    2    3                                                  
CONECT   19    5    6   38                                                  
CONECT   20    4   11   30                                                  
CONECT   21   12   13   31                                                  
CONECT   22    7    8   43                                                  
CONECT   23    9   10   44                                                  
CONECT   24   11   14   45                                                  
CONECT   25   12   15   52                                                  
CONECT   26   13   15   53                                                  
CONECT   27   14   30   54                                                  
CONECT   28   16   32   55                                                  
CONECT   29   17   33   56                                                  
CONECT   30   20   27   31                                                  
CONECT   31   21   30   38                                                  
CONECT   32   28   34   46                                                  
CONECT   33   29   35   47                                                  
CONECT   34   32   36   48                                                  
CONECT   35   33   37   49                                                  
CONECT   36   34   39   50                                                  
CONECT   37   35   40   51                                                  
CONECT   38   19   31   54                                                  
CONECT   39   36   52   55                                                  
CONECT   40   37   53   56                                                  
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   37                                                            
CONECT   52   25   39                                                       
CONECT   53   26   40                                                       
CONECT   54   27   38                                                       
CONECT   55   28   39                                                       
CONECT   56   29   40                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

COMPND    HMDB0036322
HETATM    1  O1  UNL     1      -4.541  -3.644  -2.988  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.827  -4.607  -2.014  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.848  -4.398  -0.877  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.541  -4.532  -1.263  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.729  -4.032  -0.225  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.171  -2.756   0.061  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.543  -1.552  -0.060  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.163  -0.384   0.303  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.549   0.855   0.190  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.271   1.964   0.586  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.870   3.293   0.561  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.766   3.956  -0.317  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.354   5.269  -0.525  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.289   5.867  -1.555  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.589   5.823  -1.053  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.434   6.103   0.718  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.518   7.165   0.550  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.060   5.386   1.965  1.00  0.00           C  
HETATM   19  O8  UNL     1      -0.823   5.810   2.481  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.107   3.901   1.915  1.00  0.00           C  
HETATM   21  O9  UNL     1      -3.310   3.387   2.394  1.00  0.00           O  
HETATM   22  C13 UNL     1      -0.266   0.878  -0.309  1.00  0.00           C  
HETATM   23  C14 UNL     1       0.410  -0.286  -0.695  1.00  0.00           C  
HETATM   24  C15 UNL     1       1.771  -0.192  -1.247  1.00  0.00           C  
HETATM   25  C16 UNL     1       2.861  -0.779  -0.463  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.177  -0.851   0.890  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.251  -0.405   1.856  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.528   0.146   2.998  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.818   0.455   3.528  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.013   0.433   4.891  1.00  0.00           C  
HETATM   31  C22 UNL     1       5.167   0.850   5.501  1.00  0.00           C  
HETATM   32  C23 UNL     1       6.180   1.313   4.694  1.00  0.00           C  
HETATM   33  O10 UNL     1       7.368   1.742   5.302  1.00  0.00           O  
HETATM   34  C24 UNL     1       6.039   1.356   3.341  1.00  0.00           C  
HETATM   35  C25 UNL     1       4.843   0.923   2.754  1.00  0.00           C  
HETATM   36  C26 UNL     1       4.355  -1.511   1.233  1.00  0.00           C  
HETATM   37  C27 UNL     1       5.199  -2.076   0.312  1.00  0.00           C  
HETATM   38  O11 UNL     1       6.372  -2.728   0.679  1.00  0.00           O  
HETATM   39  C28 UNL     1       4.897  -2.008  -1.018  1.00  0.00           C  
HETATM   40  C29 UNL     1       3.738  -1.363  -1.377  1.00  0.00           C  
HETATM   41  O12 UNL     1       3.229  -1.171  -2.674  1.00  0.00           O  
HETATM   42  C30 UNL     1       1.848  -0.904  -2.573  1.00  0.00           C  
HETATM   43  C31 UNL     1       1.405  -0.110  -3.704  1.00  0.00           C  
HETATM   44  C32 UNL     1       2.125   0.967  -4.161  1.00  0.00           C  
HETATM   45  C33 UNL     1       1.708   1.729  -5.229  1.00  0.00           C  
HETATM   46  C34 UNL     1       0.518   1.401  -5.873  1.00  0.00           C  
HETATM   47  O13 UNL     1       0.069   2.154  -6.959  1.00  0.00           O  
HETATM   48  C35 UNL     1      -0.221   0.320  -5.428  1.00  0.00           C  
HETATM   49  C36 UNL     1       0.229  -0.434  -4.341  1.00  0.00           C  
HETATM   50  C37 UNL     1      -0.261  -1.482  -0.555  1.00  0.00           C  
HETATM   51  C38 UNL     1      -1.811  -4.984   0.943  1.00  0.00           C  
HETATM   52  O14 UNL     1      -0.569  -5.565   1.232  1.00  0.00           O  
HETATM   53  C39 UNL     1      -2.843  -6.042   0.623  1.00  0.00           C  
HETATM   54  O15 UNL     1      -3.072  -6.744   1.820  1.00  0.00           O  
HETATM   55  C40 UNL     1      -4.125  -5.320   0.276  1.00  0.00           C  
HETATM   56  O16 UNL     1      -5.161  -6.212   0.004  1.00  0.00           O  
HETATM   57  H1  UNL     1      -3.574  -3.500  -3.110  1.00  0.00           H  
HETATM   58  H2  UNL     1      -5.834  -4.360  -1.617  1.00  0.00           H  
HETATM   59  H3  UNL     1      -4.772  -5.616  -2.445  1.00  0.00           H  
HETATM   60  H4  UNL     1      -3.989  -3.320  -0.573  1.00  0.00           H  
HETATM   61  H5  UNL     1      -0.696  -4.116  -0.619  1.00  0.00           H  
HETATM   62  H6  UNL     1      -3.164  -0.432   0.690  1.00  0.00           H  
HETATM   63  H7  UNL     1      -0.830   3.457   0.199  1.00  0.00           H  
HETATM   64  H8  UNL     1      -1.339   5.230  -0.965  1.00  0.00           H  
HETATM   65  H9  UNL     1      -3.040   6.930  -1.760  1.00  0.00           H  
HETATM   66  H10 UNL     1      -3.288   5.264  -2.499  1.00  0.00           H  
HETATM   67  H11 UNL     1      -5.173   5.208  -1.580  1.00  0.00           H  
HETATM   68  H12 UNL     1      -3.446   6.588   0.773  1.00  0.00           H  
HETATM   69  H13 UNL     1      -1.632   7.725   1.362  1.00  0.00           H  
HETATM   70  H14 UNL     1      -2.809   5.703   2.752  1.00  0.00           H  
HETATM   71  H15 UNL     1      -0.818   5.646   3.478  1.00  0.00           H  
HETATM   72  H16 UNL     1      -1.317   3.505   2.613  1.00  0.00           H  
HETATM   73  H17 UNL     1      -3.716   2.712   1.827  1.00  0.00           H  
HETATM   74  H18 UNL     1       0.231   1.846  -0.403  1.00  0.00           H  
HETATM   75  H19 UNL     1       2.046   0.894  -1.359  1.00  0.00           H  
HETATM   76  H20 UNL     1       1.186  -0.538   1.649  1.00  0.00           H  
HETATM   77  H21 UNL     1       1.653   0.430   3.675  1.00  0.00           H  
HETATM   78  H22 UNL     1       3.217   0.066   5.564  1.00  0.00           H  
HETATM   79  H23 UNL     1       5.292   0.821   6.567  1.00  0.00           H  
HETATM   80  H24 UNL     1       8.135   1.098   5.471  1.00  0.00           H  
HETATM   81  H25 UNL     1       6.837   1.721   2.707  1.00  0.00           H  
HETATM   82  H26 UNL     1       4.804   1.040   1.666  1.00  0.00           H  
HETATM   83  H27 UNL     1       4.654  -1.660   2.287  1.00  0.00           H  
HETATM   84  H28 UNL     1       7.246  -2.219   0.755  1.00  0.00           H  
HETATM   85  H29 UNL     1       5.554  -2.450  -1.766  1.00  0.00           H  
HETATM   86  H30 UNL     1       1.245  -1.831  -2.510  1.00  0.00           H  
HETATM   87  H31 UNL     1       3.042   1.196  -3.642  1.00  0.00           H  
HETATM   88  H32 UNL     1       2.308   2.565  -5.550  1.00  0.00           H  
HETATM   89  H33 UNL     1      -0.780   1.924  -7.421  1.00  0.00           H  
HETATM   90  H34 UNL     1      -1.141   0.061  -5.921  1.00  0.00           H  
HETATM   91  H35 UNL     1      -0.368  -1.286  -4.002  1.00  0.00           H  
HETATM   92  H36 UNL     1       0.273  -2.374  -0.850  1.00  0.00           H  
HETATM   93  H37 UNL     1      -2.143  -4.485   1.879  1.00  0.00           H  
HETATM   94  H38 UNL     1      -0.685  -6.318   1.863  1.00  0.00           H  
HETATM   95  H39 UNL     1      -2.514  -6.733  -0.179  1.00  0.00           H  
HETATM   96  H40 UNL     1      -3.777  -6.318   2.356  1.00  0.00           H  
HETATM   97  H41 UNL     1      -4.365  -4.682   1.165  1.00  0.00           H  
HETATM   98  H42 UNL     1      -5.997  -5.769   0.357  1.00  0.00           H  
CONECT    1    2   57
CONECT    2    3   58   59
CONECT    3    4   55   60
CONECT    4    5
CONECT    5    6   51   61
CONECT    6    7
CONECT    7    8    8   50
CONECT    8    9   62
CONECT    9   10   22   22
CONECT   10   11
CONECT   11   12   20   63
CONECT   12   13
CONECT   13   14   16   64
CONECT   14   15   65   66
CONECT   15   67
CONECT   16   17   18   68
CONECT   17   69
CONECT   18   19   20   70
CONECT   19   71
CONECT   20   21   72
CONECT   21   73
CONECT   22   23   74
CONECT   23   24   50   50
CONECT   24   25   42   75
CONECT   25   26   40   40
CONECT   26   27   36   36
CONECT   27   28   28   76
CONECT   28   29   77
CONECT   29   30   30   35
CONECT   30   31   78
CONECT   31   32   32   79
CONECT   32   33   34
CONECT   33   80
CONECT   34   35   35   81
CONECT   35   82
CONECT   36   37   83
CONECT   37   38   39   39
CONECT   38   84
CONECT   39   40   85
CONECT   40   41
CONECT   41   42
CONECT   42   43   86
CONECT   43   44   44   49
CONECT   44   45   87
CONECT   45   46   46   88
CONECT   46   47   48
CONECT   47   89
CONECT   48   49   49   90
CONECT   49   91
CONECT   50   92
CONECT   51   52   53   93
CONECT   52   94
CONECT   53   54   55   95
CONECT   54   96
CONECT   55   56   97
CONECT   56   98
END

HMDB0036322
     RDKit          3D
(7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside
 98104  0  0  0  0  0  0  0  0999 V2000
   -4.5414   -3.6441   -2.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272   -4.6071   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -4.3979   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -4.5320   -1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -4.0320   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -2.7559    0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.5521   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -0.3839    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.8550    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    1.9638    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    3.2933    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    3.9564   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    5.2686   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    5.8672   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    5.8231   -1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    6.1031    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    7.1650    0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    5.3856    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    5.8100    2.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    3.9012    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    3.3867    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.8781   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -0.2857   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.1922   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.7789   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -0.8514    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -0.4050    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.1465    2.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    0.4545    3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.4333    4.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    0.8497    5.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    1.3131    4.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676    1.7420    5.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    1.3564    3.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.9228    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -1.5106    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -2.0759    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721   -2.7280    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -2.0078   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -1.3634   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.1709   -2.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.9036   -2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.1102   -3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    0.9672   -4.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.7286   -5.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    1.4013   -5.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    2.1538   -6.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.3203   -5.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -0.4338   -4.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -1.4822   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -4.9835    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -5.5649    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -6.0418    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -6.7440    1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -5.3199    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607   -6.2119    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -3.5002   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336   -4.3596   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -5.6159   -2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -3.3202   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -4.1160   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.4323    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    3.4570    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    5.2302   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    6.9301   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    5.2638   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1726    5.2078   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    6.5879    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    7.7247    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    5.7031    2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    5.6465    3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    3.5052    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    2.7123    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    1.8460   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    0.8944   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.5385    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    0.4301    3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.0662    5.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    0.8213    6.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    1.0985    5.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369    1.7215    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    1.0403    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -1.6600    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455   -2.2189    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -2.4499   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -1.8314   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    1.1961   -3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.5648   -5.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    1.9243   -7.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.0612   -5.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -1.2860   -4.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.3740   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -4.4855    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -6.3182    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -6.7329   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -6.3184    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653   -4.6818    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971   -5.7694    0.3566 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
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 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 26 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
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 41 42  1  0
 42 43  1  0
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 46 47  1  0
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 48 49  2  0
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  5 51  1  0
 51 52  1  0
 51 53  1  0
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  2 58  1  0
  2 59  1  0
  3 60  1  0
  5 61  1  0
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 48 90  1  0
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 50 92  1  0
 51 93  1  0
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 53 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₆

Average Molecular Weight

778.7519

Monoisotopic Molecular Weight

778.247285296

IUPAC Name

2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=C2C(\C=C/C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1-

InChI Key

RPVPDEHWWUFGBW-RJRFIUFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Stilbene glycoside
1-phenylcoumaran
Phenolic glycoside
Stilbene
O-glycosyl compound
Glycosyl compound
Coumaran
Styrene
Phenoxy compound
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036322)
Cytoplasm (HMDB: HMDB0036322)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036322)

Source

Exogenous

Exogenous (HMDB: HMDB0036322)

Food

Food (HMDB: HMDB0036322)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0036322)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036322)

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	0.15 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.42	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.33 m³·mol⁻¹	ChemAxon
Polarizability	78.32 Å³	ChemAxon
Number of Rings	7	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]+	258.245	30932474
DeepCCS	[M-H]-	256.42	30932474
DeepCCS	[M-2H]-	290.214	30932474
DeepCCS	[M+Na]+	263.989	30932474
AllCCS	[M+H]+	267.4	32859911
AllCCS	[M+H-H2O]+	267.1	32859911
AllCCS	[M+NH4]+	267.6	32859911
AllCCS	[M+Na]+	267.7	32859911
AllCCS	[M-H]-	255.6	32859911
AllCCS	[M+Na-2H]-	259.7	32859911
AllCCS	[M+HCOO]-	264.3	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.	4.07 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7489 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.59 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	128.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2023.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	188.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	186.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	129.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	495.3 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	486.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	627.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	896.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	562.7 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	1315.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	344.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	340.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	263.0 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	27.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside	OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=C2C(\C=C/C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O	7872.2	Standard polar	33892256
(7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside	OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=C2C(\C=C/C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O	6433.1	Standard non polar	33892256
(7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside	OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=C2C(\C=C/C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O	7371.9	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 - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside GC-MS (TBDMS_1_7) - 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 - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 10V, Positive-QTOF	splash10-02vj-0200368900-4c6258e4094171424e17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 20V, Positive-QTOF	splash10-0hg2-0210964000-6360df95f61b79e64b89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 40V, Positive-QTOF	splash10-0gw1-1280941000-851544393bba519aadb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 10V, Negative-QTOF	splash10-004i-1200114900-ae91362a20c0ce352478	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 20V, Negative-QTOF	splash10-014j-3501589500-f2119851c655392b2c83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 40V, Negative-QTOF	splash10-0udj-4200912000-dc6718dc1fd5767c95f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 10V, Negative-QTOF	splash10-0uxr-0000924300-a75af49468208acda68e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 20V, Negative-QTOF	splash10-0udi-2000912100-0121c619491014f6bdde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 40V, Negative-QTOF	splash10-0udi-3100911100-9c349cf227c6a1108c1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 10V, Positive-QTOF	splash10-02vj-0100028900-2c7835e87cc011622a73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 20V, Positive-QTOF	splash10-0a4i-1100008900-8963a2a9a61e6721e79b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 40V, Positive-QTOF	splash10-0a4i-9300005800-14fdc9cbe5d9d3d42978	2021-09-23	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

FDB015193

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751959

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 (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside (HMDB0036322)

MOL for HMDB0036322 ((7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside)

3D MOL for HMDB0036322 ((7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside)

3D SDF for HMDB0036322 ((7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside)

3D-SDF for HMDB0036322 ((7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside)

PDB for HMDB0036322 ((7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside)

3D PDB for HMDB0036322 ((7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside)

SMILES for HMDB0036322 ((7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside)

INCHI for HMDB0036322 ((7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside)

Structure for HMDB0036322 ((7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside)

3D Structure for HMDB0036322 ((7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra