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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:17:08 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0038008

Secondary Accession Numbers

HMDB38008

Metabolite Identification

Common Name

Malvidin 3-(6-acetylglucoside)

Description

Malvidin 3-(6-acetylglucoside) belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Malvidin 3-(6-acetylglucoside) is found, on average, in the highest concentration within a few different foods, such as lowbush blueberries (Vaccinium angustifolium), common grapes (Vitis vinifera), and summer grapes (Vitis aestivalis) and in a lower concentration in grape wine and highbush blueberries (Vaccinium corymbosum). Malvidin 3-(6-acetylglucoside) has also been detected, but not quantified in, several different foods, such as alcoholic beverages, canada blueberries (Vaccinium myrtilloides), fruits, and rubus (blackberry, raspberry). This could make malvidin 3-(6-acetylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Malvidin 3-(6-acetylglucoside).

Structure

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

Malvidin 3-O-(6"-acetyl-glucoside)
  Mrv1652309231719042D          

 38 41  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 O   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
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    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    0.0000    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
   -1.4289    0.0000    0.0000 O   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    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   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
   -4.2868    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   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
    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 O   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   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 14 38  1  0  0  0  0
M  CHG  1  13   1
M  END

HMDB0038008
     RDKit          3D
Malvidin 3-(6-acetylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.2989   -3.9341   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -4.0148   -1.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -2.8679   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.6651   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -0.5236   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.7743   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    1.8013   -0.0674 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.6224    2.9986    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    4.0172    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    5.2945    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    6.3147    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    5.5021    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    4.5165    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    4.7276    1.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    3.2561    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    2.2440    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053    0.9841    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -0.0101    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.0094    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -0.3430   -0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    0.2138   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017   -0.4765   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -1.8347   -0.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -2.7490   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -4.1815   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716   -2.3160   -2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.3103    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.6462    1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.5790    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.1112    3.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.9555    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -0.8441    2.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -0.5838   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -1.7328   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -1.7581   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -0.5534   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -2.8599   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -4.0695   -1.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -4.9248   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -3.5122    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -3.2493   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -1.6778   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784    3.8325    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768    6.8547   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    6.5026    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    5.6469    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    2.4723    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    0.9892    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.2661   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.3122   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634   -0.0214   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144   -4.7465   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -4.5074   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -4.2885    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    0.0279    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    2.2660    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -1.4883    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.6270    3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -2.0016    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -1.2940    3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.3228   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -0.1663   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    0.2120   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6842   -0.6278   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -4.0712   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 37  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 38 65  1  0
M  CHG  1   7   1
M  END

Malvidin 3-O-(6"-acetyl-glucoside)
  Mrv1652309231719042D          

 38 41  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 O   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
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    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    0.0000    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
   -1.4289    0.0000    0.0000 O   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    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   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
   -4.2868    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   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
    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 O   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   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 14 38  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
HMDB0038008

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1

> <INCHI_KEY>
WGYWEDJQQFKGID-UHFFFAOYSA-O

> <FORMULA>
C25H27O13

> <MOLECULAR_WEIGHT>
535.4741

> <EXACT_MASS>
535.14516595

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.69428760286134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.5950999999999991

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.421262434170628

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382928000074674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

> <JCHEM_POLAR_SURFACE_AREA>
197.73999999999995

> <JCHEM_REFRACTIVITY>
136.35449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038008
     RDKit          3D
Malvidin 3-(6-acetylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.2989   -3.9341   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -4.0148   -1.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -2.8679   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.6651   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -0.5236   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.7743   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    1.8013   -0.0674 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.6224    2.9986    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    4.0172    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    5.2945    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    6.3147    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    5.5021    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    4.5165    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    4.7276    1.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    3.2561    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    2.2440    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053    0.9841    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -0.0101    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.0094    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -0.3430   -0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    0.2138   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017   -0.4765   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -1.8347   -0.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -2.7490   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -4.1815   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716   -2.3160   -2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.3103    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.6462    1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.5790    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.1112    3.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.9555    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -0.8441    2.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -0.5838   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -1.7328   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -1.7581   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -0.5534   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -2.8599   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -4.0695   -1.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -4.9248   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -3.5122    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -3.2493   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -1.6778   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784    3.8325    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768    6.8547   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    6.5026    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    5.6469    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    2.4723    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    0.9892    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.2661   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.3122   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634   -0.0214   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144   -4.7465   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -4.5074   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -4.2885    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    0.0279    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    2.2660    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -1.4883    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.6270    3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -2.0016    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -1.2940    3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.3228   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -0.1663   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    0.2120   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6842   -0.6278   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -4.0712   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 37  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 38 65  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Malvidin 3-O-(6"-acetyl-glucoside)                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-17         0                                  
HETATM    1  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+1
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   19   32                                                  
CONECT   32   31                                                            
CONECT   33   15   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   14                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0038008
HETATM    1  C1  UNL     1      -0.299  -3.934  -0.936  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.667  -4.015  -1.288  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.445  -2.868  -1.175  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.889  -1.665  -0.725  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.592  -0.524  -0.595  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.116   0.774  -0.140  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.943   1.801  -0.067  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -2.622   2.999   0.324  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.550   4.017   0.371  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.236   5.294   0.782  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.194   6.315   0.821  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.924   5.502   1.150  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.963   4.516   1.120  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.355   4.728   1.491  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.323   3.256   0.703  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.374   2.244   0.664  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.805   0.984   0.229  1.00  0.00           C  
HETATM   18  O5  UNL     1       0.117  -0.010   0.188  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.429   0.009   0.507  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.295  -0.343  -0.540  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.520   0.214  -0.293  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.602  -0.477  -1.134  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.612  -1.835  -0.778  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.482  -2.749  -1.357  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.494  -4.181  -0.982  1.00  0.00           C  
HETATM   26  O8  UNL     1       6.272  -2.316  -2.223  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.922   0.310   1.128  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.893   1.646   1.592  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.189  -0.579   2.071  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.053   0.111   3.297  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.811  -0.956   1.631  1.00  0.00           C  
HETATM   32  O11 UNL     1       0.857  -0.844   2.639  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.959  -0.584  -0.941  1.00  0.00           C  
HETATM   34  C23 UNL     1      -4.561  -1.733  -1.388  1.00  0.00           C  
HETATM   35  O12 UNL     1      -5.930  -1.758  -1.726  1.00  0.00           O  
HETATM   36  C24 UNL     1      -6.661  -0.553  -1.586  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.782  -2.860  -1.496  1.00  0.00           C  
HETATM   38  O13 UNL     1      -4.329  -4.070  -1.945  1.00  0.00           O  
HETATM   39  H1  UNL     1       0.187  -4.925  -0.950  1.00  0.00           H  
HETATM   40  H2  UNL     1      -0.144  -3.512   0.077  1.00  0.00           H  
HETATM   41  H3  UNL     1       0.223  -3.249  -1.664  1.00  0.00           H  
HETATM   42  H4  UNL     1      -0.851  -1.678  -0.477  1.00  0.00           H  
HETATM   43  H5  UNL     1      -4.578   3.833   0.076  1.00  0.00           H  
HETATM   44  H6  UNL     1      -4.277   6.855  -0.040  1.00  0.00           H  
HETATM   45  H7  UNL     1      -1.641   6.503   1.481  1.00  0.00           H  
HETATM   46  H8  UNL     1       0.643   5.647   1.802  1.00  0.00           H  
HETATM   47  H9  UNL     1       0.634   2.472   0.964  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.776   0.989   0.853  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.486   1.266  -0.706  1.00  0.00           H  
HETATM   50  H12 UNL     1       4.406  -0.312  -2.212  1.00  0.00           H  
HETATM   51  H13 UNL     1       5.563  -0.021  -0.824  1.00  0.00           H  
HETATM   52  H14 UNL     1       6.014  -4.747  -1.770  1.00  0.00           H  
HETATM   53  H15 UNL     1       4.446  -4.507  -0.819  1.00  0.00           H  
HETATM   54  H16 UNL     1       6.004  -4.288   0.001  1.00  0.00           H  
HETATM   55  H17 UNL     1       5.015   0.028   1.195  1.00  0.00           H  
HETATM   56  H18 UNL     1       3.926   2.266   0.821  1.00  0.00           H  
HETATM   57  H19 UNL     1       3.802  -1.488   2.339  1.00  0.00           H  
HETATM   58  H20 UNL     1       3.907   0.627   3.445  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.833  -2.002   1.281  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.129  -1.294   3.465  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.555   0.323  -0.847  1.00  0.00           H  
HETATM   62  H24 UNL     1      -6.587  -0.166  -0.542  1.00  0.00           H  
HETATM   63  H25 UNL     1      -6.118   0.212  -2.212  1.00  0.00           H  
HETATM   64  H26 UNL     1      -7.684  -0.628  -1.949  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.298  -4.071  -2.180  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   42
CONECT    5    6   33   33
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   43
CONECT   10   11   12   12
CONECT   11   44
CONECT   12   13   45
CONECT   13   14   15   15
CONECT   14   46
CONECT   15   16
CONECT   16   17   17   47
CONECT   17   18
CONECT   18   19
CONECT   19   20   31   48
CONECT   20   21
CONECT   21   22   27   49
CONECT   22   23   50   51
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   52   53   54
CONECT   27   28   29   55
CONECT   28   56
CONECT   29   30   31   57
CONECT   30   58
CONECT   31   32   59
CONECT   32   60
CONECT   33   34   61
CONECT   34   35   37   37
CONECT   35   36
CONECT   36   62   63   64
CONECT   37   38
CONECT   38   65
END

HMDB0038008
     RDKit          3D
Malvidin 3-(6-acetylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.2989   -3.9341   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -4.0148   -1.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -2.8679   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.6651   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -0.5236   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    0.7743   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    1.8013   -0.0674 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.6224    2.9986    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    4.0172    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    5.2945    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    6.3147    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    5.5021    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    4.5165    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    4.7276    1.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    3.2561    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    2.2440    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053    0.9841    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -0.0101    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.0094    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -0.3430   -0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    0.2138   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017   -0.4765   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -1.8347   -0.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -2.7490   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -4.1815   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716   -2.3160   -2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.3103    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.6462    1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.5790    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.1112    3.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.9555    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -0.8441    2.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -0.5838   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -1.7328   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -1.7581   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -0.5534   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -2.8599   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -4.0695   -1.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -4.9248   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -3.5122    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -3.2493   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -1.6778   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784    3.8325    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768    6.8547   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    6.5026    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    5.6469    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    2.4723    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    0.9892    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.2661   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.3122   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634   -0.0214   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144   -4.7465   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -4.5074   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -4.2885    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    0.0279    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    2.2660    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -1.4883    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.6270    3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -2.0016    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -1.2940    3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.3228   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -0.1663   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    0.2120   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6842   -0.6278   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -4.0712   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 37  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
 38 65  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Malvidin 3-(6''-acetyl-glucoside)	HMDB
Malvidin 3-(6''-acetylglucoside)	HMDB
Malvidin 3-(6-acetyl-glucoside)	HMDB

Chemical Formula

C₂₅H₂₇O₁₃

Average Molecular Weight

535.4741

Monoisotopic Molecular Weight

535.14516595

IUPAC Name

3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium

Traditional Name

3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium

CAS Registry Number

101072-66-6

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1

InChI Key

WGYWEDJQQFKGID-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
O-glycosyl compound
Glycosyl compound
Dimethoxybenzene
1-benzopyran
Benzopyran
Methoxyphenol
M-dimethoxybenzene
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Polyol
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.25 g/L	ALOGPS
logP	2.01	ALOGPS
logP	0.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.35 m³·mol⁻¹	ChemAxon
Polarizability	51.69 Å³	ChemAxon
Number of Rings	4	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]+	212.169	30932474
DeepCCS	[M-H]-	209.774	30932474
DeepCCS	[M-2H]-	242.658	30932474
DeepCCS	[M+Na]+	218.082	30932474
AllCCS	[M+H]+	221.3	32859911
AllCCS	[M+H-H2O]+	219.4	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.4	32859911
AllCCS	[M-H]-	221.3	32859911
AllCCS	[M+Na-2H]-	222.7	32859911
AllCCS	[M+HCOO]-	224.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-(6-acetylglucoside)	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2	6983.9	Standard polar	33892256
Malvidin 3-(6-acetylglucoside)	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2	4495.3	Standard non polar	33892256
Malvidin 3-(6-acetylglucoside)	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2	4846.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-(6-acetylglucoside),1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4487.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4507.9	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4480.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4525.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O	4486.5	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O	4492.4	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4272.8	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4248.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4237.5	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4365.9	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4293.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4289.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O	4247.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4256.4	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4331.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4303.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4347.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4279.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4272.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4351.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4402.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4109.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4255.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4154.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4181.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4216.5	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4160.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4200.4	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4311.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4159.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4185.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4169.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4174.5	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4148.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4142.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4187.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4145.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4107.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4163.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4243.8	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4297.8	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4075.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4239.4	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4113.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4140.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4170.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4150.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4106.8	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4083.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4074.5	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4135.9	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4169.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4140.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4103.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4137.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),4TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4108.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),5TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4078.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),5TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4091.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),5TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4071.8	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),5TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4143.4	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),5TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4112.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),5TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4101.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4765.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	4782.2	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4751.5	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4799.4	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O	4722.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O	4740.8	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4796.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4755.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4729.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4810.8	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4788.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4767.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O	4786.4	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4766.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4800.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4775.4	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4820.8	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	4773.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	4751.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4789.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4844.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4879.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4896.9	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	4895.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4872.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4913.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4852.9	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4893.7	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4938.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4898.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4880.4	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4863.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4879.8	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4888.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4864.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4885.3	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4846.6	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4830.0	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(C)=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4854.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4872.1	Semi standard non polar	33892256
Malvidin 3-(6-acetylglucoside),3TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4928.7	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 - Malvidin 3-(6-acetylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-9411530000-fb312406a9ece120e4de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-08fr-5410019000-c5e5e237324ed88efc3e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-acetylglucoside) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	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 - Malvidin 3-(6-acetylglucoside) 10V, Positive-QTOF	splash10-000i-1000090000-e857ea85883f56032fb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-acetylglucoside) 20V, Positive-QTOF	splash10-000i-2000090000-4d09d4f291a00897ddcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-acetylglucoside) 40V, Positive-QTOF	splash10-06tp-9402000000-c3927eefc5edeb0dab37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-acetylglucoside) 10V, Negative-QTOF	splash10-0a59-9110070000-73b868f29b034349ac19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-acetylglucoside) 20V, Negative-QTOF	splash10-0a4i-9000010000-47d6e068a08c0d3f577c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-acetylglucoside) 40V, Negative-QTOF	splash10-0a4i-9000000000-bb500531150240ef3866	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-acetylglucoside) 10V, Positive-QTOF	splash10-03ei-0006890000-220deb208bc8abd6f080	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-acetylglucoside) 20V, Positive-QTOF	splash10-001i-1109620000-d2176e4106a44b009337	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-acetylglucoside) 40V, Positive-QTOF	splash10-00lr-1109100000-49e5f233fccc2dd4fc7b	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

FooDB ID

FDB017209

KNApSAcK ID

C00006901

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

74977116

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Malvidin 3-(6-acetylglucoside) → Malvidin 3-galactoside	details

Showing metabocard for Malvidin 3-(6-acetylglucoside) (HMDB0038008)

MOL for HMDB0038008 (Malvidin 3-(6-acetylglucoside))

3D MOL for HMDB0038008 (Malvidin 3-(6-acetylglucoside))

3D SDF for HMDB0038008 (Malvidin 3-(6-acetylglucoside))

3D-SDF for HMDB0038008 (Malvidin 3-(6-acetylglucoside))

PDB for HMDB0038008 (Malvidin 3-(6-acetylglucoside))

3D PDB for HMDB0038008 (Malvidin 3-(6-acetylglucoside))

SMILES for HMDB0038008 (Malvidin 3-(6-acetylglucoside))

INCHI for HMDB0038008 (Malvidin 3-(6-acetylglucoside))

Structure for HMDB0038008 (Malvidin 3-(6-acetylglucoside))

3D Structure for HMDB0038008 (Malvidin 3-(6-acetylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions