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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:17:25 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038012

Secondary Accession Numbers

HMDB38012

Metabolite Identification

Common Name

Malvidin 3-(6-coumaroylglucoside)

Description

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

Structure

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

Malvidin 3-O-(6"-p-coumaroyl-glucoside)
  Mrv1652309231719082D          

 46 50  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
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    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
   -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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 14 46  1  0  0  0  0
M  CHG  1  13   1
M  END

HMDB0038012
     RDKit          3D
Malvidin 3-(6-coumaroylglucoside)
 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.1266    1.5632   -4.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    1.8884   -4.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592    1.7620   -2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    1.3143   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    1.2005   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    0.7189    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.7376    1.7686 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.2049    0.3487    2.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.3978    4.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.0148    5.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    0.0562    6.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.5012    4.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -0.5627    3.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -1.0540    3.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -0.1447    2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.2008    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.2395    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.1830   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -0.2746   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.2444   -2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -1.7077   -3.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -2.7573   -2.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.3858   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.2808   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -4.4378   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -2.9312   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -1.7412    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -1.3909    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -2.2133    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438   -1.8156    3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.5092    3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852   -0.0562    4.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    0.3232    3.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -0.0803    2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.6077   -4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.0263   -5.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.4119   -3.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -0.0285   -2.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    0.8645   -2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.9129   -2.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    1.5707    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359    2.0177   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1782    2.3740   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4285    2.2811    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    2.1088   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7283    2.5648   -2.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    1.7650   -4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    2.1648   -5.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    0.4688   -4.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.0617   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816    0.7788    4.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.9070    6.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.8237    5.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.1732    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -0.5739    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.7755   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -2.2576   -4.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -3.1377   -3.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -3.6344   -2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -3.6729    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -1.0191   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -3.2190    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -2.4485    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132   -0.0831    5.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    1.3416    3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    0.6453    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -0.9850   -4.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.8294   -5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    1.3563   -3.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    0.7867   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    1.3046   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    2.5168   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    1.4862    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2859    2.9522    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5954    2.6079    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    1.2317    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    2.6734   -3.9349 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  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 17  6  1  0
 39 19  1  0
 15  8  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 44 74  1  0
 44 75  1  0
 44 76  1  0
 46 77  1  0
M  CHG  1   7   1
M  END

Malvidin 3-O-(6"-p-coumaroyl-glucoside)
  Mrv1652309231719082D          

 46 50  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
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    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
   -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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 14 46  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
HMDB0038012

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1

> <INCHI_KEY>
HXQOVGDXCHFLOP-UHFFFAOYSA-O

> <FORMULA>
C32H31O14

> <MOLECULAR_WEIGHT>
639.5801

> <EXACT_MASS>
639.1713807

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
63.34310770933713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.579699999999998

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.417129902050682

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3825093427252355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

> <JCHEM_POLAR_SURFACE_AREA>
217.97

> <JCHEM_REFRACTIVITY>
168.75159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038012
     RDKit          3D
Malvidin 3-(6-coumaroylglucoside)
 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.1266    1.5632   -4.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    1.8884   -4.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592    1.7620   -2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    1.3143   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    1.2005   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    0.7189    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.7376    1.7686 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.2049    0.3487    2.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.3978    4.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.0148    5.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    0.0562    6.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.5012    4.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -0.5627    3.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -1.0540    3.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -0.1447    2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.2008    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.2395    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.1830   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -0.2746   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.2444   -2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -1.7077   -3.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -2.7573   -2.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.3858   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.2808   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -4.4378   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -2.9312   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -1.7412    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -1.3909    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -2.2133    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438   -1.8156    3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.5092    3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852   -0.0562    4.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    0.3232    3.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -0.0803    2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.6077   -4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.0263   -5.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.4119   -3.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -0.0285   -2.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    0.8645   -2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.9129   -2.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    1.5707    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359    2.0177   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1782    2.3740   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4285    2.2811    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    2.1088   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7283    2.5648   -2.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    1.7650   -4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    2.1648   -5.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    0.4688   -4.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.0617   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816    0.7788    4.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.9070    6.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.8237    5.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.1732    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -0.5739    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.7755   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -2.2576   -4.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -3.1377   -3.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -3.6344   -2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -3.6729    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -1.0191   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -3.2190    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -2.4485    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132   -0.0831    5.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    1.3416    3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    0.6453    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -0.9850   -4.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.8294   -5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    1.3563   -3.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    0.7867   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    1.3046   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    2.5168   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    1.4862    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2859    2.9522    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5954    2.6079    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    1.2317    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    2.6734   -3.9349 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  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 17  6  1  0
 39 19  1  0
 15  8  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 44 74  1  0
 44 75  1  0
 44 76  1  0
 46 77  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 23-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Malvidin 3-O-(6"-p-coumaroyl-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      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002  15.400   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   46  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   46                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   21   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   19   40                                                  
CONECT   40   39                                                            
CONECT   41   15   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   14                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0038012
HETATM    1  C1  UNL     1      -3.127   1.563  -4.667  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.317   1.888  -4.009  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.459   1.762  -2.655  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.461   1.314  -1.799  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.642   1.201  -0.445  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.644   0.719   0.492  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.957   0.738   1.769  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -2.205   0.349   2.748  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.604   0.398   4.068  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.810  -0.015   5.109  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.267   0.056   6.444  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.558  -0.501   4.844  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.124  -0.563   3.506  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.129  -1.054   3.278  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.932  -0.145   2.465  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.523  -0.201   1.176  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.397   0.240   0.171  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.001   0.183  -1.106  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.141  -0.275  -1.750  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.206  -1.244  -2.651  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.734  -1.708  -3.516  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.656  -2.757  -2.987  1.00  0.00           C  
HETATM   23  O7  UNL     1       2.437  -2.386  -1.894  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.309  -3.281  -1.315  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.373  -4.438  -1.796  1.00  0.00           O  
HETATM   26  C18 UNL     1       4.154  -2.931  -0.172  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.156  -1.741   0.399  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.994  -1.391   1.533  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.864  -2.213   2.165  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.644  -1.816   3.244  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.541  -0.509   3.716  1.00  0.00           C  
HETATM   32  O9  UNL     1       7.285  -0.056   4.781  1.00  0.00           O  
HETATM   33  C24 UNL     1       5.667   0.323   3.084  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.893  -0.080   2.010  1.00  0.00           C  
HETATM   35  C26 UNL     1       1.419  -0.608  -4.290  1.00  0.00           C  
HETATM   36  O10 UNL     1       0.454   0.026  -5.071  1.00  0.00           O  
HETATM   37  C27 UNL     1       1.947   0.412  -3.317  1.00  0.00           C  
HETATM   38  O11 UNL     1       3.142  -0.028  -2.693  1.00  0.00           O  
HETATM   39  C28 UNL     1       0.952   0.864  -2.296  1.00  0.00           C  
HETATM   40  O12 UNL     1       0.152   1.913  -2.746  1.00  0.00           O  
HETATM   41  C29 UNL     1      -4.911   1.571   0.014  1.00  0.00           C  
HETATM   42  C30 UNL     1      -5.936   2.018  -0.759  1.00  0.00           C  
HETATM   43  O13 UNL     1      -7.178   2.374  -0.263  1.00  0.00           O  
HETATM   44  C31 UNL     1      -7.428   2.281   1.120  1.00  0.00           C  
HETATM   45  C32 UNL     1      -5.686   2.109  -2.123  1.00  0.00           C  
HETATM   46  O14 UNL     1      -6.728   2.565  -2.925  1.00  0.00           O  
HETATM   47  H1  UNL     1      -2.236   1.765  -4.063  1.00  0.00           H  
HETATM   48  H2  UNL     1      -2.992   2.165  -5.601  1.00  0.00           H  
HETATM   49  H3  UNL     1      -3.154   0.469  -4.896  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.534   1.062  -2.242  1.00  0.00           H  
HETATM   51  H5  UNL     1      -3.582   0.779   4.284  1.00  0.00           H  
HETATM   52  H6  UNL     1      -2.094   0.907   6.988  1.00  0.00           H  
HETATM   53  H7  UNL     1       0.067  -0.824   5.647  1.00  0.00           H  
HETATM   54  H8  UNL     1       1.603  -1.173   2.410  1.00  0.00           H  
HETATM   55  H9  UNL     1       0.451  -0.574   0.915  1.00  0.00           H  
HETATM   56  H10 UNL     1       0.819  -0.775  -0.999  1.00  0.00           H  
HETATM   57  H11 UNL     1       0.125  -2.258  -4.323  1.00  0.00           H  
HETATM   58  H12 UNL     1       2.266  -3.138  -3.855  1.00  0.00           H  
HETATM   59  H13 UNL     1       1.025  -3.634  -2.709  1.00  0.00           H  
HETATM   60  H14 UNL     1       4.820  -3.673   0.241  1.00  0.00           H  
HETATM   61  H15 UNL     1       3.472  -1.019  -0.045  1.00  0.00           H  
HETATM   62  H16 UNL     1       5.971  -3.219   1.828  1.00  0.00           H  
HETATM   63  H17 UNL     1       7.338  -2.449   3.751  1.00  0.00           H  
HETATM   64  H18 UNL     1       7.013  -0.083   5.730  1.00  0.00           H  
HETATM   65  H19 UNL     1       5.593   1.342   3.461  1.00  0.00           H  
HETATM   66  H20 UNL     1       4.229   0.645   1.574  1.00  0.00           H  
HETATM   67  H21 UNL     1       2.252  -0.985  -4.909  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.893   0.829  -5.484  1.00  0.00           H  
HETATM   69  H23 UNL     1       2.232   1.356  -3.892  1.00  0.00           H  
HETATM   70  H24 UNL     1       3.643   0.787  -2.354  1.00  0.00           H  
HETATM   71  H25 UNL     1       1.505   1.305  -1.409  1.00  0.00           H  
HETATM   72  H26 UNL     1       0.607   2.517  -3.350  1.00  0.00           H  
HETATM   73  H27 UNL     1      -5.070   1.486   1.080  1.00  0.00           H  
HETATM   74  H28 UNL     1      -8.286   2.952   1.408  1.00  0.00           H  
HETATM   75  H29 UNL     1      -6.595   2.608   1.758  1.00  0.00           H  
HETATM   76  H30 UNL     1      -7.681   1.232   1.451  1.00  0.00           H  
HETATM   77  H31 UNL     1      -6.646   2.673  -3.935  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6   41   41
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   51
CONECT   10   11   12   12
CONECT   11   52
CONECT   12   13   53
CONECT   13   14   15   15
CONECT   14   54
CONECT   15   16
CONECT   16   17   17   55
CONECT   17   18
CONECT   18   19
CONECT   19   20   39   56
CONECT   20   21
CONECT   21   22   35   57
CONECT   22   23   58   59
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   60
CONECT   27   28   61
CONECT   28   29   29   34
CONECT   29   30   62
CONECT   30   31   31   63
CONECT   31   32   33
CONECT   32   64
CONECT   33   34   34   65
CONECT   34   66
CONECT   35   36   37   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   72
CONECT   41   42   73
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   74   75   76
CONECT   45   46
CONECT   46   77
END

HMDB0038012
     RDKit          3D
Malvidin 3-(6-coumaroylglucoside)
 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.1266    1.5632   -4.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    1.8884   -4.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592    1.7620   -2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    1.3143   -1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    1.2005   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    0.7189    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.7376    1.7686 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.2049    0.3487    2.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.3978    4.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.0148    5.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    0.0562    6.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.5012    4.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -0.5627    3.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -1.0540    3.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -0.1447    2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.2008    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.2395    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.1830   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -0.2746   -1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.2444   -2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -1.7077   -3.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -2.7573   -2.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.3858   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.2808   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -4.4378   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -2.9312   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -1.7412    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -1.3909    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -2.2133    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438   -1.8156    3.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.5092    3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852   -0.0562    4.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    0.3232    3.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -0.0803    2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.6077   -4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.0263   -5.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.4119   -3.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -0.0285   -2.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    0.8645   -2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.9129   -2.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    1.5707    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359    2.0177   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1782    2.3740   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4285    2.2811    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    2.1088   -2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7283    2.5648   -2.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    1.7650   -4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    2.1648   -5.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    0.4688   -4.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.0617   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816    0.7788    4.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.9070    6.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -0.8237    5.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.1732    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513   -0.5739    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.7755   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -2.2576   -4.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -3.1377   -3.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -3.6344   -2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -3.6729    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -1.0191   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -3.2190    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -2.4485    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132   -0.0831    5.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    1.3416    3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    0.6453    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -0.9850   -4.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.8294   -5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    1.3563   -3.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    0.7867   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    1.3046   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    2.5168   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    1.4862    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2859    2.9522    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5954    2.6079    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    1.2317    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6458    2.6734   -3.9349 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
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 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  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45  3  1  0
 17  6  1  0
 39 19  1  0
 15  8  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 16 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 44 74  1  0
 44 75  1  0
 44 76  1  0
 46 77  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₃₁O₁₄

Average Molecular Weight

639.5801

Monoisotopic Molecular Weight

639.1713807

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

34693-53-3

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1

InChI Key

HXQOVGDXCHFLOP-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038012)
Cell membrane (HMDB: HMDB0038012)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038012)

Source

Exogenous

Exogenous (HMDB: HMDB0038012)

Food

Food (HMDB: HMDB0038012)

Fruit

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Common grape (FooDB: FOOD00204)
Highbush blueberry (FooDB: FOOD00191)
Summer grape (FooDB: FOOD00227)

Fruits (FooDB: FOOD00871)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0038012)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038012)

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	0.03 g/L	ALOGPS
logP	3.41	ALOGPS
logP	3.58	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.75 m³·mol⁻¹	ChemAxon
Polarizability	63.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	237.694	30932474
DeepCCS	[M-H]-	235.869	30932474
DeepCCS	[M-2H]-	269.11	30932474
DeepCCS	[M+Na]+	243.3	30932474
AllCCS	[M+H]+	244.0	32859911
AllCCS	[M+H-H2O]+	242.9	32859911
AllCCS	[M+NH4]+	245.0	32859911
AllCCS	[M+Na]+	245.3	32859911
AllCCS	[M-H]-	238.0	32859911
AllCCS	[M+Na-2H]-	240.3	32859911
AllCCS	[M+HCOO]-	243.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-(6-coumaroylglucoside)	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C(O)=CC(O)=C2	8742.8	Standard polar	33892256
Malvidin 3-(6-coumaroylglucoside)	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C(O)=CC(O)=C2	5522.2	Standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside)	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C(O)=CC(O)=C2	6146.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-(6-coumaroylglucoside),1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5892.3	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	6012.4	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5958.8	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5945.5	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5966.8	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	5953.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	5980.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5690.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5684.3	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5748.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5688.6	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5666.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5729.1	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5784.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5656.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5635.1	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5744.0	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5710.3	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5668.5	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5689.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	5672.3	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5750.6	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5709.6	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5696.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5729.6	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	5739.5	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	5722.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5728.0	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5437.3	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5540.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5503.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5565.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5563.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5607.5	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5568.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	5461.8	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5500.0	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5454.8	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5516.5	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5509.0	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5475.3	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5433.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5493.6	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5531.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5578.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5539.4	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	5443.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5494.6	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5543.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5475.0	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5495.5	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5522.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5635.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	5396.3	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5505.4	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	5485.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	5461.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5455.4	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5512.8	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5480.5	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	5468.4	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	5428.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	5485.1	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	6169.8	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	6268.5	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	6237.6	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	6224.6	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	6251.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	6203.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),1TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	6232.1	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	6227.6	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	6251.3	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	6297.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	6254.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	6218.0	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	6266.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	6310.4	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	6224.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	6193.0	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	6290.8	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	6279.3	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	6189.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	6242.8	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #21	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(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	6223.7	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	6271.0	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	6217.4	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	6210.5	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	6245.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	6295.2	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C(O)C2O)=CC(OC)=C1O	6264.9	Semi standard non polar	33892256
Malvidin 3-(6-coumaroylglucoside),2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	6276.6	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-coumaroylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01w0-9476503000-76768fc76145105dadd9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-(6-coumaroylglucoside) GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	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-coumaroylglucoside) 10V, Positive-QTOF	splash10-0006-0000009000-1529ed333cd50bcf1741	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-coumaroylglucoside) 20V, Positive-QTOF	splash10-0005-0000009000-b13e71615c867fe01a66	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-coumaroylglucoside) 40V, Positive-QTOF	splash10-004j-1906006000-dc03ad30277d31293c79	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-coumaroylglucoside) 10V, Negative-QTOF	splash10-000i-0000009000-6bededbf765c77e8b5b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-coumaroylglucoside) 20V, Negative-QTOF	splash10-000i-1000009000-a5266829db42ad504af0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-coumaroylglucoside) 40V, Negative-QTOF	splash10-056r-9803012000-6f0c68fe01165f68beb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-coumaroylglucoside) 10V, Positive-QTOF	splash10-008j-0706209000-50b4d0349b7768543efa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-coumaroylglucoside) 20V, Positive-QTOF	splash10-001i-0219203000-dfef3423af25651076af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-(6-coumaroylglucoside) 40V, Positive-QTOF	splash10-014i-2914101000-c695f3ad838df28cdd6d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

FDB017217

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

74977117

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 Malvidin 3-(6-coumaroylglucoside) (HMDB0038012)

MOL for HMDB0038012 (Malvidin 3-(6-coumaroylglucoside))

3D MOL for HMDB0038012 (Malvidin 3-(6-coumaroylglucoside))

3D SDF for HMDB0038012 (Malvidin 3-(6-coumaroylglucoside))

3D-SDF for HMDB0038012 (Malvidin 3-(6-coumaroylglucoside))

PDB for HMDB0038012 (Malvidin 3-(6-coumaroylglucoside))

3D PDB for HMDB0038012 (Malvidin 3-(6-coumaroylglucoside))

SMILES for HMDB0038012 (Malvidin 3-(6-coumaroylglucoside))

INCHI for HMDB0038012 (Malvidin 3-(6-coumaroylglucoside))

Structure for HMDB0038012 (Malvidin 3-(6-coumaroylglucoside))

3D Structure for HMDB0038012 (Malvidin 3-(6-coumaroylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra