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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:54 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031968

Secondary Accession Numbers

HMDB31968

Metabolite Identification

Common Name

Malvidin 3-glucoside-4-vinylphenol

Description

Malvidin 3-glucoside-4-vinylphenol belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Malvidin 3-glucoside-4-vinylphenol is found, on average, in the highest concentration within grape wine. Malvidin 3-glucoside-4-vinylphenol has also been detected, but not quantified in, alcoholic beverages and common grapes (Vitis vinifera). This could make malvidin 3-glucoside-4-vinylphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Malvidin 3-glucoside-4-vinylphenol.

Structure

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

Pigment A
  Mrv1652309241723052D          

 44 49  0  0  1  0            999 V2000
    0.0000    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   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  3  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   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
    1.4289   -2.4749    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
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -2.1936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2046   -2.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -3.5914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5017   -4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -4.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -3.7629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1123   -4.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2163   -3.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -2.3652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 16 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 14 44  1  0  0  0  0
M  CHG  1  13   1
M  END

HMDB0031968
     RDKit          3D
Malvidin 3-glucoside-4-vinylphenol
 73 78  0  0  0  0  0  0  0  0999 V2000
    4.1594    1.7080    2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    0.8090    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -0.2592    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.5033    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -1.5455    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.8448    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -3.0954   -0.2398 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.5468   -3.5550   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -4.8740   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -5.2883   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -6.6003   -1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -4.4356   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -3.1410   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -2.6951    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -1.4046    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -0.9607    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.3393    0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    1.4251   -0.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4667    1.8046   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    2.8069   -1.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8494    2.8412   -2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    3.8300   -3.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    4.1143   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3951    4.9423   -1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    3.8615    0.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2559    3.8449    1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.6359    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5040    2.9792   -0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -0.4950    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.9528    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.0677    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -0.5988    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307    0.1778    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047    1.4794    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1401    2.2165    1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293    1.9760    1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    1.2182    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -2.2663    0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -2.3542   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -2.1567   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -2.9607   -1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -4.0620   -2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -1.0874    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -0.8257    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.2226    3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    1.9949    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    2.6599    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.1703    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -5.4996   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -6.8306   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -4.7751   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    1.0099   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    2.6098   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    3.0507   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    1.8310   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    4.1690   -3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    4.6941   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    5.8113   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    4.7225    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    3.0826    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.5111    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    2.2824   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.4764    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -1.6348    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258   -0.2726    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5685    2.7431    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    3.0189    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    1.6685    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -3.1858   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -3.6652   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -4.7521   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -4.6642   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -1.4288   -0.4963 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 30 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43 44  1  0
 43  3  1  0
 16  6  1  0
 27 18  1  0
 37 31  1  0
 14  8  1  0
 38 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 18 52  1  6
 20 53  1  6
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  1
 26 60  1  0
 27 61  1  1
 28 62  1  0
 29 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  1  0
 42 70  1  0
 42 71  1  0
 42 72  1  0
 44 73  1  0
M  CHG  1   7   1
M  END

Pigment A
  Mrv1652309241723052D          

 44 49  0  0  1  0            999 V2000
    0.0000    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   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  3  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   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
    1.4289   -2.4749    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
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -2.1936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2046   -2.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -3.5914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5017   -4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -4.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -3.7629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1123   -4.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2163   -3.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -2.3652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 16 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 14 44  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
HMDB0031968

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/p+1/t23-,26-,27+,28-,31+/m1/s1

> <INCHI_KEY>
QVDUZUIZMDYJSK-BGXVWEPQSA-O

> <FORMULA>
C31H29O13

> <MOLECULAR_WEIGHT>
609.5542

> <EXACT_MASS>
609.160816014

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
61.10639556216701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
1.272699999999998

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.778807072869656

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721608543185573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

> <JCHEM_POLAR_SURFACE_AREA>
200.89999999999998

> <JCHEM_REFRACTIVITY>
162.75200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031968
     RDKit          3D
Malvidin 3-glucoside-4-vinylphenol
 73 78  0  0  0  0  0  0  0  0999 V2000
    4.1594    1.7080    2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    0.8090    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -0.2592    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.5033    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -1.5455    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.8448    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -3.0954   -0.2398 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.5468   -3.5550   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -4.8740   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -5.2883   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -6.6003   -1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -4.4356   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -3.1410   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -2.6951    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -1.4046    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -0.9607    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.3393    0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    1.4251   -0.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4667    1.8046   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    2.8069   -1.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8494    2.8412   -2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    3.8300   -3.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    4.1143   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3951    4.9423   -1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    3.8615    0.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2559    3.8449    1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.6359    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5040    2.9792   -0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -0.4950    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.9528    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.0677    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -0.5988    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307    0.1778    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047    1.4794    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1401    2.2165    1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293    1.9760    1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    1.2182    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -2.2663    0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -2.3542   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -2.1567   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -2.9607   -1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -4.0620   -2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -1.0874    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -0.8257    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.2226    3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    1.9949    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    2.6599    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.1703    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -5.4996   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -6.8306   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -4.7751   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    1.0099   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    2.6098   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    3.0507   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    1.8310   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    4.1690   -3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    4.6941   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    5.8113   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    4.7225    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    3.0826    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.5111    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    2.2824   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.4764    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -1.6348    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258   -0.2726    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5685    2.7431    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    3.0189    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    1.6685    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -3.1858   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -3.6652   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -4.7521   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -4.6642   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -1.4288   -0.4963 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 30 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43 44  1  0
 43  3  1  0
 16  6  1  0
 27 18  1  0
 37 31  1  0
 14  8  1  0
 38 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 18 52  1  6
 20 53  1  6
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  1
 26 60  1  0
 27 61  1  1
 28 62  1  0
 29 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  1  0
 42 70  1  0
 42 71  1  0
 42 72  1  0
 44 73  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Pigment A                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+1
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.173  -2.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.648  -4.095   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.382  -5.239   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.094  -6.704   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.937  -7.848   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.461  -9.313   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.600  -7.024   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.076  -8.489   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.631  -5.880   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.137  -6.200   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.155  -4.415   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.185  -3.271   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335   0.000   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   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   18   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   16   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   14                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0031968
HETATM    1  C1  UNL     1       4.159   1.708   2.233  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.937   0.809   1.465  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.364  -0.259   0.790  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.979  -0.503   0.836  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.414  -1.546   0.177  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.989  -1.845   0.146  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.656  -3.095  -0.240  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -0.547  -3.555  -0.323  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.791  -4.874  -0.735  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.088  -5.288  -0.798  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.322  -6.600  -1.208  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.111  -4.436  -0.466  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.887  -3.141  -0.061  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.572  -2.695   0.010  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.315  -1.405   0.410  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.018  -0.961   0.477  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.280   0.339   0.856  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.218   1.425  -0.066  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.467   1.805  -0.476  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.478   2.807  -1.413  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.849   2.841  -2.063  1.00  0.00           C  
HETATM   22  O6  UNL     1       2.945   3.830  -3.024  1.00  0.00           O  
HETATM   23  C17 UNL     1       1.144   4.114  -0.738  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.395   4.942  -1.604  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.407   3.862   0.540  1.00  0.00           C  
HETATM   26  O8  UNL     1       1.256   3.845   1.622  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.489   2.636   0.463  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.504   2.979  -0.458  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.403  -0.495   0.766  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.637  -0.953   0.688  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.756  -0.068   1.037  1.00  0.00           C  
HETATM   32  C23 UNL     1      -6.040  -0.599   0.939  1.00  0.00           C  
HETATM   33  C24 UNL     1      -7.131   0.178   1.251  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.005   1.479   1.663  1.00  0.00           C  
HETATM   35  O10 UNL     1      -8.140   2.217   1.965  1.00  0.00           O  
HETATM   36  C26 UNL     1      -5.729   1.976   1.752  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.597   1.218   1.443  1.00  0.00           C  
HETATM   38  O11 UNL     1      -3.891  -2.266   0.278  1.00  0.00           O  
HETATM   39  C28 UNL     1       3.311  -2.354  -0.545  1.00  0.00           C  
HETATM   40  C29 UNL     1       4.648  -2.157  -0.616  1.00  0.00           C  
HETATM   41  O12 UNL     1       5.525  -2.961  -1.331  1.00  0.00           O  
HETATM   42  C30 UNL     1       4.935  -4.062  -2.027  1.00  0.00           C  
HETATM   43  C31 UNL     1       5.197  -1.087   0.064  1.00  0.00           C  
HETATM   44  O13 UNL     1       6.560  -0.826   0.034  1.00  0.00           O  
HETATM   45  H1  UNL     1       3.804   1.223   3.149  1.00  0.00           H  
HETATM   46  H2  UNL     1       3.284   1.995   1.585  1.00  0.00           H  
HETATM   47  H3  UNL     1       4.695   2.660   2.421  1.00  0.00           H  
HETATM   48  H4  UNL     1       2.389   0.170   1.445  1.00  0.00           H  
HETATM   49  H5  UNL     1       0.057  -5.500  -0.984  1.00  0.00           H  
HETATM   50  H6  UNL     1      -2.458  -6.831  -2.200  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.140  -4.775  -0.519  1.00  0.00           H  
HETATM   52  H8  UNL     1      -0.301   1.010  -0.981  1.00  0.00           H  
HETATM   53  H9  UNL     1       0.706   2.610  -2.207  1.00  0.00           H  
HETATM   54  H10 UNL     1       3.608   3.051  -1.286  1.00  0.00           H  
HETATM   55  H11 UNL     1       3.047   1.831  -2.477  1.00  0.00           H  
HETATM   56  H12 UNL     1       2.059   4.169  -3.334  1.00  0.00           H  
HETATM   57  H13 UNL     1       2.080   4.694  -0.523  1.00  0.00           H  
HETATM   58  H14 UNL     1       0.258   5.811  -1.194  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.294   4.723   0.676  1.00  0.00           H  
HETATM   60  H16 UNL     1       1.073   3.083   2.203  1.00  0.00           H  
HETATM   61  H17 UNL     1      -0.947   2.511   1.453  1.00  0.00           H  
HETATM   62  H18 UNL     1      -2.179   2.282  -0.494  1.00  0.00           H  
HETATM   63  H19 UNL     1      -2.133   0.476   1.075  1.00  0.00           H  
HETATM   64  H20 UNL     1      -6.151  -1.635   0.611  1.00  0.00           H  
HETATM   65  H21 UNL     1      -8.126  -0.273   1.161  1.00  0.00           H  
HETATM   66  H22 UNL     1      -8.569   2.743   1.198  1.00  0.00           H  
HETATM   67  H23 UNL     1      -5.609   3.019   2.081  1.00  0.00           H  
HETATM   68  H24 UNL     1      -3.618   1.669   1.533  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.886  -3.186  -1.074  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.239  -3.665  -2.790  1.00  0.00           H  
HETATM   71  H27 UNL     1       5.689  -4.752  -2.421  1.00  0.00           H  
HETATM   72  H28 UNL     1       4.293  -4.664  -1.321  1.00  0.00           H  
HETATM   73  H29 UNL     1       7.180  -1.429  -0.496  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6   39   39
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   49
CONECT   10   11   12   12
CONECT   11   50
CONECT   12   13   51
CONECT   13   14   14   38
CONECT   14   15
CONECT   15   16   16   29
CONECT   16   17
CONECT   17   18
CONECT   18   19   27   52
CONECT   19   20
CONECT   20   21   23   53
CONECT   21   22   54   55
CONECT   22   56
CONECT   23   24   25   57
CONECT   24   58
CONECT   25   26   27   59
CONECT   26   60
CONECT   27   28   61
CONECT   28   62
CONECT   29   30   30   63
CONECT   30   31   38
CONECT   31   32   32   37
CONECT   32   33   64
CONECT   33   34   34   65
CONECT   34   35   36
CONECT   35   66
CONECT   36   37   37   67
CONECT   37   68
CONECT   39   40   69
CONECT   40   41   43   43
CONECT   41   42
CONECT   42   70   71   72
CONECT   43   44
CONECT   44   73
END

HMDB0031968
     RDKit          3D
Malvidin 3-glucoside-4-vinylphenol
 73 78  0  0  0  0  0  0  0  0999 V2000
    4.1594    1.7080    2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    0.8090    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -0.2592    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.5033    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -1.5455    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.8448    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -3.0954   -0.2398 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.5468   -3.5550   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -4.8740   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -5.2883   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -6.6003   -1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -4.4356   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -3.1410   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -2.6951    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -1.4046    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -0.9607    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.3393    0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    1.4251   -0.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4667    1.8046   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    2.8069   -1.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8494    2.8412   -2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    3.8300   -3.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    4.1143   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3951    4.9423   -1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    3.8615    0.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2559    3.8449    1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.6359    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5040    2.9792   -0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -0.4950    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.9528    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560   -0.0677    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -0.5988    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307    0.1778    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047    1.4794    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1401    2.2165    1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293    1.9760    1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    1.2182    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -2.2663    0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -2.3542   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -2.1567   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -2.9607   -1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -4.0620   -2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -1.0874    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -0.8257    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.2226    3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    1.9949    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    2.6599    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    0.1703    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -5.4996   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -6.8306   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -4.7751   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    1.0099   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    2.6098   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    3.0507   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    1.8310   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    4.1690   -3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    4.6941   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    5.8113   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    4.7225    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    3.0826    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.5111    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    2.2824   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    0.4764    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -1.6348    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258   -0.2726    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5685    2.7431    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    3.0189    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    1.6685    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -3.1858   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -3.6652   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -4.7521   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -4.6642   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -1.4288   -0.4963 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 30 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43 44  1  0
 43  3  1  0
 16  6  1  0
 27 18  1  0
 37 31  1  0
 14  8  1  0
 38 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 18 52  1  6
 20 53  1  6
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  1
 26 60  1  0
 27 61  1  1
 28 62  1  0
 29 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  1  0
 42 70  1  0
 42 71  1  0
 42 72  1  0
 44 73  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Malvidin 3-O-glucoside 4-vinylphenol	HMDB
Pigment a	HMDB

Chemical Formula

C₃₁H₂₉O₁₃

Average Molecular Weight

609.5542

Monoisotopic Molecular Weight

609.160816014

IUPAC Name

11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

Traditional Name

CAS Registry Number

388089-39-2

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2

InChI Identifier

InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/p+1/t23-,26-,27+,28-,31+/m1/s1

InChI Key

QVDUZUIZMDYJSK-BGXVWEPQSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Proanthocyanidin
Anthocyanin
Anthocyanidin-3-o-glycoside
Flavonoid o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Dimethoxybenzene
1-benzopyran
M-dimethoxybenzene
Benzopyran
Methoxyphenol
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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: HMDB0031968)
Cell membrane (HMDB: HMDB0031968)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031968)

Source

Endogenous

Endogenous (HMDB: HMDB0031968)

Plant

Plant (HMDB: HMDB0031968)

Exogenous

Food

Food (HMDB: HMDB0031968)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fruit

Berry

Common grape (FooDB: FOOD00204)

Exogenous (HMDB: HMDB0031968)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	2.93	ALOGPS
logP	1.27	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	200.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.75 m³·mol⁻¹	ChemAxon
Polarizability	61.11 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.487	30932474
DeepCCS	[M-H]-	229.662	30932474
DeepCCS	[M-2H]-	263.657	30932474
DeepCCS	[M+Na]+	237.431	30932474
AllCCS	[M+H]+	238.5	32859911
AllCCS	[M+H-H2O]+	237.1	32859911
AllCCS	[M+NH4]+	239.8	32859911
AllCCS	[M+Na]+	240.2	32859911
AllCCS	[M-H]-	237.0	32859911
AllCCS	[M+Na-2H]-	238.9	32859911
AllCCS	[M+HCOO]-	241.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-glucoside-4-vinylphenol	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2	6780.4	Standard polar	33892256
Malvidin 3-glucoside-4-vinylphenol	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2	5332.2	Standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2	5913.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-glucoside-4-vinylphenol,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5458.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5466.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5466.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5477.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5489.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5526.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5519.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5282.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5285.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5286.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5254.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5249.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5268.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5268.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5255.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5281.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5273.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5269.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5249.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5285.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5338.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5252.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5259.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5269.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5284.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5263.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5279.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5257.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5112.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5093.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5103.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5100.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5116.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5092.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5109.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5126.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5087.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5113.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5140.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5094.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5134.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5143.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5136.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5130.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5102.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5123.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5089.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5093.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5148.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5125.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5085.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5089.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5100.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5105.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5153.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5108.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5157.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5102.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5181.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5130.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5100.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5127.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5124.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5030.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5047.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5025.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5038.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5038.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5023.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5013.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5026.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5018.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4996.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5005.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4999.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5010.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5000.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5003.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5030.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	4990.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5014.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5027.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5042.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5016.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5022.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5016.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5007.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	4995.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5017.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5022.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5009.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O	5035.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5051.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4989.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	4990.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5038.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5004.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,4TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C	5044.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5704.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5715.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5693.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5707.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5713.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O	5747.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,1TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5743.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5749.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5743.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O	5754.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5748.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5712.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5728.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O	5749.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5754.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5743.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O	5757.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5756.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5707.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O	5758.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O	5823.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5710.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5716.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5717.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O4)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5744.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5748.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5733.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylphenol,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C(C2=CC=C(O)C=C2)O4)=CC(OC)=C1O	5716.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-9300080000-22cf15a97266f89c2379	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (1 TMS) - 70eV, Positive	splash10-0c00-9200018000-3053735797f43e5447eb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylphenol GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	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-glucoside-4-vinylphenol 10V, Positive-QTOF	splash10-03di-0100009000-801f36a3a56a8b97162d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylphenol 20V, Positive-QTOF	splash10-02ta-2400049000-b0aa469f9a38e691cd25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylphenol 40V, Positive-QTOF	splash10-0002-9710200000-992992465bc73e4fbe14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylphenol 10V, Negative-QTOF	splash10-0a4i-2300009000-f3d89ac07104ef32e7a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylphenol 20V, Negative-QTOF	splash10-0bt9-6800009000-b9c1a62bb92d192249e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylphenol 40V, Negative-QTOF	splash10-052f-9200000000-57c3846255b7b9e7a1bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylphenol 10V, Positive-QTOF	splash10-0002-0000933000-6345ed787bf21c394ab3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylphenol 20V, Positive-QTOF	splash10-0002-0000910000-fa59503587828c2e626a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylphenol 40V, Positive-QTOF	splash10-0002-4300910000-0f6c707b37e30e47e8d1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

FDB008660

KNApSAcK ID

C00011187

Chemspider ID

30776925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

de Villiers A, Vanhoenacker G, Majek P, Sandra P: Determination of anthocyanins in wine by direct injection liquid chromatography-diode array detection-mass spectrometry and classification of wines using discriminant analysis. J Chromatogr A. 2004 Oct 29;1054(1-2):195-204. [PubMed:15553144 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Malvidin 3-glucoside-4-vinylphenol (HMDB0031968)

MOL for HMDB0031968 (Malvidin 3-glucoside-4-vinylphenol)

3D MOL for HMDB0031968 (Malvidin 3-glucoside-4-vinylphenol)

3D SDF for HMDB0031968 (Malvidin 3-glucoside-4-vinylphenol)

3D-SDF for HMDB0031968 (Malvidin 3-glucoside-4-vinylphenol)

PDB for HMDB0031968 (Malvidin 3-glucoside-4-vinylphenol)

3D PDB for HMDB0031968 (Malvidin 3-glucoside-4-vinylphenol)

SMILES for HMDB0031968 (Malvidin 3-glucoside-4-vinylphenol)

INCHI for HMDB0031968 (Malvidin 3-glucoside-4-vinylphenol)

Structure for HMDB0031968 (Malvidin 3-glucoside-4-vinylphenol)

3D Structure for HMDB0031968 (Malvidin 3-glucoside-4-vinylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra