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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:31:02 UTC

Update Date

2022-03-07 02:56:25 UTC

HMDB ID

HMDB0039966

Secondary Accession Numbers

HMDB39966

Metabolite Identification

Common Name

Malvidin 3-glucoside-4-vinylguaiacol

Description

Malvidin 3-glucoside-4-vinylguaiacol 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''. Thus, malvidin 3-glucoside-4-vinylguaiacol is considered to be a flavonoid. Malvidin 3-glucoside-4-vinylguaiacol has been detected, but not quantified in, alcoholic beverages and common grapes (Vitis vinifera). This could make malvidin 3-glucoside-4-vinylguaiacol 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-vinylguaiacol.

Structure

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

  Mrv0541 02241210332D          

 46 51  0  0  0  0            999 V2000
   -7.8720    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    0.9809    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -1.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -2.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4431   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -4.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3009    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -5.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7766   -2.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6016   -1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0141   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -3.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -5.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  5  8  1  0  0  0  0
 13  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
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 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 28 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 35 42  1  1  0  0  0
 36 43  1  6  0  0  0
 37 44  1  1  0  0  0
 42 45  1  0  0  0  0
  9 40  1  0  0  0  0
 31 46  1  0  0  0  0
M  CHG  1   7   1
M  END

HMDB0039966
     RDKit          3D
Malvidin 3-glucoside-4-vinylguaiacol
 77 82  0  0  0  0  0  0  0  0999 V2000
    8.2434   -0.2188   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0033   -1.1543   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -1.2739    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -0.5027   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -0.6030    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    0.2375   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1705    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.0379   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.0256    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.1432    0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -1.1982    0.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3474   -1.4504    0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2901   -2.1211    1.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6148   -2.9534    0.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    1.8702   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    1.9656   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    2.5909   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    2.8097   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    3.4351   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    3.8739   -2.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488    2.3822    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    2.6083    0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    1.7626    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    1.3427    2.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    0.7091    3.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.5640    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    2.7093   -1.5572 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.4827    2.7672   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    3.6718   -3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    3.6945   -3.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    4.5887   -4.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    2.8744   -2.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.9920   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    1.9324   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.1475   -1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -1.5100    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -2.3102    1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124   -2.1870    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257   -2.9770    1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -0.4132   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050   -0.2865   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    0.8199   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.2174   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -0.4879    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.4360   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -2.8146   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -2.3108   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -2.8633    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -4.3878   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -4.2025    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6592   -3.8538    2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7988   -3.7372    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5540    4.8277   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522    4.0543   -3.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    3.0949   -3.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0119    4.3151   -3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    5.1988   -4.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590    2.9111   -3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -1.6530    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -3.0296    2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -3.6394    2.4271 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
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 25 28  2  0
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 30 33  2  0
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  5 43  2  0
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 42  6  1  0
 41  8  1  0
 20 11  1  0
 33 23  1  0
 41 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
 11 52  1  6
 13 53  1  6
 14 54  1  0
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 15 56  1  0
 16 57  1  1
 17 58  1  0
 18 59  1  1
 19 60  1  0
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 29 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 36 72  1  0
 38 73  1  0
 39 74  1  0
 43 75  1  0
 44 76  1  0
 46 77  1  0
M  CHG  1  34   1
M  END

  Mrv0541 02241210332D          

 46 51  0  0  0  0            999 V2000
   -7.8720    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1575   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    0.9809    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -1.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2997    3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -2.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -4.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3009    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -5.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7766   -2.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3641   -2.0981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7766   -1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6016   -1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0141   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -3.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -5.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  5  8  1  0  0  0  0
 13  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 28 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 35 42  1  1  0  0  0
 36 43  1  6  0  0  0
 37 44  1  1  0  0  0
 42 45  1  0  0  0  0
  9 40  1  0  0  0  0
 31 46  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0039966

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/p+1/t24-,27-,28+,29-,32+/m1/s1

> <INCHI_KEY>
QARRSDFIUQJIHX-QPZIMESWSA-O

> <FORMULA>
C32H31O14

> <MOLECULAR_WEIGHT>
639.5801

> <EXACT_MASS>
639.1713807

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
63.84612349553434

> <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-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
1.0199999999999971

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.831725477942189

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7219904738142127

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

> <JCHEM_POLAR_SURFACE_AREA>
210.12999999999997

> <JCHEM_REFRACTIVITY>
169.21520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039966
     RDKit          3D
Malvidin 3-glucoside-4-vinylguaiacol
 77 82  0  0  0  0  0  0  0  0999 V2000
    8.2434   -0.2188   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0033   -1.1543   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -1.2739    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -0.5027   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -0.6030    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    0.2375   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1705    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.0379   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.0256    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.1432    0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -1.1982    0.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3474   -1.4504    0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -2.7208    0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0230   -2.9692   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989   -4.2805   -0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -3.7336    1.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4230   -4.7712    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -3.0540    2.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0338   -2.3590    3.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -2.1211    1.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6148   -2.9534    0.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    1.8702   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    1.9656   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    2.5909   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    2.8097   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    3.4351   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    3.8739   -2.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488    2.3822    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    2.6083    0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    1.7626    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    1.3427    2.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    0.7091    3.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.5640    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    2.7093   -1.5572 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.4827    2.7672   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    3.6718   -3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    3.6945   -3.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    4.5887   -4.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    2.8744   -2.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.9920   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    1.9324   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.1475   -1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -1.5100    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -2.3102    1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124   -2.1870    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257   -2.9770    1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -0.4132   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050   -0.2865   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    0.8199   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.2174   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -0.4879    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.4360   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -2.8146   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -2.3108   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -2.8633    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -4.3878   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -4.2025    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -5.5625    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -3.8538    2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -1.6389    3.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -1.5588    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -3.7372    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    2.9130   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    4.8277   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522    4.0543   -3.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    3.0949   -3.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9837    2.3023    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    0.4058    4.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -0.1896    2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    1.3593    3.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.0870    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    4.3151   -3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    5.1988   -4.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590    2.9111   -3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -1.6530    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -3.0296    2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -3.6394    2.4271 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 22 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
  5 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 42  6  1  0
 41  8  1  0
 20 11  1  0
 33 23  1  0
 41 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
 11 52  1  6
 13 53  1  6
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  1
 17 58  1  0
 18 59  1  1
 19 60  1  0
 20 61  1  1
 21 62  1  0
 24 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 36 72  1  0
 38 73  1  0
 39 74  1  0
 43 75  1  0
 44 76  1  0
 46 77  1  0
M  CHG  1  34   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -14.694   1.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.028   1.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.028  -0.528   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.694  -1.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.361  -0.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.361   1.061   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.027   1.831   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0     -12.027  -1.249   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.693  -0.479   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.693   1.061   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -14.694  -2.789   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -13.361  -3.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.027  -2.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.360   1.831   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.026   4.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.360   3.371   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.026   1.061   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.692   1.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.692   3.371   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.026   5.681   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.360   6.451   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.359   4.141   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.359   1.061   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.359  -0.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.361  -5.099   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.694  -5.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.694  -7.409   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.361  -8.179   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.027  -7.409   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.027  -5.869   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.693  -8.179   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -17.362   1.782   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -13.361  -9.719   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.360  -3.916   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.590  -5.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.050  -5.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.280  -3.916   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.050  -2.583   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.590  -2.583   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.360  -1.249   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.280  -1.249   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.360  -6.584   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.280  -6.584   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.740  -3.916   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.590  -7.917   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.693  -9.719   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    6    8    4                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    9    5   13                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9    7   14                                                  
CONECT   11    4   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13    8   12                                                       
CONECT   14   10   16   17                                                  
CONECT   15   16   19   20                                                  
CONECT   16   14   15                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   15   22                                                  
CONECT   20   15   21                                                       
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   18   24                                                       
CONECT   24   23                                                            
CONECT   25   12   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   25   29                                                       
CONECT   31   29   46                                                       
CONECT   32    2                                                            
CONECT   33   28                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39    9                                                       
CONECT   41   38                                                            
CONECT   42   35   45                                                       
CONECT   43   36                                                            
CONECT   44   37                                                            
CONECT   45   42                                                            
CONECT   46   31                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0039966
HETATM    1  C1  UNL     1       8.243  -0.219  -1.353  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.003  -1.154  -0.318  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.730  -1.274   0.200  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.697  -0.503  -0.271  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.407  -0.603   0.233  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.348   0.238  -0.300  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.110   0.170   0.152  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.087   1.038  -0.421  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.240   1.026   0.005  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.607   0.143   0.997  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.985  -1.198   0.717  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.347  -1.450   0.839  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.561  -2.721   0.338  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.023  -2.969  -0.013  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.099  -4.280  -0.504  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.108  -3.734   1.334  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.423  -4.771   0.705  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.249  -3.054   2.375  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.034  -2.359   3.294  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.290  -2.121   1.674  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.615  -2.953   0.994  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.126   1.870  -0.573  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.533   1.966  -0.214  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.435   2.591  -1.085  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.751   2.810  -0.823  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.613   3.435  -1.717  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.118   3.874  -2.966  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.249   2.382   0.403  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.594   2.608   0.663  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.413   1.763   1.299  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.911   1.343   2.511  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.035   0.709   3.421  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.061   1.564   0.974  1.00  0.00           C  
HETATM   34  O11 UNL     1      -0.726   2.709  -1.557  1.00  0.00           O1+
HETATM   35  C24 UNL     1       0.483   2.767  -1.998  1.00  0.00           C  
HETATM   36  C25 UNL     1       0.782   3.672  -3.017  1.00  0.00           C  
HETATM   37  C26 UNL     1       2.095   3.695  -3.450  1.00  0.00           C  
HETATM   38  O12 UNL     1       2.442   4.589  -4.474  1.00  0.00           O  
HETATM   39  C27 UNL     1       3.052   2.874  -2.909  1.00  0.00           C  
HETATM   40  C28 UNL     1       2.722   1.992  -1.904  1.00  0.00           C  
HETATM   41  C29 UNL     1       1.412   1.932  -1.437  1.00  0.00           C  
HETATM   42  O13 UNL     1       3.645   1.147  -1.325  1.00  0.00           O  
HETATM   43  C30 UNL     1       4.197  -1.510   1.228  1.00  0.00           C  
HETATM   44  C31 UNL     1       5.241  -2.310   1.725  1.00  0.00           C  
HETATM   45  C32 UNL     1       6.512  -2.187   1.204  1.00  0.00           C  
HETATM   46  O14 UNL     1       7.526  -2.977   1.700  1.00  0.00           O  
HETATM   47  H1  UNL     1       7.625  -0.413  -2.252  1.00  0.00           H  
HETATM   48  H2  UNL     1       9.305  -0.286  -1.697  1.00  0.00           H  
HETATM   49  H3  UNL     1       8.087   0.820  -1.036  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.856   0.217  -1.059  1.00  0.00           H  
HETATM   51  H5  UNL     1       1.806  -0.488   0.940  1.00  0.00           H  
HETATM   52  H6  UNL     1      -0.765  -1.436  -0.370  1.00  0.00           H  
HETATM   53  H7  UNL     1      -2.008  -2.815  -0.640  1.00  0.00           H  
HETATM   54  H8  UNL     1      -4.291  -2.311  -0.867  1.00  0.00           H  
HETATM   55  H9  UNL     1      -4.664  -2.863   0.863  1.00  0.00           H  
HETATM   56  H10 UNL     1      -4.874  -4.388  -1.121  1.00  0.00           H  
HETATM   57  H11 UNL     1      -3.008  -4.202   1.799  1.00  0.00           H  
HETATM   58  H12 UNL     1      -1.492  -5.562   1.291  1.00  0.00           H  
HETATM   59  H13 UNL     1      -0.659  -3.854   2.877  1.00  0.00           H  
HETATM   60  H14 UNL     1      -1.547  -1.639   3.751  1.00  0.00           H  
HETATM   61  H15 UNL     1       0.286  -1.559   2.457  1.00  0.00           H  
HETATM   62  H16 UNL     1       0.799  -3.737   1.559  1.00  0.00           H  
HETATM   63  H17 UNL     1      -3.026   2.913  -2.032  1.00  0.00           H  
HETATM   64  H18 UNL     1      -4.554   4.828  -2.896  1.00  0.00           H  
HETATM   65  H19 UNL     1      -5.952   4.054  -3.695  1.00  0.00           H  
HETATM   66  H20 UNL     1      -4.485   3.095  -3.445  1.00  0.00           H  
HETATM   67  H21 UNL     1      -6.984   2.302   1.560  1.00  0.00           H  
HETATM   68  H22 UNL     1      -4.552   0.406   4.355  1.00  0.00           H  
HETATM   69  H23 UNL     1      -3.645  -0.190   2.902  1.00  0.00           H  
HETATM   70  H24 UNL     1      -3.151   1.359   3.630  1.00  0.00           H  
HETATM   71  H25 UNL     1      -2.447   1.087   1.736  1.00  0.00           H  
HETATM   72  H26 UNL     1       0.012   4.315  -3.435  1.00  0.00           H  
HETATM   73  H27 UNL     1       1.779   5.199  -4.891  1.00  0.00           H  
HETATM   74  H28 UNL     1       4.059   2.911  -3.260  1.00  0.00           H  
HETATM   75  H29 UNL     1       3.226  -1.653   1.676  1.00  0.00           H  
HETATM   76  H30 UNL     1       5.072  -3.030   2.516  1.00  0.00           H  
HETATM   77  H31 UNL     1       7.372  -3.639   2.427  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   43   43
CONECT    6    7    7   42
CONECT    7    8   51
CONECT    8    9    9   41
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   20   52
CONECT   12   13
CONECT   13   14   16   53
CONECT   14   15   54   55
CONECT   15   56
CONECT   16   17   18   57
CONECT   17   58
CONECT   18   19   20   59
CONECT   19   60
CONECT   20   21   61
CONECT   21   62
CONECT   22   23   34   34
CONECT   23   24   24   33
CONECT   24   25   63
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   64   65   66
CONECT   28   29   30
CONECT   29   67
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   68   69   70
CONECT   33   71
CONECT   34   35
CONECT   35   36   36   41
CONECT   36   37   72
CONECT   37   38   39   39
CONECT   38   73
CONECT   39   40   74
CONECT   40   41   41   42
CONECT   43   44   75
CONECT   44   45   45   76
CONECT   45   46
CONECT   46   77
END

HMDB0039966
     RDKit          3D
Malvidin 3-glucoside-4-vinylguaiacol
 77 82  0  0  0  0  0  0  0  0999 V2000
    8.2434   -0.2188   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0033   -1.1543   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -1.2739    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -0.5027   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -0.6030    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    0.2375   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1705    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.0379   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.0256    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.1432    0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -1.1982    0.7171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3474   -1.4504    0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -2.7208    0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0230   -2.9692   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989   -4.2805   -0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -3.7336    1.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4230   -4.7712    0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -3.0540    2.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0338   -2.3590    3.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -2.1211    1.6744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6148   -2.9534    0.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    1.8702   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    1.9656   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    2.5909   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515    2.8097   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    3.4351   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    3.8739   -2.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488    2.3822    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    2.6083    0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    1.7626    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    1.3427    2.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    0.7091    3.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.5640    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    2.7093   -1.5572 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.4827    2.7672   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    3.6718   -3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    3.6945   -3.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    4.5887   -4.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    2.8744   -2.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.9920   -1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    1.9324   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.1475   -1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -1.5100    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -2.3102    1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124   -2.1870    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257   -2.9770    1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -0.4132   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050   -0.2865   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    0.8199   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.2174   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -0.4879    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.4360   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -2.8146   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -2.3108   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -2.8633    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739   -4.3878   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -4.2025    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -5.5625    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -3.8538    2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -1.6389    3.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -1.5588    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -3.7372    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    2.9130   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    4.8277   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9522    4.0543   -3.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    3.0949   -3.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9837    2.3023    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    0.4058    4.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -0.1896    2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    1.3593    3.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.0870    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    4.3151   -3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    5.1988   -4.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590    2.9111   -3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -1.6530    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -3.0296    2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -3.6394    2.4271 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 22 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
  5 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 42  6  1  0
 41  8  1  0
 20 11  1  0
 33 23  1  0
 41 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  7 51  1  0
 11 52  1  6
 13 53  1  6
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  1
 17 58  1  0
 18 59  1  1
 19 60  1  0
 20 61  1  1
 21 62  1  0
 24 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 36 72  1  0
 38 73  1  0
 39 74  1  0
 43 75  1  0
 44 76  1  0
 46 77  1  0
M  CHG  1  34   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

11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

Traditional Name

CAS Registry Number

388089-40-5

SMILES

COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/p+1/t24-,27-,28+,29-,32+/m1/s1

InChI Key

QARRSDFIUQJIHX-QPZIMESWSA-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: HMDB0039966)
Cell membrane (HMDB: HMDB0039966)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039966)

Source

Exogenous

Exogenous (HMDB: HMDB0039966)

Food

Food (HMDB: HMDB0039966)

Fruit

Berry

Common grape (FooDB: FOOD00204)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0039966)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039966)

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	0.071 g/L	ALOGPS
logP	2.9	ALOGPS
logP	1.02	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	210.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.22 m³·mol⁻¹	ChemAxon
Polarizability	63.85 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]+	240.54	30932474
DeepCCS	[M-H]-	238.886	30932474
DeepCCS	[M-2H]-	272.923	30932474
DeepCCS	[M+Na]+	246.696	30932474
AllCCS	[M+H]+	243.6	32859911
AllCCS	[M+H-H2O]+	242.3	32859911
AllCCS	[M+NH4]+	244.7	32859911
AllCCS	[M+Na]+	245.0	32859911
AllCCS	[M-H]-	244.1	32859911
AllCCS	[M+Na-2H]-	246.4	32859911
AllCCS	[M+HCOO]-	249.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-glucoside-4-vinylguaiacol	COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1	7038.6	Standard polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol	COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1	5450.0	Standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol	COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1	5989.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #1	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5547.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #2	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5488.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #3	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5486.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #4	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5486.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #5	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5500.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #6	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5557.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TMS,isomer #7	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5503.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #1	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5274.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #10	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5245.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #11	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5247.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #12	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5227.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #13	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5236.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #14	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5238.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #15	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5262.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #16	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5254.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #17	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5231.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #18	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5259.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #19	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5256.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #2	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5262.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #20	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5279.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #21	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5297.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #3	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5254.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #4	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5279.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #5	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5302.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #6	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5321.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #7	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5249.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #8	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5218.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TMS,isomer #9	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5252.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #1	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5116.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #10	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5109.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #11	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5098.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #12	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5138.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #13	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5119.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #14	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5149.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #15	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5172.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #16	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5082.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #17	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5088.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #18	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5095.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #19	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5089.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #2	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5084.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #20	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5079.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #21	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5063.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #22	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5068.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #23	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5090.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #24	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5097.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #25	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5104.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #26	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5091.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #27	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5063.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #28	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5102.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #29	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5067.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #3	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5114.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #30	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5107.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #31	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5105.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #32	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5078.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #33	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5112.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #34	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5111.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #35	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O	5119.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #4	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5125.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #5	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5128.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #6	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5093.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #7	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5094.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #8	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5106.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,3TMS,isomer #9	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C	5133.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #1	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C	5766.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #2	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5727.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #3	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5717.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #4	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5720.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #5	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5726.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #6	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O	5774.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,1TBDMS,isomer #7	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5734.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #1	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C	5738.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #10	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5707.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #11	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O	5751.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #12	COC1=CC(C2=CC3=C(O[C@@H]4O[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]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5703.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #13	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5715.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #14	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5711.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #15	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O	5767.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #16	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5727.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #17	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5715.2	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #18	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O	5770.7	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #19	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5720.1	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #2	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C	5741.3	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #20	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O	5774.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #21	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O	5775.9	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #3	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C	5741.4	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #4	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C	5752.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #5	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C	5760.6	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #6	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC=C1O[Si](C)(C)C(C)(C)C	5803.8	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #7	COC1=CC(C2=CC3=C(O[C@@H]4O[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]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5719.5	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #8	COC1=CC(C2=CC3=C(O[C@@H]4O[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]4O)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5702.0	Semi standard non polar	33892256
Malvidin 3-glucoside-4-vinylguaiacol,2TBDMS,isomer #9	COC1=CC(C2=CC3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(C4=CC(OC)=C(O)C(OC)=C4)=[O+]C4=CC(O)=CC(=C34)O2)=CC=C1O	5731.4	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-vinylguaiacol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9200034000-34d9ab7a9e1b7e8ce537	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 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-glucoside-4-vinylguaiacol 10V, Positive-QTOF	splash10-0006-0100009000-35abb08496a30ffb3e1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 20V, Positive-QTOF	splash10-0002-1200009000-55440ebb88833e6c2247	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 40V, Positive-QTOF	splash10-01ot-9710201000-9e1ad494157096bcfa05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 10V, Negative-QTOF	splash10-000i-2300009000-8781f60b137bc3cb2692	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 20V, Negative-QTOF	splash10-000i-5600009000-43480575eff60fa749c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 40V, Negative-QTOF	splash10-0596-9200100000-05f16c079ca29cb40c72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 10V, Positive-QTOF	splash10-004i-0000905000-7827eca2f0925a18a5a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 20V, Positive-QTOF	splash10-004i-0000901000-b814a8f3f0c684ce0043	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 3-glucoside-4-vinylguaiacol 40V, Positive-QTOF	splash10-01ta-6402912000-2c0dae1da1370961c5ad	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

Not Available

FooDB ID

FDB019633

KNApSAcK ID

C00011189

Chemspider ID

30777388

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102022659

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-glucoside-4-vinylguaiacol (HMDB0039966)

MOL for HMDB0039966 (Malvidin 3-glucoside-4-vinylguaiacol)

3D MOL for HMDB0039966 (Malvidin 3-glucoside-4-vinylguaiacol)

3D SDF for HMDB0039966 (Malvidin 3-glucoside-4-vinylguaiacol)

3D-SDF for HMDB0039966 (Malvidin 3-glucoside-4-vinylguaiacol)

PDB for HMDB0039966 (Malvidin 3-glucoside-4-vinylguaiacol)

3D PDB for HMDB0039966 (Malvidin 3-glucoside-4-vinylguaiacol)

SMILES for HMDB0039966 (Malvidin 3-glucoside-4-vinylguaiacol)

INCHI for HMDB0039966 (Malvidin 3-glucoside-4-vinylguaiacol)

Structure for HMDB0039966 (Malvidin 3-glucoside-4-vinylguaiacol)

3D Structure for HMDB0039966 (Malvidin 3-glucoside-4-vinylguaiacol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra