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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:49 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038096

Secondary Accession Numbers

HMDB38096

Metabolite Identification

Common Name

Petunidin 3-gentiobioside

Description

Petunidin 3-gentiobioside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Petunidin 3-gentiobioside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, petunidin 3-gentiobioside has been detected, but not quantified in, fruits and java plums. This could make petunidin 3-gentiobioside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061310132D          

 45 49  0  0  0  0            999 V2000
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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   -1.6500    0.0000 C   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
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  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
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  9  1  0  0  0  0
 26 16  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 30 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40  1  1  0  0  0  0
 40 15  1  0  0  0  0
 41  8  1  0  0  0  0
 41 27  1  0  0  0  0
 42 14  2  0  0  0  0
 42 26  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
 44 17  1  0  0  0  0
 44 27  1  0  0  0  0
 45 18  1  0  0  0  0
 45 28  1  0  0  0  0
M  CHG  1  42   1
M  END

HMDB0038096
     RDKit          3D
Petunidin 3-gentiobioside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -7.2438   -2.4260    2.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -3.3279    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151   -2.9284    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287   -1.5969    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -1.1782    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    0.2610    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    1.0192    0.6855 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.9381    2.3090    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    3.0113    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    4.3723    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    5.0324    1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    5.0775    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    4.4057    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    5.0973   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    3.0131    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    2.3141   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    0.8667   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    0.3145   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.2780   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    0.5244   -0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.1203   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.3911   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    1.2118   -1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    0.4393   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    1.3241    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277    0.7090    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    1.1229    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436    0.4858    1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -0.7665    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -1.0742    2.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353   -1.5294    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023   -2.2980   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -0.5768   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -1.2329   -1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -0.3555   -2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -1.7388   -2.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    0.1374   -2.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.5391   -2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.5353   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -1.8963   -2.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719   -2.0925   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -3.4494   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329   -4.3794   -0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888   -3.9005    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -5.2327    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5906   -1.6779    3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161   -3.0182    3.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0088   -1.9052    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -0.8665    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642    2.4498    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3403    6.0456    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    6.1414    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    4.7785   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    2.8043   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -1.3063   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -0.6464   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    2.1518   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    1.8865    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.0434    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    1.1430    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742    0.9167    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    2.2277    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    0.6081    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101   -1.1408    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193   -1.9961    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -2.2197    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573   -3.1096   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111   -0.0110   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -1.5539   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    0.0425   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -2.2126   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.1676   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    1.9546   -3.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.1585   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -2.4663   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.8603   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -4.2051   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379   -5.9779    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44  3  1  0
 17  6  1  0
 39 19  1  0
 15  8  1  0
 33 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
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 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
 41 76  1  0
 43 77  1  0
 45 78  1  0
M  CHG  1   7   1
M  END


  Mrv0541 05061310132D          

 45 49  0  0  0  0            999 V2000
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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   -1.6500    0.0000 C   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
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  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
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  9  1  0  0  0  0
 26 16  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 30 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40  1  1  0  0  0  0
 40 15  1  0  0  0  0
 41  8  1  0  0  0  0
 41 27  1  0  0  0  0
 42 14  2  0  0  0  0
 42 26  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
 44 17  1  0  0  0  0
 44 27  1  0  0  0  0
 45 18  1  0  0  0  0
 45 28  1  0  0  0  0
M  CHG  1  42   1
M  END
> <DATABASE_ID>
HMDB0038096

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1

> <INCHI_KEY>
DBJVUXSMCARDEQ-UHFFFAOYSA-O

> <FORMULA>
C28H33O17

> <MOLECULAR_WEIGHT>
641.5514

> <EXACT_MASS>
641.17177463

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
61.28242606335475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.9824000000000006

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.542552562711702

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.394358362588402

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
281.82

> <JCHEM_REFRACTIVITY>
155.13400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038096
     RDKit          3D
Petunidin 3-gentiobioside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -7.2438   -2.4260    2.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -3.3279    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151   -2.9284    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287   -1.5969    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -1.1782    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    0.2610    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    1.0192    0.6855 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.9381    2.3090    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    3.0113    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    4.3723    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    5.0324    1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    5.0775    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    4.4057    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    5.0973   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    3.0131    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    2.3141   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    0.8667   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    0.3145   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.2780   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    0.5244   -0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.1203   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.3911   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    1.2118   -1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    0.4393   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    1.3241    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277    0.7090    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    1.1229    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436    0.4858    1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -0.7665    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -1.0742    2.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353   -1.5294    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023   -2.2980   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -0.5768   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -1.2329   -1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -0.3555   -2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -1.7388   -2.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    0.1374   -2.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.5391   -2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.5353   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -1.8963   -2.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719   -2.0925   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -3.4494   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329   -4.3794   -0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888   -3.9005    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -5.2327    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5906   -1.6779    3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161   -3.0182    3.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0088   -1.9052    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -0.8665    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642    2.4498    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3403    6.0456    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    6.1414    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    4.7785   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    2.8043   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -1.3063   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -0.6464   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    2.1518   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    1.8865    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.0434    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    1.1430    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742    0.9167    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    2.2277    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    0.6081    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101   -1.1408    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193   -1.9961    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -2.2197    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573   -3.1096   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111   -0.0110   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -1.5539   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    0.0425   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -2.2126   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.1676   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    1.9546   -3.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.1585   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -2.4663   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.8603   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -4.2051   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379   -5.9779    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44  3  1  0
 17  6  1  0
 39 19  1  0
 15  8  1  0
 33 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
 41 76  1  0
 43 77  1  0
 45 78  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   43  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2    9   13                                                       
CONECT    3    9   15                                                       
CONECT    4   10   12                                                       
CONECT    5   10   14                                                       
CONECT    6   11   16                                                       
CONECT    7   17   29                                                       
CONECT    8   18   41                                                       
CONECT    9    2    3   26                                                  
CONECT   10    4    5   30                                                  
CONECT   11    6   12   14                                                  
CONECT   12    4   11   31                                                  
CONECT   13    2   19   32                                                  
CONECT   14    5   11   42                                                  
CONECT   15    3   19   40                                                  
CONECT   16    6   26   43                                                  
CONECT   17    7   20   44                                                  
CONECT   18    8   21   45                                                  
CONECT   19   13   15   33                                                  
CONECT   20   17   22   34                                                  
CONECT   21   18   23   35                                                  
CONECT   22   20   24   36                                                  
CONECT   23   21   25   37                                                  
CONECT   24   22   27   38                                                  
CONECT   25   23   28   39                                                  
CONECT   26    9   16   42                                                  
CONECT   27   24   41   44                                                  
CONECT   28   25   43   45                                                  
CONECT   29    7                                                            
CONECT   30   10                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40    1   15                                                       
CONECT   41    8   27                                                       
CONECT   42   14   26                                                       
CONECT   43   16   28                                                       
CONECT   44   17   27                                                       
CONECT   45   18   28                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0038096
HETATM    1  C1  UNL     1      -7.244  -2.426   2.978  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.445  -3.328   2.251  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.415  -2.928   1.433  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.129  -1.597   1.301  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.091  -1.178   0.475  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.898   0.261   0.343  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.934   1.019   0.686  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -4.938   2.309   0.633  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.085   3.011   1.022  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.162   4.372   0.994  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.339   5.032   1.395  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.062   5.077   0.566  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.900   4.406   0.171  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.793   5.097  -0.258  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.835   3.013   0.204  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.743   2.314  -0.161  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.757   0.867  -0.092  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.649   0.314  -0.456  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.526  -0.278  -0.822  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.556   0.524  -0.462  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.802   0.120  -0.838  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.671   1.391  -0.817  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.980   1.212  -1.115  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.667   0.439  -0.189  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.561   1.324   0.468  1.00  0.00           O  
HETATM   26  C18 UNL     1       6.428   0.709   1.316  1.00  0.00           C  
HETATM   27  C19 UNL     1       7.881   1.123   1.048  1.00  0.00           C  
HETATM   28  O9  UNL     1       8.744   0.486   1.924  1.00  0.00           O  
HETATM   29  C20 UNL     1       6.311  -0.766   1.457  1.00  0.00           C  
HETATM   30  O10 UNL     1       5.422  -1.074   2.500  1.00  0.00           O  
HETATM   31  C21 UNL     1       6.035  -1.529   0.209  1.00  0.00           C  
HETATM   32  O11 UNL     1       7.102  -2.298  -0.218  1.00  0.00           O  
HETATM   33  C22 UNL     1       5.541  -0.577  -0.857  1.00  0.00           C  
HETATM   34  O12 UNL     1       4.943  -1.233  -1.906  1.00  0.00           O  
HETATM   35  C23 UNL     1       1.857  -0.355  -2.280  1.00  0.00           C  
HETATM   36  O13 UNL     1       1.890  -1.739  -2.375  1.00  0.00           O  
HETATM   37  C24 UNL     1       0.600   0.137  -2.966  1.00  0.00           C  
HETATM   38  O14 UNL     1       0.535   1.539  -2.897  1.00  0.00           O  
HETATM   39  C25 UNL     1      -0.567  -0.535  -2.334  1.00  0.00           C  
HETATM   40  O15 UNL     1      -0.461  -1.896  -2.588  1.00  0.00           O  
HETATM   41  C26 UNL     1      -3.372  -2.093  -0.196  1.00  0.00           C  
HETATM   42  C27 UNL     1      -3.675  -3.449  -0.052  1.00  0.00           C  
HETATM   43  O16 UNL     1      -2.933  -4.379  -0.740  1.00  0.00           O  
HETATM   44  C28 UNL     1      -4.689  -3.900   0.753  1.00  0.00           C  
HETATM   45  O17 UNL     1      -5.015  -5.233   0.916  1.00  0.00           O  
HETATM   46  H1  UNL     1      -6.591  -1.678   3.471  1.00  0.00           H  
HETATM   47  H2  UNL     1      -7.816  -3.018   3.739  1.00  0.00           H  
HETATM   48  H3  UNL     1      -8.009  -1.905   2.330  1.00  0.00           H  
HETATM   49  H4  UNL     1      -5.702  -0.867   1.834  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.964   2.450   1.365  1.00  0.00           H  
HETATM   51  H6  UNL     1      -7.340   6.046   1.357  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.092   6.141   0.534  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.920   4.779  -0.563  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.840   2.804  -0.509  1.00  0.00           H  
HETATM   55  H10 UNL     1      -0.415  -1.306  -0.354  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.279  -0.646  -0.212  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.274   2.152  -1.541  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.519   1.887   0.183  1.00  0.00           H  
HETATM   59  H14 UNL     1       4.018   0.043   0.610  1.00  0.00           H  
HETATM   60  H15 UNL     1       6.213   1.143   2.343  1.00  0.00           H  
HETATM   61  H16 UNL     1       8.174   0.917   0.014  1.00  0.00           H  
HETATM   62  H17 UNL     1       8.016   2.228   1.214  1.00  0.00           H  
HETATM   63  H18 UNL     1       9.670   0.608   1.619  1.00  0.00           H  
HETATM   64  H19 UNL     1       7.310  -1.141   1.834  1.00  0.00           H  
HETATM   65  H20 UNL     1       5.619  -1.996   2.849  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.185  -2.220   0.421  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.757  -3.110  -0.639  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.411  -0.011  -1.310  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.655  -1.554  -2.511  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.741   0.042  -2.825  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.909  -2.213  -1.508  1.00  0.00           H  
HETATM   72  H27 UNL     1       0.701  -0.168  -4.054  1.00  0.00           H  
HETATM   73  H28 UNL     1       0.631   1.955  -3.795  1.00  0.00           H  
HETATM   74  H29 UNL     1      -1.497  -0.158  -2.776  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.464  -2.466  -1.776  1.00  0.00           H  
HETATM   76  H31 UNL     1      -2.600  -1.860  -0.874  1.00  0.00           H  
HETATM   77  H32 UNL     1      -2.164  -4.205  -1.357  1.00  0.00           H  
HETATM   78  H33 UNL     1      -4.538  -5.978   0.463  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6   41   41
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   13   52
CONECT   13   14   15   15
CONECT   14   53
CONECT   15   16
CONECT   16   17   17   54
CONECT   17   18
CONECT   18   19
CONECT   19   20   39   55
CONECT   20   21
CONECT   21   22   35   56
CONECT   22   23   57   58
CONECT   23   24
CONECT   24   25   33   59
CONECT   25   26
CONECT   26   27   29   60
CONECT   27   28   61   62
CONECT   28   63
CONECT   29   30   31   64
CONECT   30   65
CONECT   31   32   33   66
CONECT   32   67
CONECT   33   34   68
CONECT   34   69
CONECT   35   36   37   70
CONECT   36   71
CONECT   37   38   39   72
CONECT   38   73
CONECT   39   40   74
CONECT   40   75
CONECT   41   42   76
CONECT   42   43   44   44
CONECT   43   77
CONECT   44   45
CONECT   45   78
END

HMDB0038096
     RDKit          3D
Petunidin 3-gentiobioside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -7.2438   -2.4260    2.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -3.3279    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151   -2.9284    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287   -1.5969    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -1.1782    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    0.2610    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    1.0192    0.6855 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.9381    2.3090    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    3.0113    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    4.3723    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    5.0324    1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622    5.0775    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    4.4057    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    5.0973   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    3.0131    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    2.3141   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    0.8667   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    0.3145   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.2780   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    0.5244   -0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.1203   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.3911   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    1.2118   -1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    0.4393   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    1.3241    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277    0.7090    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    1.1229    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436    0.4858    1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -0.7665    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -1.0742    2.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353   -1.5294    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023   -2.2980   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -0.5768   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -1.2329   -1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -0.3555   -2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -1.7388   -2.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    0.1374   -2.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.5391   -2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.5353   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -1.8963   -2.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719   -2.0925   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -3.4494   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329   -4.3794   -0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888   -3.9005    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -5.2327    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5906   -1.6779    3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161   -3.0182    3.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0088   -1.9052    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -0.8665    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642    2.4498    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3403    6.0456    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    6.1414    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    4.7785   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    2.8043   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -1.3063   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -0.6464   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    2.1518   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    1.8865    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.0434    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    1.1430    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742    0.9167    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    2.2277    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    0.6081    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101   -1.1408    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193   -1.9961    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -2.2197    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573   -3.1096   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111   -0.0110   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -1.5539   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    0.0425   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -2.2126   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.1676   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    1.9546   -3.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.1585   -2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -2.4663   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.8603   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -4.2051   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379   -5.9779    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44  3  1  0
 17  6  1  0
 39 19  1  0
 15  8  1  0
 33 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 40 75  1  0
 41 76  1  0
 43 77  1  0
 45 78  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Petunidin 3-O-gentiobioside	HMDB

Chemical Formula

C₂₈H₃₃O₁₇

Average Molecular Weight

641.5514

Monoisotopic Molecular Weight

641.17177463

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

CAS Registry Number

39814-18-1

SMILES

COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1

InChI Key

DBJVUXSMCARDEQ-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Anisole
Catechol
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038096)
Cytoplasm (HMDB: HMDB0038096)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038096)

Source

Exogenous

Food

Food (HMDB: HMDB0038096)

Fruit

Tropical fruit

Java plum (FooDB: FOOD00386)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038096)

Not Available

Nutrient (HMDB: HMDB0038096)

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	1.22 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	-2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	281.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	155.13 m³·mol⁻¹	ChemAxon
Polarizability	61.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.964	30932474
DeepCCS	[M-H]-	225.569	30932474
DeepCCS	[M-2H]-	258.716	30932474
DeepCCS	[M+Na]+	233.83	30932474
AllCCS	[M+H]+	237.6	32859911
AllCCS	[M+H-H2O]+	236.6	32859911
AllCCS	[M+NH4]+	238.5	32859911
AllCCS	[M+Na]+	238.8	32859911
AllCCS	[M-H]-	233.4	32859911
AllCCS	[M+Na-2H]-	236.0	32859911
AllCCS	[M+HCOO]-	239.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Petunidin 3-gentiobioside	COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	6490.3	Standard polar	33892256
Petunidin 3-gentiobioside	COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	5700.3	Standard non polar	33892256
Petunidin 3-gentiobioside	COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1	5999.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Petunidin 3-gentiobioside,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5838.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5853.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5854.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5759.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5770.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5799.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5784.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5803.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5800.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5797.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5817.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5704.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5653.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5661.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5662.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5641.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5645.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5614.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5643.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5651.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5639.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5678.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5705.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5670.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5679.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5670.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5652.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5676.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5660.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5661.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5690.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5683.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5680.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5688.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5666.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5662.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5668.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5663.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5693.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5643.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5639.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5683.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5652.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5638.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5685.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5673.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5677.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5679.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5677.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5668.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5701.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5690.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5688.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5681.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5710.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5656.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5672.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5671.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5709.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5713.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5712.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5682.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5689.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5692.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5679.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5718.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5471.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5502.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #100	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5506.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #101	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5503.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #102	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5482.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #103	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5527.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #104	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5539.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #105	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5520.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #106	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5564.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #107	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5501.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #108	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5558.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #109	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5537.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5498.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #110	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5473.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #111	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5470.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #112	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5488.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #113	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5522.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #114	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5493.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #115	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5547.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #116	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5475.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #117	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5494.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #118	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5519.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #119	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5495.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5433.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #120	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5547.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #121	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5521.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #122	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5496.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #123	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5476.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #124	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5518.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #125	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5504.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #126	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5487.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #127	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5528.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #128	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5503.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #129	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5566.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5482.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #130	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5544.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #131	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5410.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #132	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5482.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #133	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5474.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #134	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5437.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #135	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5497.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #136	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5487.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #137	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5466.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #138	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5434.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #139	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5495.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5511.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #140	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5507.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #141	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5487.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #142	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5529.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #143	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5462.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #144	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5525.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #145	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5502.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #146	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5453.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #147	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5513.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #148	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5482.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #149	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5537.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5482.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #150	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5508.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #151	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5481.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #152	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5537.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #153	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5496.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #154	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5560.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #155	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5537.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #156	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5479.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #157	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5482.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #158	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5548.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #159	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5496.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5542.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #160	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5560.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #161	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5600.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #162	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5452.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #163	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5524.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #164	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5540.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #165	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5509.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5480.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5527.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5484.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5491.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5524.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5521.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5497.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5549.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5488.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5472.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5488.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5521.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5496.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5546.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5495.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5494.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5482.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5474.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5441.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5497.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5439.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5512.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5483.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5536.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5478.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5433.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5493.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5563.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5503.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5534.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5483.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5532.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5421.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5452.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5470.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5409.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5480.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5458.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5478.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5450.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5508.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5460.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5473.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5405.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #57	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5456.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #58	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5483.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #59	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5454.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5506.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #60	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5516.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #61	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5493.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #62	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5451.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #63	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5488.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #64	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5488.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #65	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5466.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #66	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5519.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #67	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5452.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #68	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5468.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #69	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5500.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5473.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #70	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5478.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #71	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5527.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #72	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5463.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #73	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5449.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #74	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5416.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #75	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5474.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #76	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5487.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #77	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5460.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #78	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5513.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #79	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5477.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5533.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #80	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5543.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #81	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5518.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #82	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5461.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #83	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5515.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #84	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5471.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #85	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5515.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #86	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5510.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #87	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5483.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #88	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5539.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #89	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5526.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5472.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #90	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5477.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #91	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5520.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #92	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5518.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #93	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5493.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #94	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5548.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #95	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	5496.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #96	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5545.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #97	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5538.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #98	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5521.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,3TMS,isomer #99	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5562.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6038.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	6036.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	6049.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6016.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	5996.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	6042.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	6022.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	6032.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6036.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6036.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,1TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6057.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6099.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	6062.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6076.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6062.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6051.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6055.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6015.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6028.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6054.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6062.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6082.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6083.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	6063.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	6052.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	6055.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	6042.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	6041.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6044.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6057.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6080.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	6077.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	6056.4	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6081.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	6032.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	6029.7	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6047.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6054.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6078.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	6034.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(O)=C1O	6010.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	6038.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6014.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6017.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6077.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6043.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	6043.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	6023.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6028.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6032.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6063.2	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6075.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6056.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6059.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6094.3	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6038.5	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6082.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6065.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6090.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6104.1	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6083.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC(O)=C1O	6076.8	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6052.6	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6075.9	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6082.0	Semi standard non polar	33892256
Petunidin 3-gentiobioside,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6105.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5540249000-394508ec3c6e23228f21	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-gentiobioside GC-MS (TMS_2_13) - 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 - Petunidin 3-gentiobioside 10V, Positive-QTOF	splash10-0006-0201009000-50b82d4fe088ab6121a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-gentiobioside 20V, Positive-QTOF	splash10-0079-1401009000-8bd0f375d87d92da2971	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-gentiobioside 40V, Positive-QTOF	splash10-06r5-7912001000-8d42bcb0e6fe716d94ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-gentiobioside 10V, Negative-QTOF	splash10-0006-3521009000-1c87813589c8e9ef1b4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-gentiobioside 20V, Negative-QTOF	splash10-03mi-4911002000-4ddb8f764c758f3a3dca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-gentiobioside 40V, Negative-QTOF	splash10-070f-9610000000-01b205f3fff19ca7c720	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-gentiobioside 10V, Positive-QTOF	splash10-00u6-0004719000-4e6639a42b56e54ae264	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-gentiobioside 20V, Positive-QTOF	splash10-014i-1319525000-34215b2561450285fdd0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-gentiobioside 40V, Positive-QTOF	splash10-0f6t-1749201000-83dfc6f272bf31dc5713	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017316

KNApSAcK ID

C00006726

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977089

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 Petunidin 3-gentiobioside (HMDB0038096)

MOL for HMDB0038096 (Petunidin 3-gentiobioside)

3D MOL for HMDB0038096 (Petunidin 3-gentiobioside)

3D SDF for HMDB0038096 (Petunidin 3-gentiobioside)

3D-SDF for HMDB0038096 (Petunidin 3-gentiobioside)

PDB for HMDB0038096 (Petunidin 3-gentiobioside)

3D PDB for HMDB0038096 (Petunidin 3-gentiobioside)

SMILES for HMDB0038096 (Petunidin 3-gentiobioside)

INCHI for HMDB0038096 (Petunidin 3-gentiobioside)

Structure for HMDB0038096 (Petunidin 3-gentiobioside)

3D Structure for HMDB0038096 (Petunidin 3-gentiobioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra