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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:09 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030806

Secondary Accession Numbers

HMDB30806

Metabolite Identification

Common Name

Petunin

Description

Petunin is found in alcoholic beverages. Petunin is isolated from muscat grapes (Vitis vinifera), muscadine grapes (Vitis rotundifolia) and other plants In probability theory, the Vysochanskij Petunin inequality gives a lower bound for the probability that a random variable with finite variance lies within a certain number of standard deviations of the variable's mean, or equivalently an upper bound for the probability that it lies further away. The sole restriction on the distribution is that it be unimodal and have finite variance. (This implies that it is a continuous probability distribution except at the mode, which may have a non-zero probability.) The theorem applies even to heavily skewed distributions and puts bounds on how much of the data is, or is not, "in the middle"

Structure

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

Petunidin 3,5-O-diglucoside
  Mrv1652309241722312D          

 45 49  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 13 45  1  0  0  0  0
M  CHG  1  12   1
M  END

HMDB0030806
     RDKit          3D
Petunin
 78 82  0  0  0  0  0  0  0  0999 V2000
   -3.0206    3.0694    6.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    1.9699    5.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    1.1327    4.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.3831    3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    0.5129    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.6398    1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.2678    2.2592 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.9957    1.5854    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    2.2673    2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.5838    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    3.3194    2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0853    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    1.3715   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    0.8425   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.9632   -1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    0.2720   -0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    0.0707   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    1.2812   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    2.1878   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.8166   -2.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   -1.0936   -2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -0.1513   -3.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446    0.8081   -4.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    0.2940   -3.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.7952   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.0740    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.3871   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    0.1280    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -0.5183   -0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -1.1628   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.6181   -1.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.4500   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -0.6517   -3.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578    0.1080   -2.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311   -2.2419   -1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417   -2.9018   -2.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -3.2499   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842   -3.3641    0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -2.6760   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -3.2858    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -0.5270    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162   -0.8008    3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515   -1.8511    3.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    0.1006    4.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -0.0788    5.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    2.9758    6.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    3.3386    7.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    3.9953    5.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    2.2193    3.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    2.6769    3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128    2.9334    3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    2.2919    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    2.0069   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.5362   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    0.9741   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    1.8187   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253    2.9566   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -1.7429   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -1.8159   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -0.9920   -4.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448    0.4608   -5.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    1.0107   -3.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.4700   -3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.0177   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -1.0928   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -2.1379   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -0.0399   -4.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -1.4052   -4.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0426    0.8388   -3.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -1.6110   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -3.7827   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -4.2304   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829   -4.0300    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -2.8995   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -3.0622    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.2783    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.9780    3.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311   -0.8462    5.5676 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 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
 28  6  1  0
 39 30  1  0
 26  8  1  0
 24 15  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
 15 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 32 66  1  0
 33 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

Petunidin 3,5-O-diglucoside
  Mrv1652309241722312D          

 45 49  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 13 45  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
HMDB0030806

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2

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

> <INCHI_KEY>
KLRABYJGMPNMSA-UHFFFAOYSA-O

> <FORMULA>
C28H33O17

> <MOLECULAR_WEIGHT>
641.5514

> <EXACT_MASS>
641.17177463

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.088571209144845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-2.5290000000000004

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.439233859706194

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.66322482644105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483954110345156

> <JCHEM_POLAR_SURFACE_AREA>
281.82

> <JCHEM_REFRACTIVITY>
154.86510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030806
     RDKit          3D
Petunin
 78 82  0  0  0  0  0  0  0  0999 V2000
   -3.0206    3.0694    6.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    1.9699    5.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    1.1327    4.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.3831    3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    0.5129    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.6398    1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.2678    2.2592 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.9957    1.5854    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    2.2673    2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.5838    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    3.3194    2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0853    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    1.3715   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    0.8425   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.9632   -1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    0.2720   -0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    0.0707   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    1.2812   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    2.1878   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.8166   -2.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   -1.0936   -2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -0.1513   -3.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446    0.8081   -4.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    0.2940   -3.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.7952   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.0740    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.3871   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    0.1280    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -0.5183   -0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -1.1628   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.6181   -1.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.4500   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -0.6517   -3.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578    0.1080   -2.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311   -2.2419   -1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417   -2.9018   -2.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -3.2499   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842   -3.3641    0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -2.6760   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -3.2858    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -0.5270    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162   -0.8008    3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515   -1.8511    3.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    0.1006    4.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -0.0788    5.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    2.9758    6.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    3.3386    7.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    3.9953    5.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    2.2193    3.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    2.6769    3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128    2.9334    3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    2.2919    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    2.0069   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.5362   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    0.9741   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    1.8187   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253    2.9566   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -1.7429   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -1.8159   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -0.9920   -4.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448    0.4608   -5.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    1.0107   -3.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.4700   -3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.0177   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -1.0928   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -2.1379   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -0.0399   -4.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -1.4052   -4.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0426    0.8388   -3.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -1.6110   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -3.7827   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -4.2304   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829   -4.0300    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -2.8995   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -3.0622    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.2783    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.9780    3.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311   -0.8462    5.5676 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 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
 28  6  1  0
 39 30  1  0
 26  8  1  0
 24 15  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
 15 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 32 66  1  0
 33 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                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Petunidin 3,5-O-diglucoside                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   14   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   29   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   13                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0030806
HETATM    1  C1  UNL     1      -3.021   3.069   6.241  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.686   1.970   5.786  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.520   1.133   4.745  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.460   1.383   3.849  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.279   0.513   2.782  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.162   0.640   1.898  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.100   1.268   2.259  1.00  0.00           O1+
HETATM    8  C6  UNL     1       0.996   1.585   1.887  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.035   2.267   2.386  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.249   2.584   1.895  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.129   3.319   2.634  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.476   2.085   0.576  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.450   1.372  -0.003  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.692   0.843  -1.308  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.013   0.963  -1.862  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.783   0.272  -0.908  1.00  0.00           O  
HETATM   17  C12 UNL     1       6.097   0.071  -1.173  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.955   1.281  -1.388  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.969   2.188  -0.313  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.187  -0.817  -2.442  1.00  0.00           C  
HETATM   21  O7  UNL     1       7.472  -1.094  -2.722  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.452  -0.151  -3.562  1.00  0.00           C  
HETATM   23  O8  UNL     1       6.145   0.808  -4.252  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.068   0.294  -3.180  1.00  0.00           C  
HETATM   25  O9  UNL     1       3.172  -0.795  -3.214  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.234   1.074   0.504  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.209   0.387  -0.050  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.051   0.128   0.596  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.934  -0.518  -0.081  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.890  -1.163  -0.682  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.191  -0.618  -1.954  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.912  -1.450  -2.757  1.00  0.00           C  
HETATM   33  C22 UNL     1      -4.766  -0.652  -3.743  1.00  0.00           C  
HETATM   34  O12 UNL     1      -5.658   0.108  -2.970  1.00  0.00           O  
HETATM   35  C23 UNL     1      -4.931  -2.242  -1.934  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.842  -2.902  -2.795  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.150  -3.250  -1.107  1.00  0.00           C  
HETATM   38  O14 UNL     1      -4.784  -3.364   0.138  1.00  0.00           O  
HETATM   39  C25 UNL     1      -2.753  -2.676  -0.889  1.00  0.00           C  
HETATM   40  O15 UNL     1      -2.254  -3.286   0.265  1.00  0.00           O  
HETATM   41  C26 UNL     1      -3.153  -0.527   2.682  1.00  0.00           C  
HETATM   42  C27 UNL     1      -4.216  -0.801   3.547  1.00  0.00           C  
HETATM   43  O16 UNL     1      -5.052  -1.851   3.361  1.00  0.00           O  
HETATM   44  C28 UNL     1      -4.363   0.101   4.626  1.00  0.00           C  
HETATM   45  O17 UNL     1      -5.372  -0.079   5.585  1.00  0.00           O  
HETATM   46  H1  UNL     1      -1.894   2.976   6.292  1.00  0.00           H  
HETATM   47  H2  UNL     1      -3.275   3.339   7.311  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.173   3.995   5.601  1.00  0.00           H  
HETATM   49  H4  UNL     1      -1.788   2.219   3.972  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.854   2.677   3.442  1.00  0.00           H  
HETATM   51  H6  UNL     1       4.813   2.933   3.258  1.00  0.00           H  
HETATM   52  H7  UNL     1       4.366   2.292   0.110  1.00  0.00           H  
HETATM   53  H8  UNL     1       4.298   2.007  -1.891  1.00  0.00           H  
HETATM   54  H9  UNL     1       6.541  -0.536  -0.371  1.00  0.00           H  
HETATM   55  H10 UNL     1       8.061   0.974  -1.453  1.00  0.00           H  
HETATM   56  H11 UNL     1       6.794   1.819  -2.330  1.00  0.00           H  
HETATM   57  H12 UNL     1       7.525   2.957  -0.632  1.00  0.00           H  
HETATM   58  H13 UNL     1       5.578  -1.743  -2.200  1.00  0.00           H  
HETATM   59  H14 UNL     1       7.820  -1.816  -2.111  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.270  -0.992  -4.324  1.00  0.00           H  
HETATM   61  H16 UNL     1       6.645   0.461  -5.034  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.716   1.011  -3.986  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.313  -0.470  -3.573  1.00  0.00           H  
HETATM   64  H19 UNL     1       0.363  -0.018  -1.070  1.00  0.00           H  
HETATM   65  H20 UNL     1      -3.921  -1.093  -0.162  1.00  0.00           H  
HETATM   66  H21 UNL     1      -3.268  -2.138  -3.330  1.00  0.00           H  
HETATM   67  H22 UNL     1      -4.209  -0.040  -4.434  1.00  0.00           H  
HETATM   68  H23 UNL     1      -5.382  -1.405  -4.301  1.00  0.00           H  
HETATM   69  H24 UNL     1      -6.043   0.839  -3.476  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.512  -1.611  -1.272  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.012  -3.783  -2.334  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.034  -4.230  -1.599  1.00  0.00           H  
HETATM   73  H28 UNL     1      -4.383  -4.030   0.733  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.163  -2.899  -1.775  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.271  -3.062   0.350  1.00  0.00           H  
HETATM   76  H31 UNL     1      -3.026  -1.278   1.924  1.00  0.00           H  
HETATM   77  H32 UNL     1      -5.855  -1.978   3.990  1.00  0.00           H  
HETATM   78  H33 UNL     1      -6.031  -0.846   5.568  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   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   13   52
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   53
CONECT   16   17
CONECT   17   18   20   54
CONECT   18   19   55   56
CONECT   19   57
CONECT   20   21   22   58
CONECT   21   59
CONECT   22   23   24   60
CONECT   23   61
CONECT   24   25   62
CONECT   25   63
CONECT   26   27
CONECT   27   28   28   64
CONECT   28   29
CONECT   29   30
CONECT   30   31   39   65
CONECT   31   32
CONECT   32   33   35   66
CONECT   33   34   67   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

HMDB0030806
     RDKit          3D
Petunin
 78 82  0  0  0  0  0  0  0  0999 V2000
   -3.0206    3.0694    6.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    1.9699    5.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    1.1327    4.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.3831    3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    0.5129    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.6398    1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.2678    2.2592 O   0  0  0  0  0  3  0  0  0  0  0  0
    0.9957    1.5854    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    2.2673    2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.5838    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    3.3194    2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0853    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    1.3715   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    0.8425   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.9632   -1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    0.2720   -0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    0.0707   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    1.2812   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    2.1878   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.8166   -2.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   -1.0936   -2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -0.1513   -3.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446    0.8081   -4.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    0.2940   -3.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.7952   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.0740    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.3871   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    0.1280    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -0.5183   -0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -1.1628   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.6181   -1.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.4500   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -0.6517   -3.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578    0.1080   -2.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311   -2.2419   -1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417   -2.9018   -2.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -3.2499   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842   -3.3641    0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -2.6760   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -3.2858    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -0.5270    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162   -0.8008    3.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515   -1.8511    3.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    0.1006    4.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -0.0788    5.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    2.9758    6.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    3.3386    7.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    3.9953    5.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    2.2193    3.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    2.6769    3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128    2.9334    3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    2.2919    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    2.0069   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.5362   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    0.9741   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    1.8187   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253    2.9566   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -1.7429   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -1.8159   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -0.9920   -4.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448    0.4608   -5.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    1.0107   -3.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.4700   -3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.0177   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -1.0928   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -2.1379   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -0.0399   -4.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -1.4052   -4.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0426    0.8388   -3.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -1.6110   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -3.7827   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -4.2304   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829   -4.0300    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -2.8995   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -3.0622    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.2783    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.9780    3.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311   -0.8462    5.5676 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 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
 28  6  1  0
 39 30  1  0
 26  8  1  0
 24 15  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
 15 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 32 66  1  0
 33 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
Muscadinin	HMDB
Petunidin 3,5-di-O-beta-D-glucoside	HMDB

Chemical Formula

C₂₈H₃₃O₁₇

Average Molecular Weight

641.5514

Monoisotopic Molecular Weight

641.17177463

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium

CAS Registry Number

25846-73-5

SMILES

COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2

InChI Identifier

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

InChI Key

KLRABYJGMPNMSA-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Catechol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen 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: HMDB0030806)
Cytoplasm (HMDB: HMDB0030806)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030806)

Source

Endogenous

Endogenous (HMDB: HMDB0030806)

Plant

Plant (HMDB: HMDB0030806)
Fabaceae (HMDB: HMDB0030806)

Exogenous

Food

Food (HMDB: HMDB0030806)

Common pea (FooDB: FOOD00141)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Berry

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	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	1.12 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-2.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	281.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.87 m³·mol⁻¹	ChemAxon
Polarizability	61.09 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]+	234.153	30932474
DeepCCS	[M-H]-	232.328	30932474
DeepCCS	[M-2H]-	265.57	30932474
DeepCCS	[M+Na]+	239.889	30932474
AllCCS	[M+H]+	237.2	32859911
AllCCS	[M+H-H2O]+	236.1	32859911
AllCCS	[M+NH4]+	238.1	32859911
AllCCS	[M+Na]+	238.4	32859911
AllCCS	[M-H]-	234.0	32859911
AllCCS	[M+Na-2H]-	236.5	32859911
AllCCS	[M+HCOO]-	239.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Petunin	COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2	5785.9	Standard polar	33892256
Petunin	COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2	5750.6	Standard non polar	33892256
Petunin	COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2	5972.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Petunin,1TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5759.7	Semi standard non polar	33892256
Petunin,1TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5803.2	Semi standard non polar	33892256
Petunin,1TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5854.9	Semi standard non polar	33892256
Petunin,1TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5844.8	Semi standard non polar	33892256
Petunin,1TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5762.3	Semi standard non polar	33892256
Petunin,1TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5803.8	Semi standard non polar	33892256
Petunin,1TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5782.0	Semi standard non polar	33892256
Petunin,1TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5808.1	Semi standard non polar	33892256
Petunin,1TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5760.1	Semi standard non polar	33892256
Petunin,1TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5804.0	Semi standard non polar	33892256
Petunin,1TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5781.7	Semi standard non polar	33892256
Petunin,2TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5591.3	Semi standard non polar	33892256
Petunin,2TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5606.7	Semi standard non polar	33892256
Petunin,2TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5652.7	Semi standard non polar	33892256
Petunin,2TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5608.5	Semi standard non polar	33892256
Petunin,2TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5627.5	Semi standard non polar	33892256
Petunin,2TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5594.4	Semi standard non polar	33892256
Petunin,2TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5639.0	Semi standard non polar	33892256
Petunin,2TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5609.3	Semi standard non polar	33892256
Petunin,2TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5627.7	Semi standard non polar	33892256
Petunin,2TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5592.5	Semi standard non polar	33892256
Petunin,2TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5641.0	Semi standard non polar	33892256
Petunin,2TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5568.7	Semi standard non polar	33892256
Petunin,2TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5610.2	Semi standard non polar	33892256
Petunin,2TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5586.8	Semi standard non polar	33892256
Petunin,2TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5594.4	Semi standard non polar	33892256
Petunin,2TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5573.1	Semi standard non polar	33892256
Petunin,2TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5608.5	Semi standard non polar	33892256
Petunin,2TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5606.1	Semi standard non polar	33892256
Petunin,2TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5584.0	Semi standard non polar	33892256
Petunin,2TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5622.3	Semi standard non polar	33892256
Petunin,2TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5641.9	Semi standard non polar	33892256
Petunin,2TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5594.4	Semi standard non polar	33892256
Petunin,2TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5585.4	Semi standard non polar	33892256
Petunin,2TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5620.1	Semi standard non polar	33892256
Petunin,2TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5593.1	Semi standard non polar	33892256
Petunin,2TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5630.2	Semi standard non polar	33892256
Petunin,2TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5614.9	Semi standard non polar	33892256
Petunin,2TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5628.5	Semi standard non polar	33892256
Petunin,2TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5605.9	Semi standard non polar	33892256
Petunin,2TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5572.7	Semi standard non polar	33892256
Petunin,2TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5592.3	Semi standard non polar	33892256
Petunin,2TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5564.1	Semi standard non polar	33892256
Petunin,2TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5605.3	Semi standard non polar	33892256
Petunin,2TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5551.9	Semi standard non polar	33892256
Petunin,2TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5645.9	Semi standard non polar	33892256
Petunin,2TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5655.4	Semi standard non polar	33892256
Petunin,2TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5610.9	Semi standard non polar	33892256
Petunin,2TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5631.4	Semi standard non polar	33892256
Petunin,2TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5605.6	Semi standard non polar	33892256
Petunin,2TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5644.3	Semi standard non polar	33892256
Petunin,2TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5608.6	Semi standard non polar	33892256
Petunin,2TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5604.9	Semi standard non polar	33892256
Petunin,2TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5583.4	Semi standard non polar	33892256
Petunin,2TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5619.3	Semi standard non polar	33892256
Petunin,2TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5597.5	Semi standard non polar	33892256
Petunin,2TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5641.6	Semi standard non polar	33892256
Petunin,2TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5616.0	Semi standard non polar	33892256
Petunin,2TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5628.3	Semi standard non polar	33892256
Petunin,2TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5605.9	Semi standard non polar	33892256
Petunin,2TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5647.2	Semi standard non polar	33892256
Petunin,2TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5651.8	Semi standard non polar	33892256
Petunin,2TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5568.7	Semi standard non polar	33892256
Petunin,2TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5585.9	Semi standard non polar	33892256
Petunin,2TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5550.6	Semi standard non polar	33892256
Petunin,2TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5600.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5338.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5398.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #100	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5454.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #101	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5418.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #102	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5386.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #103	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5435.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #104	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5467.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #105	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5436.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #106	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5484.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #107	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5409.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #108	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5480.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #109	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5458.4	Semi standard non polar	33892256
Petunin,3TMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5364.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #110	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5410.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #111	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5450.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #112	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5406.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #113	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5457.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #114	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5404.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #115	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5434.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #116	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5458.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #117	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5431.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #118	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5473.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #119	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5410.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5423.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #120	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5437.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #121	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5441.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #122	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5468.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #123	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5440.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #124	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5469.4	Semi standard non polar	33892256
Petunin,3TMS,isomer #125	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5481.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #126	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5394.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #127	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5425.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #128	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5446.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #129	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5474.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5349.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #130	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5501.4	Semi standard non polar	33892256
Petunin,3TMS,isomer #131	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5369.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #132	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5406.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #133	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5357.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #134	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5413.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #135	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5452.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #136	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5418.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #137	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5386.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #138	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5437.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #139	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5453.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5385.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #140	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5394.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #141	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5426.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #142	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5481.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #143	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5442.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #144	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5441.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #145	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5488.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #146	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5423.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #147	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5457.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #148	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5413.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #149	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5465.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5338.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #150	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5467.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #151	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5436.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #152	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5485.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #153	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5447.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #154	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5475.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #155	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5489.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #156	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5415.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #157	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5385.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #158	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5439.4	Semi standard non polar	33892256
Petunin,3TMS,isomer #159	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5409.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5397.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #160	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5482.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #161	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5460.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #162	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5406.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #163	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5435.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #164	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5503.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #165	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5455.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5375.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5387.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5425.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5385.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5384.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5420.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5378.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5428.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5420.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5434.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5338.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5381.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5323.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5385.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5331.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5375.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5396.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5428.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5383.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5439.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5427.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5398.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5361.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5422.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5374.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5393.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5385.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5424.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5421.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5432.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5373.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5428.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5385.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5424.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5372.4	Semi standard non polar	33892256
Petunin,3TMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5432.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5338.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5384.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5425.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5372.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5432.4	Semi standard non polar	33892256
Petunin,3TMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5423.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5392.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #56	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5447.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #57	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5394.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #58	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5413.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #59	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5366.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5386.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #60	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5424.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #61	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5404.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #62	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5442.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #63	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5411.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #64	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5440.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #65	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5398.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #66	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5445.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #67	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5450.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #68	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5366.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #69	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5399.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5331.1	Semi standard non polar	33892256
Petunin,3TMS,isomer #70	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5348.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #71	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5402.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #72	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5424.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #73	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5445.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #74	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5401.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #75	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5454.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #76	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5423.9	Semi standard non polar	33892256
Petunin,3TMS,isomer #77	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5390.4	Semi standard non polar	33892256
Petunin,3TMS,isomer #78	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5446.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #79	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5403.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5393.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #80	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5442.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #81	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5449.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #82	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5387.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #83	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5409.4	Semi standard non polar	33892256
Petunin,3TMS,isomer #84	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5368.5	Semi standard non polar	33892256
Petunin,3TMS,isomer #85	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5421.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #86	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5415.7	Semi standard non polar	33892256
Petunin,3TMS,isomer #87	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5383.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #88	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5437.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #89	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5436.2	Semi standard non polar	33892256
Petunin,3TMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5391.8	Semi standard non polar	33892256
Petunin,3TMS,isomer #90	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5404.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #91	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5457.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #92	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5437.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #93	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5403.4	Semi standard non polar	33892256
Petunin,3TMS,isomer #94	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5458.0	Semi standard non polar	33892256
Petunin,3TMS,isomer #95	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5410.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #96	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5437.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #97	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5458.3	Semi standard non polar	33892256
Petunin,3TMS,isomer #98	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5429.6	Semi standard non polar	33892256
Petunin,3TMS,isomer #99	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5473.9	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5985.0	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	6017.5	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	6038.4	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6014.6	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5964.6	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6021.0	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5999.1	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6019.6	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5962.4	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	6020.8	Semi standard non polar	33892256
Petunin,1TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5999.6	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #1	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6009.8	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #10	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5989.7	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #11	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6042.6	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #12	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5969.5	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #13	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5996.2	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #14	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5969.9	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #15	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5997.8	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #16	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5969.4	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #17	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5997.8	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #18	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5969.1	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #19	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5998.5	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #2	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5947.0	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #20	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5990.0	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #21	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5935.5	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #22	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5948.8	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #23	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5925.3	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #24	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	5952.5	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #25	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	5945.6	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #26	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5958.1	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #27	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5969.4	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #28	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6025.1	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #29	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	5949.3	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #3	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5972.3	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #30	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	5976.5	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #31	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	5952.3	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #32	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	5980.7	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #33	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5961.9	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #34	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5985.2	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #35	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5999.1	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #36	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5925.3	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #37	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5949.9	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #38	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5923.2	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #39	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5954.4	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #4	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5949.3	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #40	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5996.0	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6025.7	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #42	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5953.7	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #43	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5981.7	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #44	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5956.0	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #45	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5991.6	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #46	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5989.5	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #47	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5945.6	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #48	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5957.9	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #49	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5969.0	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #5	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5972.4	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #50	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	6024.9	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #51	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5961.3	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #52	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5983.2	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5999.1	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #54	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	5996.0	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #55	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1O	6026.4	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #6	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5947.0	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #7	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5973.5	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #8	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5949.0	Semi standard non polar	33892256
Petunin,2TBDMS,isomer #9	COC1=CC(C2=[O+]C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C=C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5973.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adi-5200198000-ecce516eb217ce552a6f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunin 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 - Petunin 10V, Positive-QTOF	splash10-0006-0100009000-770d0e18f72f06aab390	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunin 20V, Positive-QTOF	splash10-0079-1300009000-f318e8d5d417e7226fd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunin 40V, Positive-QTOF	splash10-03dj-6900021000-97ecec0802115181d57d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunin 10V, Negative-QTOF	splash10-0006-1100009000-3fca1945c0dbb0699c78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunin 20V, Negative-QTOF	splash10-000f-5600009000-b1c9d009642772226051	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunin 40V, Negative-QTOF	splash10-0006-9100200000-f4e9c6c829e8f29225a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunin 10V, Positive-QTOF	splash10-0089-0002904000-7860976e08a7aa470c99	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunin 20V, Positive-QTOF	splash10-01c0-1204936000-d33340eebf76b019c236	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunin 40V, Positive-QTOF	splash10-03dj-7604911000-c8bbb5d10c39c2122f9d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB002756

KNApSAcK ID

C00006728

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Petunin

METLIN ID

Not Available

PubChem Compound

75184857

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Petunin → 7-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Petunin → 7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium	details
Petunin → 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-methoxyphenyl}-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium	details

Showing metabocard for Petunin (HMDB0030806)

MOL for HMDB0030806 (Petunin)

3D MOL for HMDB0030806 (Petunin)

3D SDF for HMDB0030806 (Petunin)

3D-SDF for HMDB0030806 (Petunin)

PDB for HMDB0030806 (Petunin)

3D PDB for HMDB0030806 (Petunin)

SMILES for HMDB0030806 (Petunin)

INCHI for HMDB0030806 (Petunin)

Structure for HMDB0030806 (Petunin)

3D Structure for HMDB0030806 (Petunin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions